WorldWideScience

Sample records for included density dependence

  1. Numerical modelling of seawater intrusion in Shenzhen (China) using a 3D density-dependent model including tidal effects

    Science.gov (United States)

    Lu, Wei; Yang, Qingchun; Martín, Jordi D.; Juncosa, Ricardo

    2013-04-01

    During the 1990s, groundwater overexploitation has resulted in seawater intrusion in the coastal aquifer of the Shenzhen city, China. Although water supply facilities have been improved and alleviated seawater intrusion in recent years, groundwater overexploitation is still of great concern in some local areas. In this work we present a three-dimensional density-dependent numerical model developed with the FEFLOW code, which is aimed at simulating the extent of seawater intrusion while including tidal effects and different groundwater pumping scenarios. Model calibration, using waterheads and reported chloride concentration, has been performed based on the data from 14 boreholes, which were monitored from May 2008 to December 2009. A fairly good fitness between the observed and computed values was obtained by a manual trial-and-error method. Model prediction has been carried out forward 3 years with the calibrated model taking into account high, medium and low tide levels and different groundwater exploitation schemes. The model results show that tide-induced seawater intrusion significantly affects the groundwater levels and concentrations near the estuarine of the Dasha river, which implies that an important hydraulic connection exists between this river and groundwater, even considering that some anti-seepage measures were taken in the river bed. Two pumping scenarios were considered in the calibrated model in order to predict the future changes in the water levels and chloride concentration. The numerical results reveal a decreased tendency of seawater intrusion if groundwater exploitation does not reach an upper bound of about 1.32 × 104 m3/d. The model results provide also insights for controlling seawater intrusion in such coastal aquifer systems.

  2. Why Density Dependent Propulsion?

    Science.gov (United States)

    Robertson, Glen A.

    2011-01-01

    In 2004 Khoury and Weltman produced a density dependent cosmology theory they call the Chameleon, as at its nature, it is hidden within known physics. The Chameleon theory has implications to dark matter/energy with universe acceleration properties, which implies a new force mechanism with ties to the far and local density environment. In this paper, the Chameleon Density Model is discussed in terms of propulsion toward new propellant-less engineering methods.

  3. Time-dependent density functional theory (TD-DFT) coupled with reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD)

    Science.gov (United States)

    Yokogawa, D.

    2016-09-01

    Theoretical approach to design bright bio-imaging molecules is one of the most progressing ones. However, because of the system size and computational accuracy, the number of theoretical studies is limited to our knowledge. To overcome the difficulties, we developed a new method based on reference interaction site model self-consistent field explicitly including spatial electron density distribution and time-dependent density functional theory. We applied it to the calculation of indole and 5-cyanoindole at ground and excited states in gas and solution phases. The changes in the optimized geometries were clearly explained with resonance structures and the Stokes shift was correctly reproduced.

  4. density-dependent selection revisited

    Indian Academy of Sciences (India)

    Unknown

    phila under density-dependent selection. In a Drosophila culture with very high larval density the environment deteriorates in two ways over time: food tends to run out, and toxic nitrogenous metabolic wastes tend to accumulate. There is, thus, selection favouring the ability to develop fast under crowded conditions, and also ...

  5. Including Children Dependent on Ventilators in School.

    Science.gov (United States)

    Levine, Jack M.

    1996-01-01

    Guidelines for including ventilator-dependent children in school are offered, based on experience with six such students at a New York State school. Guidelines stress adherence to the medical management plan, the school-family partnership, roles of the social worker and psychologist, orientation, transportation, classroom issues, and steps toward…

  6. and density-dependent quark mass model

    Indian Academy of Sciences (India)

    We report on the study of the mass–radius (–) relation and the radial oscillations of magnetized proto strange stars. For the quark matter we have employed the very recent modification, the temperature- and density-dependent quark mass model of the well-known density-dependent quark mass model. We find that the ...

  7. Density-dependent cladogenesis in birds.

    Directory of Open Access Journals (Sweden)

    Albert B Phillimore

    2008-03-01

    Full Text Available A characteristic signature of adaptive radiation is a slowing of the rate of speciation toward the present. On the basis of molecular phylogenies, studies of single clades have frequently found evidence for a slowdown in diversification rate and have interpreted this as evidence for density dependent speciation. However, we demonstrated via simulation that large clades are expected to show stronger slowdowns than small clades, even if the probability of speciation and extinction remains constant through time. This is a consequence of exponential growth: clades, which, by chance, diversify at above the average rate early in their history, will tend to be large. They will also tend to regress back to the average diversification rate later on, and therefore show a slowdown. We conducted a meta-analysis of the distribution of speciation events through time, focusing on sequence-based phylogenies for 45 clades of birds. Thirteen of the 23 clades (57% that include more than 20 species show significant slowdowns. The high frequency of slowdowns observed in large clades is even more extreme than expected under a purely stochastic constant-rate model, but is consistent with the adaptive radiation model. Taken together, our data strongly support a model of density-dependent speciation in birds, whereby speciation slows as ecological opportunities and geographical space place limits on clade growth.

  8. Conspecific negative density dependence and forest diversity.

    Science.gov (United States)

    Johnson, Daniel J; Beaulieu, Wesley T; Bever, James D; Clay, Keith

    2012-05-18

    Conspecific negative density-dependent establishment, in which local abundance negatively affects establishment of conspecific seedlings through host-specific enemies, can influence species diversity of plant communities, but the generality of this process is not well understood. We tested the strength of density dependence using the United States Forest Service's Forest Inventory and Analysis database containing 151 species from more than 200,000 forest plots spanning 4,000,000 square kilometers. We found that most species experienced conspecific negative density dependence (CNDD), but there was little effect of heterospecific density. Additionally, abundant species exhibited weaker CNDD than rarer species, and species-rich regions exhibited stronger CNDD than species-poor regions. Collectively, our results provide evidence that CNDD is a pervasive mechanism driving diversity across a gradient from boreal to subtropical forests.

  9. Invasions with density-dependent ecological parameters.

    Science.gov (United States)

    Balasuriya, Sanjeeva

    2010-10-21

    The speed and the minimum carrying capacity needed for a successful population expansion into new territory are addressed using a reaction-diffusion model. The model is able to encapsulate a rich collection of ecological behaviours, including the Allee effect, resource depletion due to consumption, dispersal adaptation due to population pressure, biological control agents, and a range of breeding suppression mechanisms such as embryonic diapause, delayed development and sperm storage. It is shown how many of these phenomena can be characterised as density-dependence in a few fundamental ecological parameters. With the help of a powerful mathematical technique recently developed by Balasuriya and Gottwald (J. Math. Biol. 61, pp. 377-399, 2010), explicit formulae for the effect on the speed and minimum carrying capacity are obtained. Copyright © 2010 Elsevier Ltd. All rights reserved.

  10. Density-dependent growth in invasive Lionfish (Pterois volitans.

    Directory of Open Access Journals (Sweden)

    Cassandra E Benkwitt

    Full Text Available Direct demographic density dependence is necessary for population regulation and is a central concept in ecology, yet has not been studied in many invasive species, including any invasive marine fish. The red lionfish (Pterois volitans is an invasive predatory marine fish that is undergoing exponential population growth throughout the tropical western Atlantic. Invasive lionfish threaten coral-reef ecosystems, but there is currently no evidence of any natural population control. Therefore, a manipulative field experiment was conducted to test for density dependence in lionfish. Juvenile lionfish densities were adjusted on small reefs and several demographic rates (growth, recruitment, immigration, and loss were measured throughout an 8-week period. Invasive lionfish exhibited direct density dependence in individual growth rates, as lionfish grew slower at higher densities throughout the study. Individual growth in length declined linearly with increasing lionfish density, while growth in mass declined exponentially with increasing density. There was no evidence, however, for density dependence in recruitment, immigration, or loss (mortality plus emigration of invasive lionfish. The observed density-dependent growth rates may have implications for which native species are susceptible to lionfish predation, as the size and type of prey that lionfish consume is directly related to their body size. The absence of density-dependent loss, however, contrasts with many native coral-reef fish species and suggests that for the foreseeable future manual removals may be the only effective local control of this invasion.

  11. Molecular density functional theory of water including density-polarization coupling.

    Science.gov (United States)

    Jeanmairet, Guillaume; Levy, Nicolas; Levesque, Maximilien; Borgis, Daniel

    2016-06-22

    We present a three-dimensional molecular density functional theory of water derived from first-principles that relies on the particle's density and multipolar polarization density and includes the density-polarization coupling. This brings two main benefits: (i) scalar density and vectorial multipolar polarization density fields are much more tractable and give more physical insight than the full position and orientation densities, and (ii) it includes the full density-polarization coupling of water, that is known to be non-vanishing but has never been taken into account. Furthermore, the theory requires only the partial charge distribution of a water molecule and three measurable bulk properties, namely the structure factor and the Fourier components of the longitudinal and transverse dielectric susceptibilities.

  12. Density dependence of the nuclear energy-density functional

    Science.gov (United States)

    Papakonstantinou, Panagiota; Park, Tae-Sun; Lim, Yeunhwan; Hyun, Chang Ho

    2018-01-01

    Background: The explicit density dependence in the coupling coefficients entering the nonrelativistic nuclear energy-density functional (EDF) is understood to encode effects of three-nucleon forces and dynamical correlations. The necessity for the density-dependent coupling coefficients to assume the form of a preferably small fractional power of the density ρ is empirical and the power is often chosen arbitrarily. Consequently, precision-oriented parametrizations risk overfitting in the regime of saturation and extrapolations in dilute or dense matter may lose predictive power. Purpose: Beginning with the observation that the Fermi momentum kF, i.e., the cubic root of the density, is a key variable in the description of Fermi systems, we first wish to examine if a power hierarchy in a kF expansion can be inferred from the properties of homogeneous matter in a domain of densities, which is relevant for nuclear structure and neutron stars. For subsequent applications we want to determine a functional that is of good quality but not overtrained. Method: For the EDF, we fit systematically polynomial and other functions of ρ1 /3 to existing microscopic, variational calculations of the energy of symmetric and pure neutron matter (pseudodata) and analyze the behavior of the fits. We select a form and a set of parameters, which we found robust, and examine the parameters' naturalness and the quality of resulting extrapolations. Results: A statistical analysis confirms that low-order terms such as ρ1 /3 and ρ2 /3 are the most relevant ones in the nuclear EDF beyond lowest order. It also hints at a different power hierarchy for symmetric vs. pure neutron matter, supporting the need for more than one density-dependent term in nonrelativistic EDFs. The functional we propose easily accommodates known or adopted properties of nuclear matter near saturation. More importantly, upon extrapolation to dilute or asymmetric matter, it reproduces a range of existing microscopic

  13. Screening in orbital-density-dependent functionals.

    Science.gov (United States)

    Colonna, Nicola; Nguyen, Ngoc Linh; Ferretti, Andrea; Marzari, Nicola

    2018-03-01

    Electronic-structure functionals that include screening effects, such as Hubbard or Koopmans' functionals, require to describe the response of a system to the fractional addition or removal of an electron from an orbital or a manifold. Here, we present a general method to incorporate screening based on linear-response theory, and we apply it to the case of the orbital-by-orbital screening of Koopmans' functionals. We illustrate the importance of such generalization when dealing with challenging systems containing orbitals with very different chemical character, also highlighting the simple dependence of the screening on the localization of the orbitals. We choose a set of 46 transition-metal complexes for which experimental data and accurate many-body perturbation theory calculations are available. When compared to experiment, results for ionization potentials show a very good performance with a mean absolute error of $~0.2$ eV, comparable to the most accurate many-body perturbation theory approaches. These results reiterate the role of Koopmans' compliant functionals as simple and accurate quasiparticle approximations to the exact spectral functional, bypassing diagrammatic expansions and relying only on the physics of the local density or generalized-gradient approximation.

  14. Transverse momentum dependent quark densities from Lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Bernhard Musch,Philipp Hagler,John Negele,Andreas Schafer

    2011-10-01

    We study transverse momentum dependent parton distribution functions (TMDs) with non-local operators in lattice QCD, using MILC/LHPC lattices. We discuss the basic concepts of the method, including renormalization of the gauge link. Results obtained with a simplified operator geometry show visible dipole deformations of spin-dependent quark momentum densities.

  15. Transverse momentum dependent quark densities from Lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Bernhard Musch,Philipp Hagler,John Negele,Andreas Schafer

    2011-02-01

    We study transverse momentum dependent parton distribution functions (TMDs) with non-local operators in lattice QCD, using MILC/LHPC lattices. Results obtained with a simpli?ed operator geometry show visible dipole de- formations of spin-dependent quark momentum densities. We discuss the basic concepts of the method, including renormalization of the gauge link, and an ex- tension to a more elaborate operator geometry that would allow us to analyze process-dependent TMDs such as the Sivers-function.

  16. Density dependence of clutch size: habitat heterogeneity or individual adjustment?

    NARCIS (Netherlands)

    Both, C.

    1998-01-01

    1. Two hypotheses have been proposed to explain density- dependent patterns in reproduction. The habitat heterogeneity hypothesis (HHH) explains density-dependent reproduction at the population level from poorer quality territories in heterogeneous environments only being occupied at high densities.

  17. Conspecific negative density dependence in American beech

    Directory of Open Access Journals (Sweden)

    Benjamin S. Ramage

    2017-06-01

    Full Text Available Background One of the most important drivers of forest biodiversity is conspecific negative density dependence (CNDD, a reduction in performance when conspecific densities are high. While the majority of CNDD research has focused on tropical forests, evidence is mounting that CNDD may also play an important role in temperate forests. To further explore the potential reach of this phenomenon, we investigated CNDD in American beech (Fagus grandifolia in a mature mid-Atlantic forest. Methods We used bivariate point pattern analyses to examine spatial relationships between large beech trees and conspecific saplings, and we also contrasted these patterns with comparable patterns for heterospecifics. In addition, to address the possibility of dispersal limitation and the associated effects on spatial patterns, we analyzed seedling density as a function of adult conspecific abundance. Results We found that beech saplings were more repelled from large conspecifics than large heterospecifics, despite the fact that beech seedling density was positively correlated with beech basal area. However, saplings of other canopy tree species were also repelled from adult beech trees, suggesting a general suppressive effect. Nonetheless, the discrepancy between beech seedling and sapling densities beneath adult conspecifics suggests that beech seedling survival rates were reduced in vicinity of conspecific adults. Conclusions Regardless of the extent to which beech inhibits heterospecific trees, a negative effect on conspecific recruits may be critical for biodiversity maintenance. Without this conspecific suppression, a dense layer of shade-tolerant beech saplings could form beneath adult beech trees. If this were to occur, beech would have a substantial head-start following canopy disturbance, and this late-successional species could potentially dominate a stand in perpetuity, through repeated disturbance cycles.

  18. Wildlife disease elimination and density dependence

    KAUST Repository

    Potapov, A.

    2012-05-16

    Disease control by managers is a crucial response to emerging wildlife epidemics, yet the means of control may be limited by the method of disease transmission. In particular, it is widely held that population reduction, while effective for controlling diseases that are subject to density-dependent (DD) transmission, is ineffective for controlling diseases that are subject to frequency-dependent (FD) transmission. We investigate control for horizontally transmitted diseases with FD transmission where the control is via culling or harvest that is non-selective with respect to infection and the population can compensate through DD recruitment or survival. Using a mathematical model, we show that culling or harvesting can eradicate the disease, even when transmission dynamics are FD. Eradication can be achieved under FD transmission when DD birth or recruitment induces compensatory growth of new, healthy individuals, which has the net effect of reducing disease prevalence by dilution. We also show that if harvest is used simultaneously with vaccination, and there is high enough transmission coefficient, application of both controls may be less efficient than vaccination alone. We illustrate the effects of these control approaches on disease prevalence for chronic wasting disease in deer where the disease is transmitted directly among deer and through the environment.

  19. Time-dependent quantum fluid density functional theory of hydrogen ...

    Indian Academy of Sciences (India)

    dependent density; density functional theory; quantum fluid dynamics. ... (HHG) is also examined. The present approach goes beyond the linear response formalism and, in principle, calculates the TD electron density to all orders of change.

  20. A mechanistic analysis of density dependence in algal population dynamics

    Directory of Open Access Journals (Sweden)

    Adrian eBorlestean

    2015-04-01

    Full Text Available Population density regulation is a fundamental principle in ecology, but the specific process underlying functional expression of density dependence remains to be fully elucidated. One view contends that patterns of density dependence are largely fixed across a species irrespective of environmental conditions, whereas another is that the strength and expression of density dependence are fundamentally variable depending on the nature of exogenous or endogenous constraints acting on the population. We conducted a study investigating the expression of density dependence in Chlamydomonas spp. grown under a gradient from low to high nutrient density. We predicted that the relationship between per capita growth rate (pgr and population density would vary from concave up to concave down as nutrient density became less limiting and populations experienced weaker density regulation. Contrary to prediction, we found that the relationship between pgr and density became increasingly concave-up as nutrient levels increased. We also found that variation in pgr increased, and pgr levels reached higher maxima in nutrient-limited environments. Most likely, these results are attributable to population growth suppression in environments with high intraspecific competition due to limited nutrient resources. Our results suggest that density regulation is strongly variable depending on exogenous and endogenous processes acting on the population, implying that expression of density dependence depends extensively on local conditions. Additional experimental work should reveal the mechanisms influencing how the expression of density dependence varies across populations through space and time.

  1. Nuclear symmetry energy in density dependent hadronic models

    International Nuclear Information System (INIS)

    Haddad, S.

    2008-12-01

    The density dependence of the symmetry energy and the correlation between parameters of the symmetry energy and the neutron skin thickness in the nucleus 208 Pb are investigated in relativistic Hadronic models. The dependency of the symmetry energy on density is linear around saturation density. Correlation exists between the neutron skin thickness in the nucleus 208 Pb and the value of the nuclear symmetry energy at saturation density, but not with the slope of the symmetry energy at saturation density. (author)

  2. Angular momentum dependence of the nuclear level density parameter

    International Nuclear Information System (INIS)

    Aggarwal, Mamta; Kailas, S.

    2010-01-01

    Dependence of nuclear level density parameter on the angular momentum and temperature is investigated in a theoretical framework using the statistical theory of hot rotating nuclei. The structural effects are incorporated by including shell correction, shape, and deformation. The nuclei around Z≅50 with an excitation energy range of 30 to 40 MeV are considered. The calculations are in good agreement with the experimentally deduced inverse level density parameter values especially for 109 In, 113 Sb, 122 Te, 123 I, and 127 Cs nuclei.

  3. Adaptive density dependence of avian clutch size

    NARCIS (Netherlands)

    Both, C.; Tinbergen, J.M.; Visser, M.E.

    2000-01-01

    In birds, the annual mean clutch size is often negatively correlated with population density. This relationship is at least in part due to adjustment by individuals. We investigated whether this response is adaptive in two ways. First we used an optimality model to predict how optimal clutch size

  4. Modelling interactions of toxicants and density dependence in wildlife populations

    Science.gov (United States)

    Schipper, Aafke M.; Hendriks, Harrie W.M.; Kauffman, Matthew J.; Hendriks, A. Jan; Huijbregts, Mark A.J.

    2013-01-01

    1. A major challenge in the conservation of threatened and endangered species is to predict population decline and design appropriate recovery measures. However, anthropogenic impacts on wildlife populations are notoriously difficult to predict due to potentially nonlinear responses and interactions with natural ecological processes like density dependence. 2. Here, we incorporated both density dependence and anthropogenic stressors in a stage-based matrix population model and parameterized it for a density-dependent population of peregrine falcons Falco peregrinus exposed to two anthropogenic toxicants [dichlorodiphenyldichloroethylene (DDE) and polybrominated diphenyl ethers (PBDEs)]. Log-logistic exposure–response relationships were used to translate toxicant concentrations in peregrine falcon eggs to effects on fecundity. Density dependence was modelled as the probability of a nonbreeding bird acquiring a breeding territory as a function of the current number of breeders. 3. The equilibrium size of the population, as represented by the number of breeders, responded nonlinearly to increasing toxicant concentrations, showing a gradual decrease followed by a relatively steep decline. Initially, toxicant-induced reductions in population size were mitigated by an alleviation of the density limitation, that is, an increasing probability of territory acquisition. Once population density was no longer limiting, the toxicant impacts were no longer buffered by an increasing proportion of nonbreeders shifting to the breeding stage, resulting in a strong decrease in the equilibrium number of breeders. 4. Median critical exposure concentrations, that is, median toxicant concentrations in eggs corresponding with an equilibrium population size of zero, were 33 and 46 μg g−1 fresh weight for DDE and PBDEs, respectively. 5. Synthesis and applications. Our modelling results showed that particular life stages of a density-limited population may be relatively insensitive to

  5. Density and starting-energy dependent effective interaction

    International Nuclear Information System (INIS)

    Yamaguchi, Norio; Nagata, Sinobu; Kasuga, Teruo

    1979-01-01

    A new effective potential constructed from the reaction matrix calculation of nuclear matters is proposed, taking three-body effects into account. Starting from the two-body scattering equation for nuclear matters, an equation with averaged momentum is introduced as the definition of effective interaction. The parameters in the equation are the Fermi momentum and the starting energy. The nuclear density dependence and the starting energy dependence are independently treated in the potential. The effective interactions including three-body effects were calculated. The dependence on the starting energy is large. The effective interaction is more attractive in the triplet E state, and assures overall saturation without any artificial renormalization. The reaction matrix calculation can be well reproduced by the calculation with this effective potential. The results of calculation for the binding energy of He-4 and O-16 and the shell model matrix elements of O-16 are represented. (Kato, T.)

  6. Prevalence and strength of density-dependent tree recruitment

    Science.gov (United States)

    Kai Zhu; Christopher W. Woodall; Joao V.D. Monteiro; James S. Clark

    2015-01-01

    Density dependence could maintain diversity in forests, but studies continue to disagree on its role. Part of the disagreement results from the fact that different studies have evaluated different responses (survival, recruitment, or growth) of different stages (seeds, seedlings, or adults) to different inputs (density of seedlings, density or distance to adults). Most...

  7. Density-dependent electron scattering in photoexcited GaAs

    DEFF Research Database (Denmark)

    Mics, Zoltán; D'’Angio, Andrea; Jensen, Søren A.

    2013-01-01

    —In a series of systematic optical pump - terahertz probe experiments we study the density-dependent electron scattering rate in photoexcited GaAs in a large range of carrier densities. The electron scattering time decreases by as much as a factor of 4, from 320 to 60 fs, as the electron density...

  8. Density dependence of clutch size : habitat heterogeneity or individual adjustment?

    NARCIS (Netherlands)

    Both, Christiaan

    1998-01-01

    1.   Two hypotheses have been proposed to explain density-dependent patterns in reproduction. The habitat heterogeneity hypothesis (HHH) explains density-dependent reproduction at the population level from poorer quality territories in hetero geneous environments only being occupied at high

  9. Time-dependent density-functional theory concepts and applications

    CERN Document Server

    Ullrich, Carsten A

    2011-01-01

    Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of interacting electronic many-body systems formally exactly and in a practical and efficient manner. TDDFT has become the leading method for calculating excitation energies and optical properties of large molecules, with accuracies that rival traditional wave-function based methods, but at a fraction of the computational cost.This book is the first graduate-level text on the concepts and applications of TDDFT, including many examples and exercises, and extensive coverage of the literature. The book begins with a s

  10. Existence of time-dependent density-functional theory for open electronic systems: time-dependent holographic electron density theorem.

    Science.gov (United States)

    Zheng, Xiao; Yam, ChiYung; Wang, Fan; Chen, GuanHua

    2011-08-28

    We present the time-dependent holographic electron density theorem (TD-HEDT), which lays the foundation of time-dependent density-functional theory (TDDFT) for open electronic systems. For any finite electronic system, the TD-HEDT formally establishes a one-to-one correspondence between the electron density inside any finite subsystem and the time-dependent external potential. As a result, any electronic property of an open system in principle can be determined uniquely by the electron density function inside the open region. Implications of the TD-HEDT on the practicality of TDDFT are also discussed.

  11. Density-dependent synthetic gauge fields using periodically modulated interactions

    OpenAIRE

    Greschner, Sebastian; Sun, G.; Poletti, D.; Santos, Luis

    2014-01-01

    We show that density-dependent synthetic gauge fields may be engineered by combining periodically modulated interactions and Raman-assisted hopping in spin-dependent optical lattices. These fields lead to a density-dependent shift of the momentum distribution, may induce superfluid-to-Mott insulator transitions, and strongly modify correlations in the superfluid regime. We show that the interplay between the created gauge field and the broken sublattice symmetry results, as well, in an intrig...

  12. Study of nuclear level density parameter and its temperature dependence

    International Nuclear Information System (INIS)

    Nasrabadi, M. N.; Behkami, A. N.

    2000-01-01

    The nuclear level density ρ is the basic ingredient required for theoretical studies of nuclear reaction and structure. It describes the statistical nuclear properties and is expressed as a function of various constants of motion such as number of particles, excitation energy and angular momentum. In this work the energy and spin dependence of nuclear level density will be presented and discussed. In addition the level density parameter α will be extracted from this level density information, and its temperature and mass dependence will be obtained

  13. Molecular density functional theory of water including density–polarization coupling

    OpenAIRE

    Jeanmairet, Guillaume; Lévy, Nicolas; Levesque, Maximilien; Borgis, Daniel

    2016-01-01

    International audience; We present a three-dimensional molecular density functional theory of water derived fromfirst-principles that relies on the particle’s density and multipolar polarization density andincludes the density–polarization coupling. This brings two main benefits: (i) scalar densityand vectorial multipolar polarization density fields are much more tractable and give morephysical insight than the full position and orientation densities, and (ii) it includes the fulldensity–pola...

  14. Effects of density dependence in a temperate forest in northeastern China

    Science.gov (United States)

    Yao, Jie; Zhang, Xinna; Zhang, Chunyu; Zhao, Xiuhai; von Gadow, Klaus

    2016-09-01

    Negative density dependence may cause reduced clustering among individuals of the same species, and evidence is accumulating that conspecific density-dependent self-thinning is an important mechanism regulating the spatial structure of plant populations. This study evaluates that specific density dependence in three very large observational studies representing three successional stages in a temperate forest in northeastern China. The methods include standard spatial point pattern analysis and a heterogeneous Poisson process as the null model to eliminate the effects of habitat heterogeneity. The results show that most of the species exhibit conspecific density-dependent self-thinning. In the early successional stage 11 of the 16 species, in the intermediate successional stage 18 of the 21 species and in the old growth stage all 21 species exhibited density dependence after removing the effects of habitat heterogeneity. The prevalence of density dependence thus varies among the three successional stages and exhibits an increase with increasing successional stage. The proportion of species showing density dependence varied depending on whether habitat heterogeneity was removed or not. Furthermore, the strength of density dependence is closely related with species abundance. Abundant species with high conspecific aggregation tend to exhibit greater density dependence than rare species.

  15. Estimating density dependence from time series of population age structure.

    Science.gov (United States)

    Lande, Russell; Engen, Steinar; Saether, Bernt-Erik; Coulson, Tim

    2006-07-01

    Population fluctuations are caused by demographic and environmental stochasticity, time lags due to life history, and density dependence. We model a general life history allowing density dependence within and among age or stage classes in a population undergoing small or moderate fluctuations around a stable equilibrium. We develop a method for estimating the overall strength of density dependence measured by the rate of return toward equilibrium, and we also consider a simplified population description and forecasting using the density-dependent reproductive value. This generality comes at the cost of requiring a time series of the population age or stage structure instead of a univariate time series of adult or total population size. The method is illustrated by analyzing the dynamics of a fully censused population of red deer (Cervus elaphus) based on annual fluctuations of age structure through 21 years.

  16. Density-dependent feedbacks can mask environmental drivers of populations

    DEFF Research Database (Denmark)

    Dahlgren, Johan Petter

    I present some results from studies identifying environmental drivers of vital rates and population dynamics when controlling for intraspecific density statistically or experimentally, show that density dependence can be strong even in populations of slow-growing species in stressful habitats, an...

  17. Time dependent density functional calculation of plasmon response in clusters

    Science.gov (United States)

    Wang, Feng; Zhang, Feng-Shou; Eric, Suraud

    2003-02-01

    We have introduced a theoretical scheme for the efficient description of the optical response of a cluster based on the time-dependent density functional theory. The practical implementation is done by means of the fully fledged time-dependent local density approximation scheme, which is solved directly in the time domain without any linearization. As an example we consider the simple Na2 cluster and compute its surface plasmon photoabsorption cross section, which is in good agreement with the experiments.

  18. Anthropogenically-Mediated Density Dependence in a Declining Farmland Bird.

    Directory of Open Access Journals (Sweden)

    Jenny C Dunn

    Full Text Available Land management intrinsically influences the distribution of animals and can consequently alter the potential for density-dependent processes to act within populations. For declining species, high densities of breeding territories are typically considered to represent productive populations. However, as density-dependent effects of food limitation or predator pressure may occur (especially when species are dependent upon separate nesting and foraging habitats, high territory density may limit per-capita productivity. Here, we use a declining but widespread European farmland bird, the yellowhammer Emberiza citrinella L., as a model system to test whether higher territory densities result in lower fledging success, parental provisioning rates or nestling growth rates compared to lower densities. Organic landscapes held higher territory densities, but nests on organic farms fledged fewer nestlings, translating to a 5 times higher rate of population shrinkage on organic farms compared to conventional. In addition, when parental provisioning behaviour was not restricted by predation risk (i.e., at times of low corvid activity, nestling provisioning rates were higher at lower territory densities, resulting in a much greater increase in nestling mass in low density areas, suggesting that food limitation occurred at high densities. These findings in turn suggest an ecological trap, whereby preferred nesting habitat does not provide sufficient food for rearing nestlings at high population density, creating a population sink. Habitat management for farmland birds should focus not simply on creating a high nesting density, but also on ensuring heterogeneous habitats to provide food resources in close proximity to nesting birds, even if this occurs through potentially restricting overall nest density but increasing population-level breeding success.

  19. Constraining the density dependence of the symmetry energy

    International Nuclear Information System (INIS)

    Lynch, W.G.; Zhang, Y.; Coupland, D.; Danielewicz, P; Famiano, M.; Li, Z.; Tsang, B.

    2009-01-01

    Full text: The density dependence of the symmetry energy plays an important role in nuclear masses, fission barriers, collective excitations, and neutron skin thicknesses of neutron-rich nuclei. It also governs many properties of the neutron stars such as their radii, the thickness of their inner crusts, phase transitions in the stellar interior, seismic activity, and cooling rates. Experiments are beginning to provide constraints on the density dependence of the symmetry energy at sub-saturation densities. This talk will review the measurements and some of the constraints that have been obtained so far. (author)

  20. Density-dependence as a size-independent regulatory mechanism

    NARCIS (Netherlands)

    De Vladar, H.P.

    2006-01-01

    The growth function of populations is central in biomathematics. The main dogma is the existence of density-dependence mechanisms, which can be modelled with distinct functional forms that depend on the size of the Population. One important class of regulatory functions is the theta-logistic, which

  1. Impact of density-dependent symmetry energy and Coulomb ...

    Indian Academy of Sciences (India)

    Research Articles Volume 82 Issue 3 March 2014 pp 515-527 ... In this paper, we study the time evolution, impact parameter, and excitation energy dependence of IMF production for the different forms of density-dependent symmetry ... School of Physics and Material Science, Thapar University, Patiala 147 004, India ...

  2. Active Space Dependence in Multiconfiguration Pair-Density Functional Theory.

    Science.gov (United States)

    Sharma, Prachi; Truhlar, Donald G; Gagliardi, Laura

    2018-02-13

    In multiconfiguration pair-density functional theory (MC-PDFT), multiconfiguration self-consistent-field calculations and on-top density functionals are combined to describe both static and dynamic correlation. Here, we investigate how the MC-PDFT total energy and its components depend on the active space choice in the case of the H 2 and N 2 molecules. The active space dependence of the on-top pair density, the total density, the ratio of on-top pair density to half the square of the electron density, and the satisfaction of the virial theorem are also explored. We find that the density and on-top pair density do not change significantly with changes in the active space. However, the on-top ratio does change significantly with respect to active space change, and this affects the on-top energy. This study provides a foundation for designing on-top density functionals and automatizing the active space choice in MC-PDFT.

  3. Modeling of Temperature-Dependent Noise in Silicon Nanowire FETs including Self-Heating Effects

    OpenAIRE

    Anandan, P.; Malathi, N.; Mohankumar, N.

    2014-01-01

    Silicon nanowires are leading the CMOS era towards the downsizing limit and its nature will be effectively suppress the short channel effects. Accurate modeling of thermal noise in nanowires is crucial for RF applications of nano-CMOS emerging technologies. In this work, a perfect temperature-dependent model for silicon nanowires including the self-heating effects has been derived and its effects on device parameters have been observed. The power spectral density as a function of thermal resi...

  4. Temperature Dependence Viscosity and Density of Different Biodiesel Blends

    Directory of Open Access Journals (Sweden)

    Vojtěch Kumbár

    2015-01-01

    Full Text Available The main goal of this paper is to assess the effect of rapeseed oil methyl ester (RME concentration in diesel fuel on its viscosity and density behaviour. The density and dynamic viscosity were observed at various mixing ratios of RME and diesel fuel. All measurements were performed at constant temperature of 40 °C. Increasing ratio of RME in diesel fuel was reflected in increased density value and dynamic viscosity of the blend. In case of pure RME, pure diesel fuel, and a blend of both (B30, temperature dependence of dynamic viscosity and density was examined. Temperature range in the experiment was −10 °C to 80 °C. Considerable temperature dependence of dynamic viscosity and density was found and demonstrated for all three samples. This finding is in accordance with theoretical assumptions and reference data. Mathematical models were developed and tested. Temperature dependence of dynamic viscosity was modeled using a polynomial 3rd polynomial degree. Correlation coefficients R −0.796, −0.948, and −0.974 between measured and calculated values were found. Temperature dependence of density was modeled using a 2nd polynomial degree. Correlation coefficients R −0.994, −0.979, and −0.976 between measured and calculated values were acquired. The proposed models can be used for flow behaviour prediction of RME, diesel fuel, and their blends.

  5. Parity dependence of level densities in 49V

    International Nuclear Information System (INIS)

    York, B.W.

    1991-01-01

    In this research, we have studied 48 Ti(p, p 1 ) and 48 (p, p 1 γ) in an effort to determine the dependence of level densities on parity in the compound nucleus 49 V. This nuclide was chosen because of the high level density of the 49 V system (leading to good statistical accuracy) and because the target is zero spin (making the assignment of J easier). 5 refs., 3 figs

  6. Density dependence of orientational order in one-patch particles.

    Science.gov (United States)

    Iwashita, Yasutaka; Kimura, Yasuyuki

    2017-07-26

    Closely packed spherical patchy particles exhibit a range of orientationally ordered equilibrium structures depending on patch size and particle arrangement due to the existence of a sticky inter-patch interaction and rotational degrees of freedom. We experimentally study the packing density dependence of such ordering in particles with a thin deposited patch which imparts a shape anisotropy of a few percent in aspect ratio. These are confined between flat substrates with a chamber thickness of up to two particle layers. When the particles are tightly packed and almost in contact with each other, the anisotropic hard-body interaction dictates the orientational order. Thus, the order depends little on patch size, with rotational motion almost frozen. A small decrease in the density allows free rotational motion while translation is restricted to vibrational motion. This drastically changes the ordering mechanism, giving rise to a patch-size dependent equilibrium orientational order. Furthermore, within this density regime, we find yet another density-dependent transition within the tetragonal bilayer. This transition is reproduced by numerical simulation assuming no shape anisotropy, indicating that shape anisotropy is unnecessary for the transition and translational entropy significantly affects the equilibrium orientational order even in such a closely packed structure. Our study demonstrates the sensitivity of the ordering mechanism and the resulting order to the packing density, where the effect of such a tiny shape anisotropy is clearly observable owing to the patch opacity. The dependence of cluster structure in particle dispersions on patch size, confinement thickness and packing density is also reported.

  7. Radial propagation in population dynamics with density-dependent diffusion

    Science.gov (United States)

    Ngamsaad, Waipot

    2014-01-01

    Population dynamics that evolve in a radial symmetric geometry are investigated. The nonlinear reaction-diffusion model, which depends on population density, is employed as the governing equation for this system. The approximate analytical solution to this equation is found. It shows that the population density evolves from the initial state and propagates in a traveling-wave-like manner for a long-time scale. If the distance is insufficiently long, the curvature has an ineluctable influence on the density profile and front speed. In comparison, the analytical solution is in agreement with the numerical solution.

  8. Decay of autoionizing states in time-dependent density functional and reduced density matrix functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Kapoor, Varun; Brics, Martins; Bauer, Dieter [Institut fuer Physik, Universitaet Rostock, 18051 Rostock (Germany)

    2013-07-01

    Autoionizing states are inaccessible to time-dependent density functional theory (TDDFT) using known, adiabatic Kohn-Sham (KS) potentials. We determine the exact KS potential for a numerically exactly solvable model Helium atom interacting with a laser field that is populating an autoionizing state. The exact single-particle density of the population in the autoionizing state corresponds to that of the energetically lowest quasi-stationary state in the exact KS potential. We describe how this exact potential controls the decay by a barrier whose height and width allows for the density to tunnel out and decay with the same rate as in the ab initio time-dependent Schroedinger calculation. However, devising a useful exchange-correlation potential that is capable of governing such a scenario in general and in more complex systems is hopeless. As an improvement over TDDFT, time-dependent reduced density matrix functional theory has been proposed. We are able to obtain for the above described autoionization process the exact time-dependent natural orbitals (i.e., the eigenfunctions of the exact, time-dependent one-body reduced density matrix) and study the potentials that appear in the equations of motion for the natural orbitals and the structure of the two-body density matrix expanded in them.

  9. Cuticular antifungals in spiders: density- and condition dependence.

    Directory of Open Access Journals (Sweden)

    Daniel González-Tokman

    Full Text Available Animals living in groups face a high risk of disease contagion. In many arthropod species, cuticular antimicrobials constitute the first protective barrier that prevents infections. Here we report that group-living spiders produce cuticular chemicals which inhibit fungal growth. Given that cuticular antifungals may be costly to produce, we explored whether they can be modulated according to the risk of contagion (i.e. under high densities. For this purpose, we quantified cuticular antifungal activity in the subsocial crab spider Diaea ergandros in both natural nests and experimentally manipulated nests of varying density. We quantified the body-condition of spiders to test whether antifungal activity is condition dependent, as well as the effect of spider density on body-condition. We predicted cuticular antifungal activity to increase and body-condition to decrease with high spider densities, and that antifungal activity would be inversely related to body-condition. Contrary to our predictions, antifungal activity was neither density- nor condition-dependent. However, body-condition decreased with density in natural nests, but increased in experimental nests. We suggest that pathogen pressure is so important in nature that it maintains high levels of cuticular antifungal activity in spiders, impacting negatively on individual energetic condition. Future studies should identify the chemical structure of the isolated antifungal compounds in order to understand the physiological basis of a trade-off between disease prevention and energetic condition caused by group living, and its consequences in the evolution of sociality in spiders.

  10. Bulk viscosity of strange quark matter in density dependent quark ...

    Indian Academy of Sciences (India)

    Abstract. We have studied the bulk viscosity of strange quark matter in the density dependent quark mass model (DDQM) and compared results with calculations done earlier in the MIT bag model where u, d masses were neglected and first order interactions were taken into account. We find that at low temperatures and ...

  11. Density-dependent growth and metamorphosis in the larval bronze ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Biosciences; Volume 28; Issue 4. Density-dependent growth and metamorphosis in the larval bronze frog Rana temporalis is influenced by genetic relatedness of the cohort. S Girish S K Saidapur. Articles Volume 28 Issue 4 June 2003 pp 489-496 ...

  12. Density-dependent growth and metamorphosis in the larval bronze ...

    Indian Academy of Sciences (India)

    Unknown

    [Girish S and Saidapur S K 2002 Density-dependent growth and metamorphosis in the larval bronze frog Rana temporalis is influenced by genetic relatedness of the ... kin interaction during larval development in anurans seems to vary with the ... leaves were cut into small pieces of uniform size before boiling. Ten grams of ...

  13. Time-dependent density functional theory for periodic systems

    NARCIS (Netherlands)

    Kootstra, Freddie

    2001-01-01

    In this thesis the time-dependent version of density functional theory is described, which has been developed for crystalline non-metallic systems with periodicity in one to three dimensions. The application of this theory to the calculation of the optical reponse properties of a wide range of

  14. Time-dependent quantum fluid density functional theory of hydrogen ...

    Indian Academy of Sciences (India)

    A time-dependent generalized non-linear Schrödinger equation (GNLSE) of motion was earlier derived in our laboratory by combining density functional theory and quantum fluid dynamics in threedimensional space. In continuation of the work reported previously, the GNLSE is applied to provide additional knowledge on ...

  15. Density-dependent changes in reproductive parameters and ...

    African Journals Online (AJOL)

    The correspondence between the temporal patterns in condition, reproductive parameters and population size are strongly suggestive of density-dependence, and indicate a compensatory response arising from reduced intraspecific competition. This is likely to have resulted from greater per capita food intake, improved ...

  16. Evidence for density dependent population regulation in southern ...

    African Journals Online (AJOL)

    The means by which populations are regulated form a central theme in conservation biology, and much debate has revolved around density dependence as a mechanism driving population ... A significant increase in adult female survival was evident which is likely to have given rise to recent changes in population growth.

  17. Evolution of density-dependent movement during experimental range expansions.

    Science.gov (United States)

    Fronhofer, E A; Gut, S; Altermatt, F

    2017-12-01

    Range expansions and biological invasions are prime examples of transient processes that are likely impacted by rapid evolutionary changes. As a spatial process, range expansions are driven by dispersal and movement behaviour. Although it is widely accepted that dispersal and movement may be context-dependent, for instance density-dependent, and best represented by reaction norms, the evolution of density-dependent movement during range expansions has received little experimental attention. We therefore tested current theory predicting the evolution of increased movement at low densities at range margins using highly replicated and controlled range expansion experiments across multiple genotypes of the protist model system Tetrahymena thermophila. Although rare, we found evolutionary changes during range expansions even in the absence of initial standing genetic variation. Range expansions led to the evolution of negatively density-dependent movement at range margins. In addition, we report the evolution of increased intrastrain competitive ability and concurrently decreased population growth rates in range cores. Our findings highlight the importance of understanding movement and dispersal as evolving reaction norms and plastic life-history traits of central relevance for range expansions, biological invasions and the dynamics of spatially structured systems in general. © 2017 European Society For Evolutionary Biology. Journal of Evolutionary Biology © 2017 European Society For Evolutionary Biology.

  18. Density of biogas digestate depending on temperature and composition.

    Science.gov (United States)

    Gerber, Mandy; Schneider, Nico

    2015-09-01

    Density is one of the most important physical properties of biogas digestate to ensure an optimal dimensioning and a precise design of biogas plant components like stirring devices, pumps and heat exchangers. In this study the density of biogas digestates with different compositions was measured using pycnometers at ambient pressure in a temperature range from 293.15 to 313.15K. The biogas digestates were taken from semi-continuous experiments, in which the marine microalga Nannochloropsis salina, corn silage and a mixture of both were used as feedstocks. The results show an increase of density with increasing total solid content and a decrease with increasing temperature. Three equations to calculate the density of biogas digestate were set up depending on temperature as well as on the total solid content, organic composition and elemental composition, respectively. All correlations show a relative deviation below 1% compared to experimental data. Copyright © 2015. Published by Elsevier Ltd.

  19. Model dependence of isospin sensitive observables at high densities

    International Nuclear Information System (INIS)

    Guo, Wen-Mei; Yong, Gao-Chan; Wang, Yongjia; Li, Qingfeng; Zhang, Hongfei; Zuo, Wei

    2013-01-01

    Within two different frameworks of isospin-dependent transport model, i.e., Boltzmann–Uehling–Uhlenbeck (IBUU04) and Ultrarelativistic Quantum Molecular Dynamics (UrQMD) transport models, sensitive probes of nuclear symmetry energy are simulated and compared. It is shown that neutron to proton ratio of free nucleons, π − /π + ratio as well as isospin-sensitive transverse and elliptic flows given by the two transport models with their “best settings”, all have obvious differences. Discrepancy of numerical value of isospin-sensitive n/p ratio of free nucleon from the two models mainly originates from different symmetry potentials used and discrepancies of numerical value of charged π − /π + ratio and isospin-sensitive flows mainly originate from different isospin-dependent nucleon–nucleon cross sections. These demonstrations call for more detailed studies on the model inputs (i.e., the density- and momentum-dependent symmetry potential and the isospin-dependent nucleon–nucleon cross section in medium) of isospin-dependent transport model used. The studies of model dependence of isospin sensitive observables can help nuclear physicists to pin down the density dependence of nuclear symmetry energy through comparison between experiments and theoretical simulations scientifically

  20. Continuous Dependence on the Density for Stratified Steady Water Waves

    Science.gov (United States)

    Chen, Robin Ming; Walsh, Samuel

    2016-02-01

    There are two distinct regimes commonly used to model traveling waves in stratified water: continuous stratification, where the density is smooth throughout the fluid, and layer-wise continuous stratification, where the fluid consists of multiple immiscible strata. The former is the more physically accurate description, but the latter is frequently more amenable to analysis and computation. By the conservation of mass, the density is constant along the streamlines of the flow; the stratification can therefore be specified by prescribing the value of the density on each streamline. We call this the streamline density function. Our main result states that, for every smoothly stratified periodic traveling wave in a certain small-amplitude regime, there is an L ∞ neighborhood of its streamline density function such that, for any piecewise smooth streamline density function in that neighborhood, there is a corresponding traveling wave solution. Moreover, the mapping from streamline density function to wave is Lipschitz continuous in a certain function space framework. As this neighborhood includes piecewise smooth densities with arbitrarily many jump discontinues, this theorem provides a rigorous justification for the ubiquitous practice of approximating a smoothly stratified wave by a layered one. We also discuss some applications of this result to the study of the qualitative features of such waves.

  1. Disentangling density-dependent dynamics using full annual cycle models and Bayesian model weight updating

    Science.gov (United States)

    Robinson, Orin J.; McGowan, Conor P.; Devers, Patrick K.

    2017-01-01

    Density dependence regulates populations of many species across all taxonomic groups. Understanding density dependence is vital for predicting the effects of climate, habitat loss and/or management actions on wild populations. Migratory species likely experience seasonal changes in the relative influence of density dependence on population processes such as survival and recruitment throughout the annual cycle. These effects must be accounted for when characterizing migratory populations via population models.To evaluate effects of density on seasonal survival and recruitment of a migratory species, we used an existing full annual cycle model framework for American black ducks Anas rubripes, and tested different density effects (including no effects) on survival and recruitment. We then used a Bayesian model weight updating routine to determine which population model best fit observed breeding population survey data between 1990 and 2014.The models that best fit the survey data suggested that survival and recruitment were affected by density dependence and that density effects were stronger on adult survival during the breeding season than during the non-breeding season.Analysis also suggests that regulation of survival and recruitment by density varied over time. Our results showed that different characterizations of density regulations changed every 8–12 years (three times in the 25-year period) for our population.Synthesis and applications. Using a full annual cycle, modelling framework and model weighting routine will be helpful in evaluating density dependence for migratory species in both the short and long term. We used this method to disentangle the seasonal effects of density on the continental American black duck population which will allow managers to better evaluate the effects of habitat loss and potential habitat management actions throughout the annual cycle. The method here may allow researchers to hone in on the proper form and/or strength of

  2. Does density-dependent diversification mirror ecological competitive exclusion?

    Directory of Open Access Journals (Sweden)

    Melanie J Monroe

    Full Text Available Density-dependence is a term used in ecology to describe processes such as birth and death rates that are regulated by the number of individuals in a population. Evolutionary biologists have borrowed the term to describe decreasing rates of species accumulation, suggesting that speciation and extinction rates depend on the total number of species in a clade. If this analogy with ecological density-dependence holds, diversification of clades is restricted because species compete for limited resources. We hypothesize that such competition should not only affect numbers of species, but also prevent species from being phenotypically similar. Here, we present a method to detect whether competitive interactions between species have ordered phenotypic traits on a phylogeny, assuming that competition prevents related species from having identical trait values. We use the method to analyze clades of birds and mammals, with body size as the phenotypic trait. We find no sign that competition has prevented species from having the same body size. Thus, since body size is a key ecological trait and competition does not seem to be responsible for differences in body size between species, we conclude that the diversification slowdown that is prevalent in these clades is unlikely due to the ecological interference implied by the term density dependence.

  3. Simulating density-dependent flows using the lattice Boltzmann method

    Science.gov (United States)

    Bardsley, K. J.; Sukop, M. C.

    2008-12-01

    Seawater intrusion is a classic density-dependent problem in hydrogeology. It must be fully understood in order to be able to predict and prevent groundwater deterioration in coastal areas. All of the current programs used to study this issue are either finite difference or finite element methods. Density-dependent flow problems are exceptionally challenging for conventional numerical methods due to inherent non-linearity; definitive solutions are often elusive and a completely different modeling approach may be advantageous. The lattice Boltzmann method (LBM) represents such a numerical tool because it is not based on discretization of a series of differential equations. Instead, its foundation lies in the kinetic theory of gasses as proposed by Boltzmann. A key advantage of lattice Boltzmann method is that it has the ability to solve the Navier-Stokes equations in larger conduits and pores. Recent advances in lattice Boltzmann modeling permit simulation of large-scale density-dependent ground water flow and heat/solute transport. These simulations can be accomplished while retaining the advantages of 'regular' lattice Boltzmann methods, such as solute/heat transport at high Reynolds numbers. Hence it allows for eddy diffusion brought on by inertial components of flow at higher Reynolds numbers, which may occur in some coastal aquifers. This may prove to be an advantage for freshwater/seawater interface simulations especially given the highly macroporous nature of the aquifers underlying south Florida. Simulation of these phenomena is not possible with traditional Darcy's law-based groundwater models. Some geologists and engineers have been able to successfully apply LBM to fluid flow and contaminant transport problems. There are only a handful of scientists attempting to apply LBM to density-dependent flows in general; even fewer have considered seawater intrusion. We show how this method can be applied to density-dependent flows. We present two sets of results

  4. Angular momentum dependence of the nuclear level density parameter

    Directory of Open Access Journals (Sweden)

    Gohil M.

    2014-03-01

    Full Text Available Neutron evaporation spectra alongwith γ-multiplicity has been measured from the 185Re* compound nucleus at the excitation energies ~27 and 37 MeV. Statistical model analysis of the experimental data has been carried out to extract the value of the inverse level density parameter k at different angular momentum regions (J corresponding to different γ-multiplicity. It is observed that, for the present system the value of k remains almost constant for different J. The present results on the angular momentum dependence of the nuclear level density (NLD parameter ã (=A/k, for nuclei with A ~180 is quite different from our earlier measurements in case of light and medium mass systems. The present analysis provides useful information to understand the angular momentum dependence of NLD at different nuclear mass regions.

  5. Density-Dependent Phase Polyphenism in Nonmodel Locusts: A Minireview

    Directory of Open Access Journals (Sweden)

    Hojun Song

    2011-01-01

    Full Text Available Although the specific mechanisms of locust phase transformation are wellunderstood for model locust species such as the desert locust Schistocerca gregaria and the migratory locust Locusta migratoria, the expressions of density-dependent phase polyphenism in other nonmodel locust species are not wellknown. The present paper is an attempt to review and synthesize what we know about these nonmodel locusts. Based on all available data, I find that locust phase polyphenism is expressed in many different ways in different locust species and identify a pattern that locust species often belong to large taxonomic groups which contain mostly nonswarming grasshopper species. Although locust phase polyphenism has evolved multiple times within Acrididae, I argue that its evolution should be studied from a phylogenetic perspective because I find similar density-dependent phenotypic plasticity among closely related species. Finally, I emphasize the importance of comparative analyses in understanding the evolution of locust phase and propose a phylogeny-based research framework.

  6. Model dependence in the density content of nuclear symmetry energy

    International Nuclear Information System (INIS)

    Mondal, C.; Agrawal, B.K.; Singh, S.K.; Patra, S.K.; Centelles, M.; Viñas, X.; Colò, G.; Roca-Maza, X.; Paar, N.

    2014-01-01

    Apart from very few light nuclei, all nuclear systems in nature, starting from tiny finite nuclei to huge astrophysical objects like neutron stars, are asymmetric. Densities of these systems vary over a wide range. So, accurate knowledge of symmetry energy over a wide range of density is very essential to understand several phenomena in finite nuclei as well as in neutron stars. We have shown using a representative set of systematically varied mean models that the correlation of symmetry energy slope parameter with the neutron skin thickness in 208 Pb nucleus has a noticeable amount of model dependence. The investigations in order to unveil the source of the model dependence in such correlations are underway

  7. Density-dependent vulnerability of forest ecosystems to drought

    Science.gov (United States)

    Bottero, Alessandra; D'Amato, Anthony W.; Palik, Brian J.; Bradford, John B.; Fraver, Shawn; Battaglia, Mike A.; Asherin, Lance A.

    2017-01-01

    1. Climate models predict increasing drought intensity and frequency for many regions, which may have negative consequences for tree recruitment, growth and mortality, as well as forest ecosystem services. Furthermore, practical strategies for minimizing vulnerability to drought are limited. Tree population density, a metric of tree abundance in a given area, is a primary driver of competitive intensity among trees, which influences tree growth and mortality. Manipulating tree population density may be a mechanism for moderating drought-induced stress and growth reductions, although the relationship between tree population density and tree drought vulnerability remains poorly quantified, especially across climatic gradients.2. In this study, we examined three long-term forest ecosystem experiments in two widely distributed North American pine species, ponderosa pine Pinus ponderosa (Lawson & C. Lawson) and red pine Pinus resinosa (Aiton), to better elucidate the relationship between tree population density, growth and drought. These experiments span a broad latitude and aridity range and include tree population density treatments that have been purposefully maintained for several decades. We investigated how tree population density influenced resistance (growth during drought) and resilience (growth after drought compared to pre-drought growth) of stand-level growth during and after documented drought events.3. Our results show that relative tree population density was negatively related to drought resistance and resilience, indicating that trees growing at lower densities were less vulnerable to drought. This result was apparent in all three forest ecosystems, and was consistent across species, stand age and drought intensity.4. Synthesis and applications. Our results highlighted that managing pine forest ecosystems at low tree population density represents a promising adaptive strategy for reducing the adverse impacts of drought on forest growth in coming decades

  8. Nuclear level density parameter 's dependence on angular momentum

    International Nuclear Information System (INIS)

    Aggarwal, Mamta; Kailas, S.

    2009-01-01

    Nuclear level densities represent a very important ingredient in the statistical Model calculations of nuclear reaction cross sections and help to understand the microscopic features of the excited nuclei. Most of the earlier experimental nuclear level density measurements are confined to low excitation energy and low spin region. A recent experimental investigation of nuclear level densities in high excitation energy and angular momentum domain with some interesting results on inverse level density parameter's dependence on angular momentum in the region around Z=50 has motivated us to study and analyse these experimental results in a microscopic theoretical framework. In the experiment, heavy ion fusion reactions are used to populate the excited and rotating nuclei and measured the α particle evaporation spectra in coincidence with ray multiplicity. Residual nuclei are in the range of Z R 48-55 with excitation energy range 30 to 40 MeV and angular momentum in 10 to 25. The inverse level density parameter K is found to be in the range of 9.0 - 10.5 with some exceptions

  9. THE DEPENDENCE OF STAR FORMATION EFFICIENCY ON GAS SURFACE DENSITY

    International Nuclear Information System (INIS)

    Burkert, Andreas; Hartmann, Lee

    2013-01-01

    Studies by Lada et al. and Heiderman et al. have suggested that star formation mostly occurs above a threshold in gas surface density Σ of Σ c ∼ 120 M ☉ pc –2 (A K ∼ 0.8). Heiderman et al. infer a threshold by combining low-mass star-forming regions, which show a steep increase in the star formation rate per unit area Σ SFR with increasing Σ, and massive cores forming luminous stars which show a linear relation. We argue that these observations do not require a particular density threshold. The steep dependence of Σ SFR , approaching unity at protostellar core densities, is a natural result of the increasing importance of self-gravity at high densities along with the corresponding decrease in evolutionary timescales. The linear behavior of Σ SFR versus Σ in massive cores is consistent with probing dense gas in gravitational collapse, forming stars at a characteristic free-fall timescale given by the use of a particular molecular tracer. The low-mass and high-mass regions show different correlations between gas surface density and the area A spanned at that density, with A ∼ Σ –3 for low-mass regions and A ∼ Σ –1 for the massive cores; this difference, along with the use of differing techniques to measure gas surface density and star formation, suggests that connecting the low-mass regions with massive cores is problematic. We show that the approximately linear relationship between dense gas mass and stellar mass used by Lada et al. similarly does not demand a particular threshold for star formation and requires continuing formation of dense gas. Our results are consistent with molecular clouds forming by galactic hydrodynamic flows with subsequent gravitational collapse

  10. Density regulation in Northeast Atlantic fish populations: Density dependence is stronger in recruitment than in somatic growth.

    Science.gov (United States)

    Zimmermann, Fabian; Ricard, Daniel; Heino, Mikko

    2018-01-30

    Population regulation is a central concept in ecology, yet in many cases its presence and the underlying mechanisms are difficult to demonstrate. The current paradigm maintains that marine fish populations are predominantly regulated by density-dependent recruitment. While it is known that density-dependent somatic growth can be present too, its general importance remains unknown and most practical applications neglect it. This study aimed to close this gap by for the first time quantifying and comparing density dependence in growth and recruitment over a large set of fish populations. We fitted density-dependent models to time-series data on population size, recruitment and age-specific weight from commercially exploited fish populations in the Northeast Atlantic Ocean and the Baltic Sea. Data were standardized to enable a direct comparison within and among populations, and estimated parameters were used to quantify the impact of density regulation on population biomass. Statistically significant density dependence in recruitment was detected in a large proportion of populations (70%), whereas for density dependence in somatic growth the prevalence of density dependence depended heavily on the method (26% and 69%). Despite age-dependent variability, the density dependence in recruitment was consistently stronger among age groups and between alternative approaches that use weight-at-age or weight increments to assess growth. Estimates of density-dependent reduction in biomass underlined these results: 97% of populations with statistically significant parameters for growth and recruitment showed a larger impact of density-dependent recruitment on population biomass. The results reaffirm the importance of density-dependent recruitment in marine fishes, yet they also show that density dependence in somatic growth is not uncommon. Furthermore, the results are important from an applied perspective because density dependence in somatic growth affects productivity and

  11. Excitation energies from range-separated time-dependent density and density matrix functional theory.

    Science.gov (United States)

    Pernal, Katarzyna

    2012-05-14

    Time-dependent density functional theory (TD-DFT) in the adiabatic formulation exhibits known failures when applied to predicting excitation energies. One of them is the lack of the doubly excited configurations. On the other hand, the time-dependent theory based on a one-electron reduced density matrix functional (time-dependent density matrix functional theory, TD-DMFT) has proven accurate in determining single and double excitations of H(2) molecule if the exact functional is employed in the adiabatic approximation. We propose a new approach for computing excited state energies that relies on functionals of electron density and one-electron reduced density matrix, where the latter is applied in the long-range region of electron-electron interactions. A similar approach has been recently successfully employed in predicting ground state potential energy curves of diatomic molecules even in the dissociation limit, where static correlation effects are dominating. In the paper, a time-dependent functional theory based on the range-separation of electronic interaction operator is rigorously formulated. To turn the approach into a practical scheme the adiabatic approximation is proposed for the short- and long-range components of the coupling matrix present in the linear response equations. In the end, the problem of finding excitation energies is turned into an eigenproblem for a symmetric matrix. Assignment of obtained excitations is discussed and it is shown how to identify double excitations from the analysis of approximate transition density matrix elements. The proposed method used with the short-range local density approximation (srLDA) and the long-range Buijse-Baerends density matrix functional (lrBB) is applied to H(2) molecule (at equilibrium geometry and in the dissociation limit) and to Be atom. The method accounts for double excitations in the investigated systems but, unfortunately, the accuracy of some of them is poor. The quality of the other

  12. Modeling of Temperature-Dependent Noise in Silicon Nanowire FETs including Self-Heating Effects

    Directory of Open Access Journals (Sweden)

    P. Anandan

    2014-01-01

    Full Text Available Silicon nanowires are leading the CMOS era towards the downsizing limit and its nature will be effectively suppress the short channel effects. Accurate modeling of thermal noise in nanowires is crucial for RF applications of nano-CMOS emerging technologies. In this work, a perfect temperature-dependent model for silicon nanowires including the self-heating effects has been derived and its effects on device parameters have been observed. The power spectral density as a function of thermal resistance shows significant improvement as the channel length decreases. The effects of thermal noise including self-heating of the device are explored. Moreover, significant reduction in noise with respect to channel thermal resistance, gate length, and biasing is analyzed.

  13. Increased transvascular low density lipoprotein transport in insulin dependent diabetes

    DEFF Research Database (Denmark)

    Kornerup, Karen; Nordestgaard, Børge Grønne; Feldt-Rasmussen, Bo

    2003-01-01

    for albumin were 6.8+/-2.5 and 5.4+/-2.0%/h (Paltered hepatic LDL receptor expression, glycosylation of LDL, small LDL size, nephropathy, statin use, or different plasma insulin levels in diabetes patients. CONCLUSION: Transvascular LDL transport may...... accumulation and thus atherosclerosis. METHODS: We used an in vivo method for measurement of transvascular transport of low density lipoprotein (LDL) and applied it in 24 patients with insulin dependent diabetes mellitus (type 1) and in 30 healthy controls. LDL was individually sampled and autologous 131...

  14. Limits for density dependent time inhomogeneous Markov processes.

    Science.gov (United States)

    Smith, Andrew G

    2015-10-01

    A new functional law of large numbers to approximate a time inhomogeneous Markov process that is only density dependent in the limit as an index parameter goes to infinity is developed. This extends previous results by other authors to a broader class of Markov processes while relaxing some of the conditions required for those results to hold. This result is applied to a stochastic metapopulation model that accounts for spatial structure as well as within patch dynamics with the novel addition of time dependent dynamics. The resulting nonautonomous differential equation is analysed to provide conditions for extinction and persistence for a number of examples. This condition shows that the migration of a species will positively impact the reproduction in less populated areas while negatively impacting densely populated areas. Crown Copyright © 2015. Published by Elsevier Inc. All rights reserved.

  15. Ecological drivers of guanaco recruitment: variable carrying capacity and density dependence.

    Science.gov (United States)

    Marino, Andrea; Pascual, Miguel; Baldi, Ricardo

    2014-08-01

    Ungulates living in predator-free reserves offer the opportunity to study the influence of food limitation on population dynamics without the potentially confounding effects of top-down regulation or livestock competition. We assessed the influence of relative forage availability and population density on guanaco recruitment in two predator-free reserves in eastern Patagonia, with contrasting scenarios of population density. We also explored the relative contribution of the observed recruitment to population growth using a deterministic linear model to test the assumption that the studied populations were closed units. The observed densities increased twice as fast as our theoretical populations, indicating that marked immigration has taken place during the recovery phase experienced by both populations, thus we rejected the closed-population assumption. Regarding the factors driving variation in recruitment, in the low- to medium-density setting, we found a positive linear relationship between recruitment and surrogates of annual primary production, whereas no density dependence was detected. In contrast, in the high-density scenario, both annual primary production and population density showed marked effects, indicating a positive relationship between recruitment and per capita food availability above a food-limitation threshold. Our results support the idea that environmental carrying capacity fluctuates in response to climatic variation, and that these fluctuations have relevant consequences for herbivore dynamics, such as amplifying density dependence in drier years. We conclude that including the coupling between environmental variability in resources and density dependence is crucial to model ungulate population dynamics; to overlook temporal changes in carrying capacity may even mask density dependence as well as other important processes.

  16. Density dependence triggers runaway selection of reduced senescence.

    Directory of Open Access Journals (Sweden)

    Robert M Seymour

    2007-12-01

    Full Text Available In the presence of exogenous mortality risks, future reproduction by an individual is worth less than present reproduction to its fitness. Senescent aging thus results inevitably from transferring net fertility into younger ages. Some long-lived organisms appear to defy theory, however, presenting negligible senescence (e.g., hydra and extended lifespans (e.g., Bristlecone Pine. Here, we investigate the possibility that the onset of vitality loss can be delayed indefinitely, even accepting the abundant evidence that reproduction is intrinsically costly to survival. For an environment with constant hazard, we establish that natural selection itself contributes to increasing density-dependent recruitment losses. We then develop a generalized model of accelerating vitality loss for analyzing fitness optima as a tradeoff between compression and spread in the age profile of net fertility. Across a realistic spectrum of senescent age profiles, density regulation of recruitment can trigger runaway selection for ever-reducing senescence. This novel prediction applies without requirement for special life-history characteristics such as indeterminate somatic growth or increasing fecundity with age. The evolution of nonsenescence from senescence is robust to the presence of exogenous adult mortality, which tends instead to increase the age-independent component of vitality loss. We simulate examples of runaway selection leading to negligible senescence and even intrinsic immortality.

  17. Exact-exchange time-dependent density-functional theory with the frequency-dependent kernel

    International Nuclear Information System (INIS)

    Shigeta, Yasuteru; Hirao, Kimihiko; Hirata, So

    2006-01-01

    The effects of the adiabatic approximation in time-dependent density-functional theory (TDDFT) on dynamic polarizabilities and van der Waals C 6 coefficients have been analyzed quantitatively. These effects are shown to be small in the off-resonance region of the perturbation frequencies by comparing the results from the exact-exchange TDDFT employing the optimized effective potentials and the corresponding frequency-dependent kernel [time-dependent optimized effective potentials (TDOEP)] and those from the frequency-independent kernel [adiabatic TDOEP (ATDOEP)]. The magnitude of the computed dynamic polarizabilities near the static limit is found to be in the order: time-dependent Hartree-Fock (TDHF)>ATDOEP>TDOEP, whereas that of C 6 is: TDHF>TDOEP>ATDOEP

  18. Local existence of solutions to the Euler-Poisson system, including densities without compact support

    Science.gov (United States)

    Brauer, Uwe; Karp, Lavi

    2018-01-01

    Local existence and well posedness for a class of solutions for the Euler Poisson system is shown. These solutions have a density ρ which either falls off at infinity or has compact support. The solutions have finite mass, finite energy functional and include the static spherical solutions for γ = 6/5. The result is achieved by using weighted Sobolev spaces of fractional order and a new non-linear estimate which allows to estimate the physical density by the regularised non-linear matter variable. Gamblin also has studied this setting but using very different functional spaces. However we believe that the functional setting we use is more appropriate to describe a physical isolated body and more suitable to study the Newtonian limit.

  19. Analysis of electronic models for solar cells including energy resolved defect densities

    Energy Technology Data Exchange (ETDEWEB)

    Glitzky, Annegret

    2010-07-01

    We introduce an electronic model for solar cells including energy resolved defect densities. The resulting drift-diffusion model corresponds to a generalized van Roosbroeck system with additional source terms coupled with ODEs containing space and energy as parameters for all defect densities. The system has to be considered in heterostructures and with mixed boundary conditions from device simulation. We give a weak formulation of the problem. If the boundary data and the sources are compatible with thermodynamic equilibrium the free energy along solutions decays monotonously. In other cases it may be increasing, but we estimate its growth. We establish boundedness and uniqueness results and prove the existence of a weak solution. This is done by considering a regularized problem, showing its solvability and the boundedness of its solutions independent of the regularization level. (orig.)

  20. Lonely hearts or sex in the city? Density-dependent effects in mating systems.

    Science.gov (United States)

    Kokko, Hanna; Rankin, Daniel J

    2006-02-28

    Two very basic ideas in sexual selection are heavily influenced by numbers of potential mates: the evolution of anisogamy, leading to sex role differentiation, and the frequency dependence of reproductive success that tends to equalize primary sex ratios. However, being explicit about the numbers of potential mates is not typical to most evolutionary theory of sexual selection. Here, we argue that this may prevent us from finding the appropriate ecological equilibria that determine the evolutionary endpoints of selection. We review both theoretical and empirical advances on how population density may influence aspects of mating systems such as intrasexual competition, female choice or resistance, and parental care. Density can have strong effects on selective pressures, whether or not there is phenotypic plasticity in individual strategies with respect to density. Mating skew may either increase or decrease with density, which may be aided or counteracted by changes in female behaviour. Switchpoints between alternative mating strategies can be density dependent, and mate encounter rates may influence mate choice (including mutual mate choice), multiple mating, female resistance to male mating attempts, mate searching, mate guarding, parental care, and the probability of divorce. Considering density-dependent selection may be essential for understanding how populations can persist at all despite sexual conflict, but simple models seem to fail to predict the diversity of observed responses in nature. This highlights the importance of considering the interaction between mating systems and population dynamics, and we strongly encourage further work in this area.

  1. Simultaneous measurements of work function and H‒ density including caesiation of a converter surface

    Science.gov (United States)

    Cristofaro, S.; Friedl, R.; Fantz, U.

    2017-08-01

    Negative hydrogen ion sources rely on the surface conversion of neutral atomic hydrogen and positive hydrogen ions to H-. The efficiency of this process depends on the actual work function of the converter surface. By introducing caesium into the source the work function decreases, enhancing the negative ion yield. In order to study the impact of the work function on the H- surface production at similar conditions to the ones in ion sources for fusion devices like ITER and DEMO, fundamental investigations are performed in a flexible laboratory experiment. The work function of the converter surface can be absolutely measured by photoelectric effect, while a newly installed cavity ring-down spectroscopy system (CRDS) measures the H- density. The CRDS is firstly tested and characterized by investigations on H- volume production. Caesiation of a stainless steel sample is then performed in vacuum and the plasma effect on the Cs layer is investigated also for long plasma-on times. A minimum work function of (1.9±0.1) eV is reached after some minutes of plasma treatment, resulting in a reduction by a value of 0.8 eV compared to vacuum measurements. The H- density above the surface is (2.1±0.5)×1015 m-3. With further plasma exposure of the caesiated surface, the work function increases up to 3.75 eV, due to the impinging plasma particles which gradually remove the Cs layer. As a result, the H- density decreases by a factor of at least 2.

  2. Female elk contacts are neither frequency nor density dependent

    Science.gov (United States)

    Cross, Paul C.; Creech, Tyler G.; Ebinger, Michael R.; Manlove, Kezia R.; Irvine, Kathryn M.; Henningsen, John C.; Rogerson, Jared D.; Scurlock, Brandon M.; Creely, Scott

    2013-01-01

    Identifying drivers of contact rates among individuals is critical to understanding disease dynamics and implementing targeted control measures. We studied the interaction patterns of 149 female elk (Cervus canadensis) distributed across five different regions of western Wyoming over three years, defining a contact as an approach within one body length (∼2 m). Using hierarchical models that account for correlations within individuals, pairs, and groups, we found that pairwise contact rates within a group declined by a factor of three as group sizes increased 33-fold. Per capita contact rates, however, increased with group size according to a power function, such that female elk contact rates fell in between the predictions of density- or frequency-dependent disease models. We found similar patterns for the duration of contacts. Our results suggest that larger elk groups are likely to play a disproportionate role in the disease dynamics of directly transmitted infections in elk. Supplemental feeding of elk had a limited impact on pairwise interaction rates and durations, but per capita rates were more than two times higher on feeding grounds. Our statistical approach decomposes the variation in contact rate into individual, dyadic, and environmental effects, and provides insight into factors that may be targeted by disease control programs. In particular, female elk contact patterns were driven more by environmental factors such as group size than by either individual or dyad effects.

  3. Disentangling the effects of climate, density dependence, and harvest on an iconic large herbivore's population dynamics

    DEFF Research Database (Denmark)

    Koons, David; Colchero, Fernando; Hersey, Kent

    2015-01-01

    Understanding the relative effects of climate, harvest, and density dependence on population dynamics is critical for guiding sound population management, especially for ungulates in arid and semi-arid environments experiencing climate change. To address these issues for bison in southern Utah, we...... spring temperature could have a greater ‘relative effect’ on equilibrium abundance than either harvest or the strength of density dependence. Our findings highlight the utility of incorporating elasticity analyses into state-space population models, and the need to include climatic processes in wildlife...... applied a Bayesian state-space model to a 72-year time series of abundance counts. While accounting for known harvest (as well as live removal) from the population, we found that the bison population in southern Utah exhibited strong potential to grow from low density (β0 = 0.26; Bayesian credible...

  4. Disentangling the effects of climate, density dependence, and harvest on an iconic large herbivore's population dynamics.

    Science.gov (United States)

    Koons, David N; Colchero, Fernando; Hersey, Kent; Gimenez, Olivier

    2015-06-01

    Understanding the relative effects of climate, harvest, and density dependence on population dynamics is critical for guiding sound population management, especially for ungulates in arid and semiarid environments experiencing climate change. To address these issues for bison in southern Utah, USA, we applied a Bayesian state-space model to a 72-yr time series of abundance counts. While accounting for known harvest (as well as live removal) from the population, we found that the bison population in southern Utah exhibited a strong potential to grow from low density (β0 = 0.26; Bayesian credible interval based on 95% of the highest posterior density [BCI] = 0.19-0.33), and weak but statistically significant density dependence (β1 = -0.02, BCI = -0.04 to -0.004). Early spring temperatures also had strong positive effects on population growth (Pfat1 = 0.09, BCI = 0.04-0.14), much more so than precipitation and other temperature-related variables (model weight > three times more than that for other climate variables). Although we hypothesized that harvest is the primary driving force of bison population dynamics in southern Utah, our elasticity analysis indicated that changes in early spring temperature could have a greater relative effect on equilibrium abundance than either harvest or. the strength of density dependence. Our findings highlight the utility of incorporating elasticity analyses into state-space population models, and the need to include climatic processes in wildlife management policies and planning.

  5. Sensitivity and uncertainty analysis for functionals of the time-dependent nuclide density field

    International Nuclear Information System (INIS)

    Williams, M.L.; Weisbin, C.R.

    1978-04-01

    An approach to extend the present ORNL sensitivity program to include functionals of the time-dependent nuclide density field is developed. An adjoint equation for the nuclide field was derived previously by using generalized perturbation theory; the present derivation makes use of a variational principle and results in the same equation. The physical significance of this equation is discussed and compared to that of the time-dependent neutron adjoint equation. Computational requirements for determining sensitivity profiles and uncertainties for functionals of the time-dependent nuclide density vector are developed within the framework of the existing FORSS system; in this way the current capability is significantly extended. The development, testing, and use of an adjoint version of the ORIGEN isotope generation and depletion code are documented. Finally, a sample calculation is given which estimates the uncertainty in the plutonium inventory at shutdown of a PWR due to assumed uncertainties in uranium and plutonium cross sections. 8 figures, 4 tables

  6. Density-dependent growth of the polychaete Diopatra aciculata

    Directory of Open Access Journals (Sweden)

    Milada Safarik

    2006-12-01

    Full Text Available Effects of intraspecific density on growth of the tube-building polychaete Diopatra aciculata (Onuphidae were examined over a three-month period within a marine worm aquaculture facility. Three polychaete densities (500, 1000 and 2000 worms/m2 were represented within triplicate 0.30 m2 boxes containing late juvenile D. aciculata, sandy sediment and recirculating seawater. Daily food ration per worm was held constant across all density levels. Total length, weight and number of segments were recorded for 20 polychaetes randomly removed from each of nine treatment boxes at weeks 1, 7 and 14. Mean daily growth was higher during weeks 1-7 than during weeks 7-14 for all growth variables at each density level. Polychaetes at the highest density level exhibited lower rates of growth and more broken and/or regenerating posterior segments than those at low density. High D. aciculata density was also associated with reduced dissolved oxygen concentrations and high polychaete mortality (20%. At medium polychaete density (1000/m2, D. aciculata exhibited low levels of apparent stress and high biomass return per unit area, both of which are important considerations in the aquaculture rearing of this species. We suggest that further studies focus on age- and size-related factors contributing to density effects on polychaete growth.

  7. Universal Correction of Density Functional Theory to Include London Dispersion (up to Lr, Element 103).

    Science.gov (United States)

    Kim, Hyungjun; Choi, Jeong-Mo; Goddard, William A

    2012-02-02

    Conventional density functional theory (DFT) fails to describe accurately the London dispersion essential for describing molecular interactions in soft matter (biological systems, polymers, nucleic acids) and molecular crystals. This has led to several methods in which atom-dependent potentials are added into the Kohn-Sham DFT energy. Some of these corrections were fitted to accurate quantum mechanical results, but it will be tedious to determine the appropriate parameters to describe all of the atoms of the periodic table. We propose an alternative approach in which a single parameter in the low-gradient (lg) functional form is combined with the rule-based UFF (universal force-field) nonbond parameters developed for the entire periodic table (up to Lr, Z = 103), named as a DFT-ulg method. We show that DFT-ulg method leads to a very accurate description of the properties for molecular complexes and molecular crystals, providing the means for predicting more accurate weak interactions across the periodic table.

  8. Temperature Dependence Viscosity and Density of Different Biodiesel Blends

    OpenAIRE

    Vojtěch Kumbár; Antonín Skřivánek

    2015-01-01

    The main goal of this paper is to assess the effect of rapeseed oil methyl ester (RME) concentration in diesel fuel on its viscosity and density behaviour. The density and dynamic viscosity were observed at various mixing ratios of RME and diesel fuel. All measurements were performed at constant temperature of 40 °C. Increasing ratio of RME in diesel fuel was reflected in increased density value and dynamic viscosity of the blend. In case of pure RME, pure diesel fuel, and a blend of both (B3...

  9. Density-dependent effects on physical condition and reproduction in North American elk: an experimental test.

    Science.gov (United States)

    Kelley M. Stewart; R. Terry Bowyer; Brian L. Dick; Bruce K. Johnson; John G. Kie

    2005-01-01

    Density dependence plays a key role in life-history characteristics and population ecology of large, herbivorous mammals. We designed a manipulative experiment to test hypotheses relating effects of density-dependent mechanisms on physical condition and fecundity of North American elk (Cervus elaphus) by creating populations at low and high density...

  10. A consumer-resource approach to the density-dependent population dynamics of mutualism

    Science.gov (United States)

    Holland, J. Nathaniel; DeAngelis, Donald L.

    2010-01-01

    Like predation and competition, mutualism is now recognized as a consumer resource (C-R) interaction, including, in particular, bi-directional (e.g., coral, plant- mycorrhizae) and uni-directional (e.g., ant-plant defense, plant-pollinator) C-R mutualisms. Here, we develop general theory for the density-dependent population dynamics of mutualism based on the C-R mechanism of interspecific interaction. To test the influence of C-R interactions on the dynamics and stability of bi- and uni-directional C-R mutualisms, we developed simple models that link consumer functional response of one mutualistic species with the resources supplied by another. Phase-plane analyses show that the ecological dynamics of C-R mutualisms are stable in general. Most transient behavior leads to an equilibrium of mutualistic coexistence, at which both species densities are greater than in the absence of interactions. However, due to the basic nature of C-R interactions, certain density-dependent conditions can lead to C-R dynamics characteristic of predator-prey interactions, in which one species overexploits and causes the other to go extinct. Consistent with empirical phenomena, these results suggest that the C-R interaction can provide a broad mechanism for understanding density-dependent population dynamics of mutualism. By unifying predation, competition, and mutualism under the common ecological framework of consumer-resource theory, we may also gain a better understanding of the universal features of interspecific interactions in general.

  11. Time-dependent quantum fluid density functional theory of hydrogen ...

    Indian Academy of Sciences (India)

    WINTEC

    GNLSE) of motion was earlier derived in our laboratory by combining density functional theory and quantum fluid dynamics in three- dimensional space. In continuation of the work reported previously, the GNLSE is applied to provide addi-.

  12. Density-dependent changes in effective area occupied for sea-bottom-associated marine fishes

    DEFF Research Database (Denmark)

    Thorson, James T.; Rindorf, Anna; Gao, Jin

    2016-01-01

    The spatial distribution of marine fishes can change for many reasons, including density-dependent distributional shifts. Previous studies show mixed support for either the proportional-density model (PDM; no relationship between abundance and area occupied, supported by ideal-free distribution...... marine regions, to determine whether the BM or PDM provides a better description for sea-bottom-associated fishes. We fit a spatio-temporal model and estimate changes in effective area occupied and abundance, and combine results to estimate the average abundance–area relationship as well as variability......-third of combinations (34.6%) are predicted to increase in area more than 1% for every 10% increase in abundance. We therefore infer that population density generally changes faster than effective area occupied during abundance changes. Gadiformes have the strongest estimated relationship (average 1.0% area increase...

  13. Long-term persistence, density dependence and effects of climate change on rosyside dace (Cyprinidae)

    Science.gov (United States)

    Gary D. Grossman; Gary Sundin; Robert E. Ratajczak

    2016-01-01

    SummaryWe used long-term population data for rosyside dace (Clinostomus funduloides), a numerically dominant member of a stochastically organised fish assemblage, to evaluate the relative importance of density-dependent and density-independent processes to population...

  14. Quark mass density- and temperature- dependent model for bulk strange quark matter

    OpenAIRE

    al, Yun Zhang et.

    2002-01-01

    It is shown that the quark mass density-dependent model can not be used to explain the process of the quark deconfinement phase transition because the quark confinement is permanent in this model. A quark mass density- and temperature-dependent model in which the quark confinement is impermanent has been suggested. We argue that the vacuum energy density B is a function of temperature. The dynamical and thermodynamical properties of bulk strange quark matter for quark mass density- and temper...

  15. Density dependent atomic motion in a liquid alkali metal

    International Nuclear Information System (INIS)

    Pilgrim, W.-C.; Hosokawa, S.; Morkel, C.

    2001-01-01

    Inelastic X-ray and neutron scattering results obtained from liquid sodium and rubidium are presented. They cover the entire liquid range between melting and liquid vapour critical point. At high densities the dynamics of the liquid metal is characterized by collective excitations. The corresponding dispersion relations indicate the existence of surprisingly stable next neighbouring shells leading to an increase of the propagation speed for the collective modes. Below 2ρ crit. the dynamics changes from collective to localized indicating the existence of molecular aggregates. This interpretation is in accord with a simple model where the properties of a Rb- and a Rb 2 - lattice are calculated using density functional theory. (orig.)

  16. Lee-Yang-inspired functional with a density-dependent neutron-neutron scattering length

    Science.gov (United States)

    Grasso, M.; Lacroix, D.; Yang, C. J.

    2017-05-01

    Inspired by the low-density Lee-Yang expansion for the energy of a dilute Fermi gas of density ρ and momentum kF, we introduce here a Skyrme-type functional that contains only s -wave terms and provides, at the mean-field level, (i) a satisfactory equation of state for neutron matter from extremely low densities up to densities close to the equilibrium point, and (ii) a good-quality equation of state for symmetric matter at density scales around the saturation point. This is achieved by using a density-dependent neutron-neutron scattering length a (ρ ) which satisfies the low-density limit (for Fermi momenta going to zero) and has a density dependence tuned in such a way that the low-density constraint |a (ρ ) kF|≤1 is satisfied at all density scales.

  17. Density dependence of relaxation dynamics in glass formers, and ...

    Indian Academy of Sciences (India)

    Anshul D S Parmar

    Within the framework of the Adam-Gibbs relation, by employing density temperature scaling for the analysis, we find that softer particles make more fragile glasses, as deduced from dynamical quantities, which is found to be consistent with the Adam-Gibbs fragility. Keywords. Glass; fragility; supercooled liquids etc. 1.

  18. Time-dependent quantum fluid density functional theory of hydrogen ...

    Indian Academy of Sciences (India)

    WINTEC

    derived in our laboratory by combining density functional theory and quantum fluid dynamics in three- dimensional space. In continuation of the .... repulsion, electron-nuclear Coulomb attraction, ex- change and correlation interactions, ..... Eberly J H, Grobe R, Law C K and Su Q 1992 Adv. At. Mol. Opt. Phys. Suppl. 1 301. 8.

  19. Bulk viscosity of strange quark matter in density dependent quark ...

    Indian Academy of Sciences (India)

    Results and discussion. In Ь3 we have derived analytic expression for the bulk viscosity of quark matter in the linear case: Ж М. 1 (eq. (27) for non-leptonic process and the corresponding equation with replaced by ' for the leptonic process.) For a given baryon density and temperature, the chemical potentials are evaluated ...

  20. Relativistic mean-field interaction with density-dependent meson-nucleon vertices based on microscopical calculations

    International Nuclear Information System (INIS)

    Roca-Maza, X.; Vinas, X.; Centelles, M.; Ring, P.; Schuck, P.

    2011-01-01

    Although ab initio calculations of relativistic Brueckner theory lead to large scalar isovector fields in nuclear matter, at present, successful versions of covariant density functional theory neglect the interactions in this channel. A new high-precision density functional DD-MEδ is presented which includes four mesons, σ, ω, δ, and ρ, with density-dependent meson-nucleon couplings. It is based to a large extent on microscopic ab initiocalculations in nuclear matter. Only four of its parameters are determined by adjusting to binding energies and charge radii of finite nuclei. The other parameters, in particular the density dependence of the meson-nucleon vertices, are adjusted to nonrelativistic and relativistic Brueckner calculations of symmetric and asymmetric nuclear matter. The isovector effective mass m p * -m n * derived from relativistic Brueckner theory is used to determine the coupling strength of the δ meson and its density dependence.

  1. Time-dependent density functional theory for multi-component systems

    International Nuclear Information System (INIS)

    Tiecheng Li; Peiqing Tong

    1985-10-01

    The Runge-Gross version of Hohenberg-Kohn-Sham's density functional theory is generalized to multi-component systems, both for arbitrary time-dependent pure states and for arbitrary time-dependent ensembles. (author)

  2. Electron density in reasonably real metallic surfaces, including interchange and correlation effects

    International Nuclear Information System (INIS)

    Moraga, L.A.; Martinez, G.

    1981-01-01

    By means of a new method, the electron density in a jellium surface is calculated taking in account interchange and correlation effects; reproducing, in this way, the Lang and Kohn results. The new method is self-consistent but not iterative and hence is possible extend it to the solution of the same problem in more reasonably real metallic surfaces. (L.C.) [pt

  3. Study of excitation energy dependence of nuclear level density parameter

    International Nuclear Information System (INIS)

    Mohanto, G.; Nayak, B.K.; Saxena, A.

    2016-01-01

    In the present study, we have populated CN by fusion reaction and excitation energy of the intermediate nuclei is determined after first chance α-emission to investigate excitation energy dependence of the NLD parameter. Evaporated neutron spectra were measured following alpha evaporation for obtaining NLD parameter for the reaction 11 B + 197 Au, populating CN 208 Po. This CN after evaporating an α-particle populates intermediate nucleus 204 Pb. The 204 Pb has magic number of Z=82. Our aim is to study the excitation energy dependence of NLD parameter for closed shell nuclei

  4. All-electron density functional theory and time-dependent density functional theory with high-order finite elements

    OpenAIRE

    Lehtovaara, Lauri; Havu, Ville; Puska, Martti

    2009-01-01

    We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite-element bases. Our mesh generation scheme, in which structured atomic meshes are merged to an unstructured molecular mesh, allows a highly nonuniform discretization of the space. Thus it is possible to represent the core and valence states using the same discretization scheme, i.e., no pseudopotentials or similar treatmen...

  5. A unified approach to the density-potential mapping in a family of time-dependent density functional theories

    Science.gov (United States)

    Tokatly, I. V.

    2011-11-01

    It is shown that the density-potential mapping and the V-representability problems in the time-dependent current density functional theory (TDCDFT) are reduced to the solution of a certain many-body nonlinear Schrödinger equation (NLSE). The derived NLSE for TDCDFT links the earlier NLSE-based formulations of the time-dependent deformation functional theory (TDDefFT) and the time-dependent density functional theory (TDDFT). We establish a close relation between the nonlinear many-body problems which control the existence of TDCDFT, TDDFT, and TDDefFT, and thus develop a unified point of view on the whole family of the TDDFT-type theories.

  6. Impact of density-dependent symmetry energy and Coulomb ...

    Indian Academy of Sciences (India)

    2014-03-07

    Mar 7, 2014 ... ter in the events of big bang, supernova explosions, and in the interior of neutron stars. Therefore, it becomes possible to understand the thermodynamical properties of strongly interacting matter. In addition to the reaction conditions, the symmetry energy, i.e. the isospin-dependent part of nuclear equation ...

  7. Density-dependence of functional spiking networks in vitro

    Energy Technology Data Exchange (ETDEWEB)

    Ham, Michael I [Los Alamos National Laboratory; Gintautuas, Vadas [Los Alamos National Laboratory; Rodriguez, Marko A [Los Alamos National Laboratory; Bettencourt, Luis M A [Los Alamos National Laboratory; Bennett, Ryan [UNIV OF NORTH TEXAS; Santa Maria, Cara L [UNIV OF NORTH TEXAS

    2008-01-01

    During development, the mammalian brain differentiates into specialized regions with unique functional abilities. While many factors contribute to this functional specialization, we explore the effect neuronal density can have on neuronal interactions. Two types of networks, dense (50,000 neurons and glia support cells) and sparse (12,000 neurons and glia support cells), are studied. A competitive first response model is applied to construct activation graphs that represent pairwise neuronal interactions. By observing the evolution of these graphs during development in vitro we observe that dense networks form activation connections earlier than sparse networks, and that link-!llltropy analysis of the resulting dense activation graphs reveals that balanced directional connections dominate. Information theoretic measures reveal in addition that early functional information interactions (of order 3) are synergetic in both dense and sparse networks. However, during development in vitro, such interactions become redundant in dense, but not sparse networks. Large values of activation graph link-entropy correlate strongly with redundant ensembles observed in the dense networks. Results demonstrate differences between dense and sparse networks in terms of informational groups, pairwise relationships, and activation graphs. These differences suggest that variations in cell density may result in different functional specialization of nervous system tissue also in vivo.

  8. Resampling method for applying density-dependent habitat selection theory to wildlife surveys.

    Science.gov (United States)

    Tardy, Olivia; Massé, Ariane; Pelletier, Fanie; Fortin, Daniel

    2015-01-01

    Isodar theory can be used to evaluate fitness consequences of density-dependent habitat selection by animals. A typical habitat isodar is a regression curve plotting competitor densities in two adjacent habitats when individual fitness is equal. Despite the increasing use of habitat isodars, their application remains largely limited to areas composed of pairs of adjacent habitats that are defined a priori. We developed a resampling method that uses data from wildlife surveys to build isodars in heterogeneous landscapes without having to predefine habitat types. The method consists in randomly placing blocks over the survey area and dividing those blocks in two adjacent sub-blocks of the same size. Animal abundance is then estimated within the two sub-blocks. This process is done 100 times. Different functional forms of isodars can be investigated by relating animal abundance and differences in habitat features between sub-blocks. We applied this method to abundance data of raccoons and striped skunks, two of the main hosts of rabies virus in North America. Habitat selection by raccoons and striped skunks depended on both conspecific abundance and the difference in landscape composition and structure between sub-blocks. When conspecific abundance was low, raccoons and striped skunks favored areas with relatively high proportions of forests and anthropogenic features, respectively. Under high conspecific abundance, however, both species preferred areas with rather large corn-forest edge densities and corn field proportions. Based on random sampling techniques, we provide a robust method that is applicable to a broad range of species, including medium- to large-sized mammals with high mobility. The method is sufficiently flexible to incorporate multiple environmental covariates that can reflect key requirements of the focal species. We thus illustrate how isodar theory can be used with wildlife surveys to assess density-dependent habitat selection over large

  9. Time-dependent density functional theory for open quantum systems with unitary propagation.

    Science.gov (United States)

    Yuen-Zhou, Joel; Tempel, David G; Rodríguez-Rosario, César A; Aspuru-Guzik, Alán

    2010-01-29

    We extend the Runge-Gross theorem for a very general class of open quantum systems under weak assumptions about the nature of the bath and its coupling to the system. We show that for Kohn-Sham (KS) time-dependent density functional theory, it is possible to rigorously include the effects of the environment within a bath functional in the KS potential. A Markovian bath functional inspired by the theory of nonlinear Schrödinger equations is suggested, which can be readily implemented in currently existing real-time codes. Finally, calculations on a helium model system are presented.

  10. Temperature Dependence on Density, Viscosity, and Electrical Conductivity of Ionic Liquid 1-Ethyl-3-Methylimidazolium Fluoride

    Directory of Open Access Journals (Sweden)

    Fengguo Liu

    2018-03-01

    Full Text Available Ionic liquids are considered environmentally friendly media for various industrial applications. Basic data on physicochemical properties are significant for a new material, in terms of developing its potential applications. In this work, 1-ethyl-3-methylimidazolium fluoride ([EMIm]F ionic liquid was synthesized via an anion metathesis process. Physical properties including the density, viscosity, electrical conductivity, and thermal stability of the product were measured. The results show that the density of [EMIm]F decreases linearly with temperature increases, while dynamic viscosity decreases rapidly below 320 K and the temperature dependence of electrical conductivity is in accordance with the VFT (Vogel–Fulcher–Tammann equation. The temperature dependence of the density, conductivity, and viscosity of [EMIm]F can be expressed via the following equations: ρ = 1.516 − 1.22 × 10−3 T, σm = 4417.1exp[−953.17/(T − 166.65] and η = 2.07 × 10−7exp(−5.39 × 104/T, respectively. [EMIm]F exhibited no clear melting point. However, its glass transition point and decomposition temperature are −71.3 °C and 135 °C, respectively.

  11. Time-dependent density-functional and reduced density-matrix methods for few electrons: Exact versus adiabatic approximations

    International Nuclear Information System (INIS)

    Helbig, N.; Fuks, J.I.; Tokatly, I.V.; Appel, H.; Gross, E.K.U.; Rubio, A.

    2011-01-01

    Graphical abstract: We solve a 1D N-electron system, with N small, by mapping it onto an N-dimensional one-electron problem. We compare the exact solutions to the results from adiabatic density and density matrix functionals for different physical situations. Highlights: ► Static and dynamical correlations. ► Memory dependence of exchange-correlation functionals in TDDFT. ► Linear and non-linear response. ► Laser-induced population control. - Abstract: To address the impact of electron correlations in the linear and non-linear response regimes of interacting many-electron systems exposed to time-dependent external fields, we study one-dimensional (1D) systems where the interacting problem is solved exactly by exploiting the mapping of the 1D N-electron problem onto an N-dimensional single electron problem. We analyze the performance of the recently derived 1D local density approximation as well as the exact-exchange orbital functional for those systems. We show that the interaction with an external resonant laser field shows Rabi oscillations which are detuned due to the lack of memory in adiabatic approximations. To investigate situations where static correlations play a role, we consider the time-evolution of the natural occupation numbers associated to the reduced one-body density matrix. Those studies shed light on the non-locality and time-dependence of the exchange and correlation functionals in time-dependent density and density-matrix functional theories.

  12. Fitness in time-dependent environments includes a geometric phase contribution.

    Science.gov (United States)

    Tanase-Nicola, Sorin; Nemenman, Ilya

    2012-06-07

    Phenotypic evolution implies sequential rise in frequency of new genomic sequences. The speed of the rise depends, in part, on the relative fitness (selection coefficient) of the mutant versus the ancestor. Using a simple population dynamics model, we show that the relative fitness in dynamical environments is not equal to the geometric average of the fitness over individual environments. Instead, it includes a term that explicitly depends on the sequence of the environments. For slowly varying environments, this term depends only on the oriented area enclosed by the trajectory taken by the system in the environment state space. It is closely related to the well-studied geometric phases in classical and quantum physical systems. We discuss possible biological implications of these observations, focusing on evolution of novel metabolic or stress-resistant functions.

  13. Switching from negative to positive density-dependence among populations of a cobble beach plant.

    Science.gov (United States)

    Goldenheim, William M; Irving, Andrew D; Bertness, Mark D

    2008-12-01

    Interactions among species occur across a continuum from negative to positive and can have a critical role in shaping population and community dynamics. Growing evidence suggests that inter- and intra-specific interactions can vary in strength or even switch direction (i.e., negative to positive) depending on environmental conditions, consumer pressure, and also among life-history stages. We tested the hypothesis that seedlings and adults of the intertidal annual forb Suaeda linearis growing on New England shores exhibit positive density-dependence under physically stressful conditions high on the shore (i.e., greater temperatures, evaporative stress), but negative density-dependence under physically milder conditions low on the shore. Among experimental treatments of plant density (dense versus sparse) at each shore height, plant biomass, length, and number of leaves/branches were greater in dense stands high on the shore (positive density-dependence), but greater in sparse stands low on the shore (negative density-dependence). Such responses were consistent among life-history stages and generally consistent between sites. As a more direct measure of fitness, per capita seed production was also positively density-dependent high on the shore, but negatively density-dependent low on the shore. These results support the current theory predicting an increase in the frequency of positive interactions with increasing environmental stress and further emphasize the previously understated role of positive interactions in shaping and maintaining populations and communities.

  14. Estimation of density-dependent mortality of juvenile bivalves in the Wadden Sea.

    Directory of Open Access Journals (Sweden)

    Henrike Andresen

    Full Text Available We investigated density-dependent mortality within the early months of life of the bivalves Macoma balthica (Baltic tellin and Cerastoderma edule (common cockle in the Wadden Sea. Mortality is thought to be density-dependent in juvenile bivalves, because there is no proportional relationship between the size of the reproductive adult stocks and the numbers of recruits for both species. It is not known however, when exactly density dependence in the pre-recruitment phase occurs and how prevalent it is. The magnitude of recruitment determines year class strength in bivalves. Thus, understanding pre-recruit mortality will improve the understanding of population dynamics. We analyzed count data from three years of temporal sampling during the first months after bivalve settlement at ten transects in the Sylt-Rømø-Bay in the northern German Wadden Sea. Analyses of density dependence are sensitive to bias through measurement error. Measurement error was estimated by bootstrapping, and residual deviances were adjusted by adding process error. With simulations the effect of these two types of error on the estimate of the density-dependent mortality coefficient was investigated. In three out of eight time intervals density dependence was detected for M. balthica, and in zero out of six time intervals for C. edule. Biological or environmental stochastic processes dominated over density dependence at the investigated scale.

  15. A DENSITY DEPENDENCE FOR PROTOSTELLAR LUMINOSITY IN CLASS I SOURCES: COLLABORATIVE ACCRETION

    Energy Technology Data Exchange (ETDEWEB)

    Elmegreen, Bruce G. [IBM Research Division, T. J. Watson Research Center, Yorktown Hts., NY 10598 (United States); Hurst, Rachel [Scarsdale High School, 1057 White Plains Rd, Scarsdale, NY 10583 (United States); Koenig, Xavier, E-mail: bge@us.ibm.com [Department of Astronomy, Yale University, New Haven, CT 06520 (United States)

    2014-02-10

    Class I protostars in three high-mass star-forming regions are found to have correlations among the local projected density of other Class I protostars, the summed flux from these other protostars, and the protostellar luminosity in the WISE 22 μm band. Brighter Class I sources form in higher-density and higher-flux regions, while low luminosity sources form anywhere. These correlations depend slightly on the number of neighbors considered (from 2 to 20) and could include a size-of-sample effect from the initial mass function (i.e., larger numbers include rarer and more massive stars). Luminosities seem to vary by neighborhood with nearby protostars having values proportional to each other and higher density regions having higher values. If Class I luminosity is partially related to the accretion rate, then this luminosity correlation is consistent with the competitive accretion model, although it is more collaborative than competitive. The correlation is also consistent with primordial mass segregation and could explain why the stellar initial mass function resembles the dense core mass function even when cores form multiple stars.

  16. Size-dependent error of the density functional theory ionization potential in vacuum and solution

    Energy Technology Data Exchange (ETDEWEB)

    Sosa Vazquez, Xochitl A.; Isborn, Christine M., E-mail: cisborn@ucmerced.edu [Chemistry and Chemical Biology, School of Natural Sciences, University of California, Merced, 5200 North Lake Road, Merced, California 95343 (United States)

    2015-12-28

    Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potential for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. In vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.

  17. Dynamical density functional theory for arbitrary-shape colloidal fluids including inertia and hydrodynamic interactions

    Science.gov (United States)

    Duran-Olivencia, Miguel A.; Goddard, Ben; Kalliadasis, Serafim

    2015-11-01

    Over the last few decades the classical density-functional theory (DFT) and its dynamic extensions (DDFTs) have become a remarkably powerful tool in the study of colloidal fluids. Recently there has been extensive research to generalise all previous DDFTs finally yielding a general DDFT equation (for spherical particles) which takes into account both inertia and hydrodynamic interactions (HI) which strongly influence non-equilibrium properties. The present work will be devoted to a further generalisation of such a framework to systems of anisotropic particles. To this end, the kinetic equation for the Brownian particle distribution function is derived starting from the Liouville equation and making use of Zwanzig's projection-operator techniques. By averaging over all but one particle, a DDFT equation is finally obtained with some similarities to that for spherical colloids. However, there is now an inevitable translational-rotational coupling which affects the diffusivity of asymmetric particles. Lastly, in the overdamped (high friction) limit the theory is notably simplified leading to a DDFT equation which agrees with previous derivations. We acknowledge financial support from European Research Council via Advanced Grant No. 247031.

  18. Probing the density dependence of the symmetry energy by nucleon flow

    Science.gov (United States)

    Fan, Xiao-Hua; Yong, Gao-Chan; Zuo, Wei

    2018-03-01

    In the framework of the isospin-dependent Boltzmann-Uehling-Uhlenbeck transport model, sensitive regions of some nucleon observables to the nuclear symmetry energy are studied. It is found that the symmetry-energy-sensitive observable n /p ratio in the 132Sn+124Sn reaction at 0.3 GeV/nucleon in fact just probes the density-dependent symmetry energy below the density of 1.5 ρ0 and effectively probes the density-dependent symmetry energy around or somewhat below the saturation density. Nucleon elliptic flow can probe the symmetry energy from the low-density region to the high-density region when changing the incident beam energies from 0.3 to 0.6 GeV/nucleon in the semi-central 132Sn+124Sn reaction. And nucleon transverse and elliptic flows in the semi-central 197Au+197Au reaction at 0.6 GeV/nucleon are more sensitive to the high-density behavior of the nuclear symmetry energy. One thus concludes that nucleon observables in the heavy reaction system and with higher incident beam energy are more suitable to be used to probe the high-density behavior of the symmetry energy. The present study may help one to get more specific information about the density-dependent symmetry energy from nucleon flow observable in heavy-ion collisions at intermediate energies.

  19. Time-Dependent Density Functional Theory for Open Systems and Its Applications.

    Science.gov (United States)

    Chen, Shuguang; Kwok, YanHo; Chen, GuanHua

    2018-02-20

    Photovoltaic devices, electrochemical cells, catalysis processes, light emitting diodes, scanning tunneling microscopes, molecular electronics, and related devices have one thing in common: open quantum systems where energy and matter are not conserved. Traditionally quantum chemistry is confined to isolated and closed systems, while quantum dissipation theory studies open quantum systems. The key quantity in quantum dissipation theory is the reduced system density matrix. As the reduced system density matrix is an O(M! × M!) matrix, where M is the number of the particles of the system of interest, quantum dissipation theory can only be employed to simulate systems of a few particles or degrees of freedom. It is thus important to combine quantum chemistry and quantum dissipation theory so that realistic open quantum systems can be simulated from first-principles. We have developed a first-principles method to simulate the dynamics of open electronic systems, the time-dependent density functional theory for open systems (TDDFT-OS). Instead of the reduced system density matrix, the key quantity is the reduced single-electron density matrix, which is an N × N matrix where N is the number of the atomic bases of the system of interest. As the dimension of the key quantity is drastically reduced, the TDDFT-OS can thus be used to simulate the dynamics of realistic open electronic systems and efficient numerical algorithms have been developed. As an application, we apply the method to study how quantum interference develops in a molecular transistor in time domain. We include electron-phonon interaction in our simulation and show that quantum interference in the given system is robust against nuclear vibration not only in the steady state but also in the transient dynamics. As another application, by combining TDDFT-OS with Ehrenfest dynamics, we study current-induced dissociation of water molecules under scanning tunneling microscopy and follow its time dependent

  20. Stochastic density dependence in population size of a benthic clonal invertebrate: the regulating role of fission.

    Science.gov (United States)

    Tanner, Jason E

    2000-03-01

    The influence of environmental variation on the demography of clonal organisms has been poorly studied. I utilise a matrix model of the population dynamics of the intertidal zoanthid Palythoa caesia to examine how density dependence and temporal variation in demographic rates interact in regulating population size. The model produces realistic simulations of population size, with erratic fluctuations between soft lower and upper boundaries of approximately 55 and 90% cover. Cover never exceeds the maximum possible of 100%, and the population never goes to extinction. A sensitivity analysis indicates that the model's behaviour is driven by density dependence in the fission of large colonies to produce intermediate sized colonies. Importantly, there is no density-dependent mortality in the model, and density dependence in recruitment, while present, is unimportant. Thus it appears that the main demographic processes which are considered to regulate population size in aclonal organisms may not be important for clonal species.

  1. Density dependence and population dynamics of black rhinos (Diceros bicornis michaeli) in Kenya's rhino sanctuaries

    NARCIS (Netherlands)

    Ouma, B.O.; Amin, R.; Langevelde, van F.; Leader-Williams, N.

    2010-01-01

    Density-dependent feedback mechanisms provide insights into the population dynamics and interactions of large herbivores with their ecosystem. Sex ratio also has particularly important implications for growth rates of many large mammal populations through its influence on reproductive potential.

  2. Constraints on the density dependence of the symmetry energy from heavy-ion collisions

    Science.gov (United States)

    Tsang, M. B.; Chajecki, Z.; Coupland, D.; Danielewicz, P.; Famiano, F.; Hodges, R.; Kilburn, M.; Lu, F.; Lynch, W. G.; Winkelbauer, J.; Youngs, M.; Zhang, Y. X.

    2011-04-01

    Constraints on the equation of state (EoS) for symmetric matter (equal neutron and proton numbers) have been extracted from energetic collisions of heavy ions over a range of energies. Collisions of neutron-deficient and neutron-rich heavy ions now provide initial constraints on the EoS of neutron-rich matter at subsaturation densities from isospin diffusions and neutron proton ratios. This article reviews the experimental constraints on the density dependence of symmetry energy at subsaturation density.

  3. Wavelet-based linear-response time-dependent density-functional theory

    Science.gov (United States)

    Natarajan, Bhaarathi; Genovese, Luigi; Casida, Mark E.; Deutsch, Thierry; Burchak, Olga N.; Philouze, Christian; Balakirev, Maxim Y.

    2012-06-01

    Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BIGDFT and results are compared against those obtained with the all-electron Gaussian-type orbital program DEMON2K for the calculation of electronic absorption spectra of N2 using the TD local density approximation (LDA). The two programs give comparable excitation energies and absorption spectra once suitably extensive basis sets are used. Convergence of LDA density orbitals and orbital energies to the basis-set limit is significantly faster for BIGDFT than for DEMON2K. However the number of virtual orbitals used in TD-DFT calculations is a parameter in BIGDFT, while all virtual orbitals are included in TD-DFT calculations in DEMON2K. As a reality check, we report the X-ray crystal structure and the measured and calculated absorption spectrum (excitation energies and oscillator strengths) of the small organic molecule N-cyclohexyl-2-(4-methoxyphenyl)imidazo[1, 2-a]pyridin-3-amine.

  4. Stochastic seasonality and nonlinear density-dependent factors regulate population size in an African rodent

    DEFF Research Database (Denmark)

    Leirs, Herwig; Steneth, Nils Chr.; Nichols, James D.

    1997-01-01

    no information on actual demographic rates(9,10). Here we report on both density-dependent and density-independent effects in a murid rodent pest species, the multimammute rat Mastomys natalensis (Smith, 1834), using statistical capture-recapture models, Both effects occur simultaneously, but we also demonstrate...

  5. Explaining density-dependent regulation in earthworm populations using life-history analysis

    NARCIS (Netherlands)

    Kammenga, J.E.; Spurgeon, D.J.; Svendsen, C.; Weeks, J.M.

    2003-01-01

    At present there is little knowledge about how density regulates population growth rate and to what extent this is determined by life-history patterns. We compared density dependent population consequences in the Nicholsonian sense based oil experimental observations and life-history modeling for

  6. An experimental field study of delayed density dependence in natural populations of Aedes albopictus.

    Directory of Open Access Journals (Sweden)

    Rachael K Walsh

    Full Text Available Aedes albopictus, a species known to transmit dengue and chikungunya viruses, is primarily a container-inhabiting mosquito. The potential for pathogen transmission by Ae. albopictus has increased our need to understand its ecology and population dynamics. Two parameters that we know little about are the impact of direct density-dependence and delayed density-dependence in the larval stage. The present study uses a manipulative experimental design, under field conditions, to understand the impact of delayed density dependence in a natural population of Ae. albopictus in Raleigh, North Carolina. Twenty liter buckets, divided in half prior to experimentation, placed in the field accumulated rainwater and detritus, providing oviposition and larval production sites for natural populations of Ae. albopictus. Two treatments, a larvae present and larvae absent treatment, were produced in each bucket. After five weeks all larvae were removed from both treatments and the buckets were covered with fine mesh cloth. Equal numbers of first instars were added to both treatments in every bucket. Pupae were collected daily and adults were frozen as they emerged. We found a significant impact of delayed density-dependence on larval survival, development time and adult body size in containers with high larval densities. Our results indicate that delayed density-dependence will have negative impacts on the mosquito population when larval densities are high enough to deplete accessible nutrients faster than the rate of natural food accumulation.

  7. Dependence of the Spin Transfer Torque Switching Current Density on the Exchange Stiffness Constant

    OpenAIRE

    You, Chun-Yeol

    2012-01-01

    We investigate the dependence of the switching current density on the exchange stiffness constant in the spin transfer torque magnetic tunneling junction structure with micromagnetic simulations. Since the widely accepted analytic expression of the switching current density is based on the macro-spin model, there is no dependence of the exchange stiffness constant. When the switching is occurred, however, the spin configuration forms C-, S-type, or complicated domain structures. Since the spi...

  8. Density Dependence and Growth Rate: Evolutionary Effects on Resistance Development to Bt (Bacillus thuringiensis).

    Science.gov (United States)

    Martinez, Jeannette C; Caprio, Michael A; Friedenberg, Nicholas A

    2018-02-09

    It has long been recognized that pest population dynamics can affect the durability of a pesticide, but dose remains the primary component of insect resistance management (IRM). For transgenic pesticidal traits such as Bt (Bacillus thuringiensis Berliner (Bacillales: Bacillaceae)), dose (measured as the mortality of susceptibles caused by a toxin) is a relatively fixed characteristic and often falls below the standard definition of high dose. Hence, it is important to understand how pest population dynamics modify durability and what targets they present for IRM. We used a deterministic model of a generic arthropod pest to examine how timing and strength of density dependence interacted with population growth rate and Bt mortality to affect time to resistance. As in previous studies, durability typically reached a minimum at intermediate doses. However, high population growth rates could eliminate benefits of high dose. The timing of density dependence had a more subtle effect. If density dependence operated simultaneously with Bt mortality, durability was insensitive to its strengths. However, if density dependence was driven by postselection densities, decreasing its strength could increase durability. The strength of density dependence could affect durability of both single traits and pyramids, but its influence depended on the timing of density dependence and size of the refuge. Our findings suggest the utility of a broader definition of high dose, one that incorporates population-dynamic context. That maximum growth rates and timing and strength of interactions causing density dependent mortality can all affect durability, also highlights the need for ecologically integrated approaches to IRM research. © The Author(s) 2017. Published by Oxford University Press on behalf of Entomological Society of America. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  9. The role of relativity in the optical response of gold within the time-dependent current-density-functional theory

    NARCIS (Netherlands)

    Romaniello, P; de Boeij, PL

    2005-01-01

    We included relativistic effects in the formulation of the time-dependent current-density-functional theory for the calculation of linear response properties of metals [P. Romaniello and P. L. de Boeij, Phys. Rev. B (to be published)]. We treat the dominant scalar-relativistic effects using the

  10. Time-dependent density functional theory of open quantum systems in the linear-response regime.

    Science.gov (United States)

    Tempel, David G; Watson, Mark A; Olivares-Amaya, Roberto; Aspuru-Guzik, Alán

    2011-02-21

    Time-dependent density functional theory (TDDFT) has recently been extended to describe many-body open quantum systems evolving under nonunitary dynamics according to a quantum master equation. In the master equation approach, electronic excitation spectra are broadened and shifted due to relaxation and dephasing of the electronic degrees of freedom by the surrounding environment. In this paper, we develop a formulation of TDDFT linear-response theory (LR-TDDFT) for many-body electronic systems evolving under a master equation, yielding broadened excitation spectra. This is done by mapping an interacting open quantum system onto a noninteracting open Kohn-Sham system yielding the correct nonequilibrium density evolution. A pseudoeigenvalue equation analogous to the Casida equations of the usual LR-TDDFT is derived for the Redfield master equation, yielding complex energies and Lamb shifts. As a simple demonstration, we calculate the spectrum of a C(2 +) atom including natural linewidths, by treating the electromagnetic field vacuum as a photon bath. The performance of an adiabatic exchange-correlation kernel is analyzed and a first-order frequency-dependent correction to the bare Kohn-Sham linewidth based on the Görling-Levy perturbation theory is calculated.

  11. Floater dynamics can explain positive patterns of density-dependent fecundity in animal populations.

    Science.gov (United States)

    Penteriani, Vincenzo; Otalora, Fermín; Ferrer, Miguel

    2006-11-01

    After some 70 years of debate on density-dependent regulation of animal populations, there is still poor understanding of where spatial and temporal density dependence occurs. Clearly defining the portion of the population that shapes density-dependent patterns may help to solve some of the ambiguities that encircle density dependence and its patterns. In fact, individuals of the same species and population can show different dynamics and behaviors depending on their locations (e.g., breeding vs. dispersal areas). Considering this form of intrapopulation heterogeneity may improve our understanding of density dependence and population dynamics in general. We present the results of individual-based simulations on a metapopulation of the Spanish imperial eagle Aquila adalberti. Our results suggest that high rates of floater mortality within settlement areas can determine a shift in the classical relationship (from negative to positive) between the fecundity (i.e., fledglings per pair) and density (i.e., number of pairs) of the breeding population. Finally, we proved that different initial conditions affecting the breeder portion of the population can lead to the same values of fecundity. Our results can represent a starting point for new and more complex approaches studying the regulation of animal populations, where the forgotten and invisible component--the floater--is taken into account.

  12. A generalized model for optimal transport of images including dissipation and density modulation

    KAUST Repository

    Maas, Jan

    2015-11-01

    © EDP Sciences, SMAI 2015. In this paper the optimal transport and the metamorphosis perspectives are combined. For a pair of given input images geodesic paths in the space of images are defined as minimizers of a resulting path energy. To this end, the underlying Riemannian metric measures the rate of transport cost and the rate of viscous dissipation. Furthermore, the model is capable to deal with strongly varying image contrast and explicitly allows for sources and sinks in the transport equations which are incorporated in the metric related to the metamorphosis approach by Trouvé and Younes. In the non-viscous case with source term existence of geodesic paths is proven in the space of measures. The proposed model is explored on the range from merely optimal transport to strongly dissipative dynamics. For this model a robust and effective variational time discretization of geodesic paths is proposed. This requires to minimize a discrete path energy consisting of a sum of consecutive image matching functionals. These functionals are defined on corresponding pairs of intensity functions and on associated pairwise matching deformations. Existence of time discrete geodesics is demonstrated. Furthermore, a finite element implementation is proposed and applied to instructive test cases and to real images. In the non-viscous case this is compared to the algorithm proposed by Benamou and Brenier including a discretization of the source term. Finally, the model is generalized to define discrete weighted barycentres with applications to textures and objects.

  13. Correlated electron dynamics and memory in time-dependent density functional theory

    International Nuclear Information System (INIS)

    Thiele, Mark

    2009-01-01

    Time-dependent density functional theory (TDDFT) is an exact reformulation of the time-dependent many-electron Schroedinger equation, where the problem of many interacting electrons is mapped onto the Kohn-Sham system of noninteracting particles which reproduces the exact electronic density. In the Kohn-Sham system all non-classical many-body effects are incorporated in the exchange-correlation potential which is in general unknown and needs to be approximated. It is the goal of this thesis to investigate the connection between memory effects and correlated electron dynamics in strong and weak fields. To this end one-dimensional two-electron singlet systems are studied. At the same time these systems include the onedimensional helium atom model, which is an established system to investigate the crucial effects of correlated electron dynamics in external fields. The studies presented in this thesis show that memory effects are negligible for typical strong field processes. Here the approximation of the spatial nonlocality is of primary importance. For the photoabsorption spectra on the other hand the neglect of memory effects leads to qualitative and quantitative errors, which are shown to be connected to transitions of double excitation character. To develop a better understanding of the conditions under which memory effects become important quantum fluid dynamics has been found to be especially suitable. It represents a further exact reformulation of the quantum mechanic many-body problem which is based on hydrodynamic quantities such as density and velocity. Memory effects are shown to be important whenever the velocity field develops strong gradients and dissipative effects contribute. (orig.)

  14. Correlated electron dynamics and memory in time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Thiele, Mark

    2009-07-28

    Time-dependent density functional theory (TDDFT) is an exact reformulation of the time-dependent many-electron Schroedinger equation, where the problem of many interacting electrons is mapped onto the Kohn-Sham system of noninteracting particles which reproduces the exact electronic density. In the Kohn-Sham system all non-classical many-body effects are incorporated in the exchange-correlation potential which is in general unknown and needs to be approximated. It is the goal of this thesis to investigate the connection between memory effects and correlated electron dynamics in strong and weak fields. To this end one-dimensional two-electron singlet systems are studied. At the same time these systems include the onedimensional helium atom model, which is an established system to investigate the crucial effects of correlated electron dynamics in external fields. The studies presented in this thesis show that memory effects are negligible for typical strong field processes. Here the approximation of the spatial nonlocality is of primary importance. For the photoabsorption spectra on the other hand the neglect of memory effects leads to qualitative and quantitative errors, which are shown to be connected to transitions of double excitation character. To develop a better understanding of the conditions under which memory effects become important quantum fluid dynamics has been found to be especially suitable. It represents a further exact reformulation of the quantum mechanic many-body problem which is based on hydrodynamic quantities such as density and velocity. Memory effects are shown to be important whenever the velocity field develops strong gradients and dissipative effects contribute. (orig.)

  15. Excitation energy and angular momentum dependence of the nuclear level densities

    International Nuclear Information System (INIS)

    Razavi, R.; Kakavand, T.; Behkami, A. N.

    2007-01-01

    We have investigated the excitation energy (E) dependence of nuclear level density for Bethe formula and constant temperature model. The level density parameter aa nd the back shifted energy from the Bethe formula are obtained by fitting the complete level schemes. Also the level density parameters from the constant temperature model have been determined for several nuclei. we have shown that the microscopic theory provides more precise information on the nuclear level densities. On the other hand, the spin cut-off parameter and effective moment of inertia are determined by studying of the angular momentum (J) dependence of the nuclear level density, and effective moment of inertia is compared with rigid body value.

  16. Density-dependent electron scattering in photoexcited GaAs in strongly diffusive regime

    DEFF Research Database (Denmark)

    Mics, Zoltán; D’Angio, Andrea; Jensen, Søren A.

    2013-01-01

    In a series of systematic optical pump–terahertz probe experiments, we study the density-dependent electron scattering rate in photoexcited GaAs in the regime of strong carrier diffusion. The terahertz frequency-resolved transient sheet conductivity spectra are perfectly described by the Drude...... model, directly yielding the electron scattering rates. A diffusion model is applied to determine the spatial extent of the photoexcited electron-hole gas at each moment after photoexcitation, yielding the time-dependent electron density, and hence the density-dependent electron scattering time. We find...... that the electron scattering time decreases from 320 to 60 fs, as the electron density changes from 1015 to 1019 cm−3....

  17. Density-dependent effects on hatching success of the olive ridley turtle, Lepidochelys olivacea.

    Science.gov (United States)

    Honarvar, Shaya; O'Connor, Michael P; Spotila, James R

    2008-08-01

    Historically, the olive ridley arribada at Playa Nancite, Costa Rica, was one of the largest olive ridley arribadas in the eastern Pacific with 70,000 nesting females in a year. Recently the Nancite arribada drastically declined. We hypothesized that the population decline at Playa Nancite could have been due to low hatching success as a result of the high density of nests on the beach, such that recruitment to the population was insufficient to balance losses. To test this hypothesis, we examined density-dependent effects on hatching success and their underlying mechanisms by experimentally manipulating nest densities in experimental plots on the nesting beach. We set up four nest-density treatments in five experimental blocks. We measured effects of density on hatching success, CO(2) and O(2) concentrations and temperature both within nests and in sand adjacent to nests frequently during incubation. Experimental nest densities affected hatching success with the highest density having the lowest hatching success. Higher nest density led to lower O(2) levels and higher CO(2) levels in the nest with greater changes in the latter part of the incubation. Highest temperatures occurred in high-density areas. Temperatures were lower in sand surrounding the nest than in the nest. Effects of density on temperature, CO(2) and O(2) were confirmed at a naturally high-density nesting beach, Playa La Flor, Nicaragua. Long-term failure in production of hatchlings due to historic high densities may have contributed to the decline of arribadas on Playa Nancite. Thus, density-dependent population control would have operated at the embryonic life stage in this population of olive ridley turtles.

  18. Electron-nuclear coupling in time-dependent multicomponent density functional theory

    NARCIS (Netherlands)

    Butriy, Olena O.

    2008-01-01

    In this thesis we developed the time-dependent version of the multicomponent density functional approach to treat time-dependent electron-nuclear systems. The method enables to describe the electron-nuclear coupling fully quantum mechanically. No Born-Oppenheimer approximation is involved in the

  19. Time-dependent density-functional calculation of nuclear response functions

    OpenAIRE

    Nakatsukasa, Takashi

    2017-01-01

    Basic issues of the time-dependent density-functional theory are discussed, especially on the real-time calculation of the linear response functions. Some remarks on the derivation of the time-dependent Kohn-Sham equations and on the numerical methods are given.

  20. Density dependence in a recovering osprey population: demographic and behavioural processes.

    Science.gov (United States)

    Bretagnolle, V; Mougeot, F; Thibault, J-C

    2008-09-01

    1. Understanding how density-dependent and independent processes influence demographic parameters, and hence regulate population size, is fundamental within population ecology. We investigated density dependence in growth rate and fecundity in a recovering population of a semicolonial raptor, the osprey Pandion haliaetus [Linnaeus, 1758], using 31 years of count and demographic data in Corsica. 2. The study population increased from three pairs in 1974 to an average of 22 pairs in the late 1990s, with two distinct phases during the recovery (increase followed by stability) and contrasted trends in breeding parameters in each phase. 3. We show density dependence in population growth rate in the second phase, indicating that the stabilized population was regulated. We also show density dependence in productivity (fledging success between years and hatching success within years). 4. Using long-term data on behavioural interactions at nest sites, and on diet and fish provisioning rate, we evaluated two possible mechanisms of density dependence in productivity, food depletion and behavioural interference. 5. As density increased, both provisioning rate and the size of prey increased, contrary to predictions of a food-depletion mechanism. In the time series, a reduction in fledging success coincided with an increase in the number of non-breeders. Hatching success decreased with increasing local density and frequency of interactions with conspecifics, suggesting that behavioural interference was influencing hatching success. 6. Our study shows that, taking into account the role of non-breeders, in particular in species or populations where there are many floaters and where competition for nest sites is intense, can improve our understanding of density-dependent processes and help conservation actions.

  1. Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory.

    Science.gov (United States)

    Sissay, Adonay; Abanador, Paul; Mauger, François; Gaarde, Mette; Schafer, Kenneth J; Lopata, Kenneth

    2016-09-07

    Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.

  2. Dynamics of a recovering Arctic bird population: the importance of climate, density dependence, and site quality

    Science.gov (United States)

    Bruggeman, Jason E.; Swem, Ted; Andersen, David E.; Kennedy, Patricia L.; Nigro, Debora A.

    2015-01-01

    Intrinsic and extrinsic factors affect vital rates and population-level processes, and understanding these factors is paramount to devising successful management plans for wildlife species. For example, birds time migration in response, in part, to local and broadscale climate fluctuations to initiate breeding upon arrival to nesting territories, and prolonged inclement weather early in the breeding season can inhibit egg-laying and reduce productivity. Also, density-dependent regulation occurs in raptor populations, as territory size is related to resource availability. Arctic Peregrine Falcons (Falco peregrinus tundrius; hereafter Arctic peregrine) have a limited and northern breeding distribution, including the Colville River Special Area (CRSA) in the National Petroleum Reserve–Alaska, USA. We quantified influences of climate, topography, nest productivity, prey habitat, density dependence, and interspecific competition affecting Arctic peregrines in the CRSA by applying the Dail-Madsen model to estimate abundance and vital rates of adults on nesting cliffs from 1981 through 2002. Arctic peregrine abundance increased throughout the 1980s, which spanned the population's recovery from DDT-induced reproductive failure, until exhibiting a stationary trend in the 1990s. Apparent survival rate (i.e., emigration; death) was negatively correlated with the number of adult Arctic peregrines on the cliff the previous year, suggesting effects of density-dependent population regulation. Apparent survival and arrival rates (i.e., immigration; recruitment) were higher during years with earlier snowmelt and milder winters, and apparent survival was positively correlated with nesting season maximum daily temperature. Arrival rate was positively correlated with average Arctic peregrine productivity along a cliff segment from the previous year and initial abundance was positively correlated with cliff height. Higher cliffs with documented higher productivity (presumably

  3. Self-consistent RPA and the time-dependent density matrix approach

    Energy Technology Data Exchange (ETDEWEB)

    Schuck, P. [Institut de Physique Nucleaire, Orsay (France); CNRS et Universite Joseph Fourier, Laboratoire de Physique et Modelisation des Milieux Condenses, Grenoble (France); Tohyama, M. [Kyorin University School of Medicine, Mitaka, Tokyo (Japan)

    2016-10-15

    The time-dependent density matrix (TDDM) or BBGKY (Bogoliubov, Born, Green, Kirkwood, Yvon) approach is decoupled and closed at the three-body level in finding a natural representation of the latter in terms of a quadratic form of two-body correlation functions. In the small amplitude limit an extended RPA coupled to an also extended second RPA is obtained. Since including two-body correlations means that the ground state cannot be a Hartree-Fock state, naturally the corresponding RPA is upgraded to Self-Consistent RPA (SCRPA) which was introduced independently earlier and which is built on a correlated ground state. SCRPA conserves all the properties of standard RPA. Applications to the exactly solvable Lipkin and the 1D Hubbard models show good performances of SCRPA and TDDM. (orig.)

  4. Relativistic Hartree-Fock theory. Part I: density-dependent effective Lagrangians

    Energy Technology Data Exchange (ETDEWEB)

    LongWen Hui [School of Physics, Peking University, 100871 Beijing (China)]|[CNRS-IN2P3, UMR 8608, F-91406 Orsay Cedex (France)]|[Univ Paris-Sud, F-91405 Orsay (France); Giai, Nguyen Van [CNRS-IN2P3, UMR 8608, F-91406 Orsay Cedex (France)]|[Univ Paris-Sud, F-91405 Orsay (France); Meng, Jie [School of Physics, Peking University, 100871 Beijing (China)]|[Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing (China)]|[Center of Theoretical Nuclear Physics, National Laboratory of Heavy Ion Accelerator, 730000 Lanzhou (China)

    2006-10-15

    Effective Lagrangians suitable for a relativistic Hartree-Fock description of nuclear systems are presented. They include the 4 effective mesons {sigma}, {omega}, {rho} and {pi} with density-dependent meson-nucleon couplings. The criteria for determining the model parameters are the reproduction of the binding energies in a number of selected nuclei, and the bulk properties of nuclear matter (saturation point, compression modulus, symmetry energy). An excellent description of nuclear binding energies and radii is achieved for a range of nuclei encompassing light and heavy systems. The predictions of the present approach compare favorably with those of existing relativistic mean field models, with the advantage of incorporating the effects of pion-nucleon coupling. (authors)

  5. Role of prey and intraspecific density dependence on the population growth of an avian top predator

    Science.gov (United States)

    Fernandez-de-Simon, Javier; Díaz-Ruiz, Francisco; Cirilli, Francesca; Tortosa, Francisco S.; Villafuerte, Rafael; Ferreras, Pablo

    2014-10-01

    Exploring predator-prey systems in diverse ecosystems increases our knowledge about ecological processes. Predator population growth may be positive when conspecific density is low but predators also need areas with prey availability, associated with competition, which increases the risk of suffering losses but stabilises populations. We studied relationships between European rabbits Oryctolagus cuniculus (prey) and adult eagle owls Bubo bubo (predators) in south-western Europe. We assessed models explaining the predator population growth and stability. We estimated the abundance of rabbits and adult eagle owls during three years in eight localities of central-southern Spain. We explored models including rabbit and adult eagle owl abundance, accounting for yearly variations and including the locality as a random variable. We found that population growth of adult eagle owls was positive in situations with low conspecific abundance and tended to be negative but approaching equilibrium in situations of higher conspecific abundance. Population growth was also positively related to previous summer rabbit density when taking into account eagle owl conspecific abundance, possibly indicating that rabbits may support recruitment. Furthermore, abundance stability of adult eagle owls was positively related to previous winter-spring rabbit density, which could suggest predator population stabilisation through quick territory occupation in high-quality areas. These results exemplify the trade-off between prey availability and abundance of adult predators related to population growth and abundance stability in the eagle owl-rabbit system in south-western Europe. Despite rabbits have greatly declined during the last decades and eagle owls locally specialise on them, eagle owls currently have a favourable conservation status. As eagle owls are the only nocturnal raptor with such dependence on rabbits, this could point out that predators may overcome prey decreases in areas with

  6. Density-dependent intraspecific aggression regulates survival in northern Yellowstone wolves (Canis lupus).

    Science.gov (United States)

    Cubaynes, Sarah; MacNulty, Daniel R; Stahler, Daniel R; Quimby, Kira A; Smith, Douglas W; Coulson, Tim

    2014-11-01

    Understanding the population dynamics of top-predators is essential to assess their impact on ecosystems and to guide their management. Key to this understanding is identifying the mechanisms regulating vital rates. Determining the influence of density on survival is necessary to understand the extent to which human-caused mortality is compensatory or additive. In wolves (Canis lupus), empirical evidence for density-dependent survival is lacking. Dispersal is considered the principal way in which wolves adjust their numbers to prey supply or compensate for human exploitation. However, studies to date have primarily focused on exploited wolf populations, in which density-dependent mechanisms are likely weak due to artificially low wolf densities. Using 13 years of data on 280 collared wolves in Yellowstone National Park, we assessed the effect of wolf density, prey abundance and population structure, as well as winter severity, on age-specific survival in two areas (prey-rich vs. prey-poor) of the national park. We further analysed cause-specific mortality and explored the factors driving intraspecific aggression in the prey-rich northern area of the park. Overall, survival rates decreased during the study. In northern Yellowstone, density dependence regulated adult survival through an increase in intraspecific aggression, independent of prey availability. In the interior of the park, adult survival was less variable and density-independent, despite reduced prey availability. There was no effect of prey population structure in northern Yellowstone, or of winter severity in either area. Survival was similar among yearlings and adults, but lower for adults older than 6 years. Our results indicate that density-dependent intraspecific aggression is a major driver of adult wolf survival in northern Yellowstone, suggesting intrinsic density-dependent mechanisms have the potential to regulate wolf populations at high ungulate densities. When low prey availability or high

  7. Density-dependent microbial turnover improves soil carbon model predictions of long-term litter manipulations

    Science.gov (United States)

    Georgiou, Katerina; Abramoff, Rose; Harte, John; Riley, William; Torn, Margaret

    2017-04-01

    Climatic, atmospheric, and land-use changes all have the potential to alter soil microbial activity via abiotic effects on soil or mediated by changes in plant inputs. Recently, many promising microbial models of soil organic carbon (SOC) decomposition have been proposed to advance understanding and prediction of climate and carbon (C) feedbacks. Most of these models, however, exhibit unrealistic oscillatory behavior and SOC insensitivity to long-term changes in C inputs. Here we diagnose the sources of instability in four models that span the range of complexity of these recent microbial models, by sequentially adding complexity to a simple model to include microbial physiology, a mineral sorption isotherm, and enzyme dynamics. We propose a formulation that introduces density-dependence of microbial turnover, which acts to limit population sizes and reduce oscillations. We compare these models to results from 24 long-term C-input field manipulations, including the Detritus Input and Removal Treatment (DIRT) experiments, to show that there are clear metrics that can be used to distinguish and validate the inherent dynamics of each model structure. We find that widely used first-order models and microbial models without density-dependence cannot readily capture the range of long-term responses observed across the DIRT experiments as a direct consequence of their model structures. The proposed formulation improves predictions of long-term C-input changes, and implies greater SOC storage associated with CO2-fertilization-driven increases in C inputs over the coming century compared to common microbial models. Finally, we discuss our findings in the context of improving microbial model behavior for inclusion in Earth System Models.

  8. Effects of hepatocyte growth factor on glutathione synthesis, growth, and apoptosis is cell density-dependent

    International Nuclear Information System (INIS)

    Yang Heping; Magilnick, Nathaniel; Xia Meng; Lu, Shelly C.

    2008-01-01

    Hepatocyte growth factor (HGF) is a potent hepatocyte mitogen that exerts opposing effects depending on cell density. Glutathione (GSH) is the main non-protein thiol in mammalian cells that modulates growth and apoptosis. We previously showed that GSH level is inversely related to cell density of hepatocytes and is positively related to growth. Our current work examined whether HGF can modulate GSH synthesis in a cell density-dependent manner and how GSH in turn influence HGF's effects. We found HGF treatment of H4IIE cells increased cell GSH levels only under subconfluent density. The increase in cell GSH under low density was due to increased transcription of GSH synthetic enzymes. This correlated with increased protein levels and nuclear binding activities of c-Jun, c-Fos, p65, p50, Nrf1 and Nrf2 to the promoter region of these genes. HGF acts as a mitogen in H4IIE cells under low cell density and protects against tumor necrosis factor α (TNFα)-induced apoptosis by limiting JNK activation. However, HGF is pro-apoptotic under high cell density and exacerbates TNFα-induced apoptosis by potentiating JNK activation. The increase in cell GSH under low cell density allows HGF to exert its full mitogenic effect but is not necessary for its anti-apoptotic effect

  9. Incorporation of Hydrogen Bond Angle Dependency into the Generalized Solvation Free Energy Density Model.

    Science.gov (United States)

    Ma, Songling; Hwang, Sungbo; Lee, Sehan; Acree, William E; No, Kyoung Tai

    2018-03-30

    To describe the physically realistic solvation free energy surface of a molecule in a solvent, a generalized version of the solvation free energy density (G-SFED) calculation method has been developed. In the G-SFED model, the contribution from the hydrogen bond (HB) between a solute and a solvent to the solvation free energy was calculated as the product of the acidity of the donor and the basicity of the acceptor of an HB pair. The acidity and basicity parameters of a solute were derived using the summation of acidities and basicities of the respective acidic and basic functional groups of the solute, and that of the solvent was experimentally determined. Although the contribution of HBs to the solvation free energy could be evenly distributed to grid points on the surface of a molecule, the G-SFED model was still inadequate to describe the angle dependency of the HB of a solute with a polarizable continuum solvent. To overcome this shortcoming of the G-SFED model, the contribution of HBs was formulated using the geometric parameters of the grid points described in the HB coordinate system of the solute. We propose an HB angle dependency incorporated into the G-SFED model, i.e., the G-SFED-HB model, where the angular-dependent acidity and basicity densities are defined and parametrized with experimental data. The G-SFED-HB model was then applied to calculate the solvation free energies of organic molecules in water, various alcohols and ethers, and the log P values of diverse organic molecules, including peptides and a protein. Both the G-SFED model and the G-SFED-HB model reproduced the experimental solvation free energies with similar accuracy, whereas the distributions of the SFED on the molecular surface calculated by the G-SFED and G-SFED-HB models were quite different, especially for molecules having HB donors or acceptors. Since the angle dependency of HBs was included in the G-SFED-HB model, the SFED distribution of the G-SFED-HB model is well described

  10. Relativistic mean field theory with density dependent coupling constants for nuclear matter and finite nuclei with large charge asymmetry

    Energy Technology Data Exchange (ETDEWEB)

    Typel, S.; Wolter, H.H. [Sektion Physik, Univ. Muenchen, Garching (Germany)

    1998-06-01

    Nuclear matter and ground state properties for (proton and neutron) semi-closed shell nuclei are described in relativistic mean field theory with coupling constants which depend on the vector density. The parametrization of the density dependence for {sigma}-, {omega}- and {rho}-mesons is obtained by fitting to properties of nuclear matter and some finite nuclei. The equation of state for symmetric and asymmetric nuclear matter is discussed. Finite nuclei are described in Hartree approximation, including a charge and an improved center-of-mass correction. Pairing is considered in the BCS approximation. Special attention is directed to the predictions for properties at the neutron and proton driplines, e.g. for separation energies, spin-orbit splittings and density distributions. (orig.)

  11. Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

    DEFF Research Database (Denmark)

    Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A.

    2008-01-01

    Time-dependent density functional theory (TD-DFT) and DFT-based multireference configuration interaction (DFT/MRCI) calculations are reported for a recently proposed benchmark set of 28 medium-sized organic molecules. Vertical excitation energies, oscillator strengths, and excited-state dipole...... moments are computed using the same geometries (MP2/6-31G*) and basis set (TZVP) as in our previous ab initio benchmark study on electronically excited states. The results from TD-DFT (with the functionals BP86, B3LYP, and BHLYP) and from DFT/MRCI are compared against the previous high-level ab initio...

  12. Density dependence of the symmetry energy from neutron skin thickness in finite nuclei

    International Nuclear Information System (INIS)

    Vinas, X.; Centelles, M.; Roca-Maza, X.; Warda, M.

    2014-01-01

    The density dependence of the symmetry energy around saturation density, characterized by the slope parameter L, is studied using information provided by the neutron skin thickness in finite nuclei. An estimate for L is obtained from experimental data on neutron skins extracted from antiprotonic atoms. We also discuss the ability of parity-violating elastic electron scattering to obtain information on the neutron skin thickness in 208 Pb and to constrain the density dependence of the nuclear symmetry energy. The size and shape of the neutron density distribution of 208 Pb predicted by mean-field models is briefly addressed. We conclude with a comparative overview of the L values predicted by several existing determinations. (orig.)

  13. Wavelet-based linear-response time-dependent density-functional theory

    International Nuclear Information System (INIS)

    Natarajan, Bhaarathi; Genovese, Luigi; Casida, Mark E.; Deutsch, Thierry; Burchak, Olga N.

    2012-01-01

    Highlights: ► We has been implemented LR-TD-DFT in the pseudopotential wavelet-based program. ► We have compared the results against all-electron Gaussian-type program. ► Orbital energies converges significantly faster for BigDFT than for DEMON2K. ► We report the X-ray crystal structure of the small organic molecule flugi6. ► Measured and calculated absorption spectrum of flugi6 is also reported. - Abstract: Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BIGDFT and results are compared against those obtained with the all-electron Gaussian-type orbital program DEMON2K for the calculation of electronic absorption spectra of N 2 using the TD local density approximation (LDA). The two programs give comparable excitation energies and absorption spectra once suitably extensive basis sets are used. Convergence of LDA density orbitals and orbital energies to the basis-set limit is significantly faster for BIGDFT than for DEMON2K. However the number of virtual orbitals used in TD-DFT calculations is a parameter in BIGDFT, while all virtual orbitals are included in TD-DFT calculations in DEMON2K. As a reality check, we report the X-ray crystal structure and the measured and calculated absorption spectrum (excitation energies and oscillator strengths) of the small organic molecule N-cyclohexyl-2-(4-methoxyphenyl)imidazo[1, 2-a]pyridin-3-amine.

  14. Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding

    OpenAIRE

    Rüger, Robert; Niehaus, Thomas; van Lenthe, Erik; Heine, Thomas; Visscher, Lucas

    2016-01-01

    We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear vibrations via the adiabatic Hessian Franck-Condon (AH|FC) method with a harmonic approximation for the nuclear wavefunction. The theory of vibrationally resolved UV/Vis spectroscopy is first summarized from the viewpoint of TD-DFTB. The method is benchmarked against time-dependent density functional theory (TD-DFT) ...

  15. Constraints on rapidity-dependent initial conditions from charged-particle pseudorapidity densities and two-particle correlations

    Science.gov (United States)

    Ke, Weiyao; Moreland, J. Scott; Bernhard, Jonah E.; Bass, Steffen A.

    2017-10-01

    We study the initial three-dimensional spatial configuration of the quark-gluon plasma (QGP) produced in relativistic heavy-ion collisions using centrality and pseudorapidity-dependent measurements of the medium's charged particle density and two-particle correlations. A cumulant-generating function is first used to parametrize the rapidity dependence of local entropy deposition and extend arbitrary boost-invariant initial conditions to nonzero beam rapidities. The model is then compared to p +Pb and Pb + Pb charged-particle pseudorapidity densities and two-particle pseudorapidity correlations and systematically optimized using Bayesian parameter estimation to extract high-probability initial condition parameters. The optimized initial conditions are then compared to a number of experimental observables including the pseudorapidity-dependent anisotropic flows, event-plane decorrelations, and flow correlations. We find that the form of the initial local longitudinal entropy profile is well constrained by these experimental measurements.

  16. Time-dependent density functional methods for Raman spectra in open-shell systems.

    Science.gov (United States)

    Aquino, Fredy W; Schatz, George C

    2014-01-16

    We present an implementation of a time-dependent density functional theory (TD-DFT) linear response module in NWChem for unrestricted DFT calculations and apply it to the calculation of resonant Raman spectra in open-shell molecular systems using the short-time approximation. The new source code was validated and applied to simulate Raman spectra on several doublet organic radicals (e.g., benzyl, benzosemiquinone, TMPD, trans-stilbene anion and cation, and methyl viologen) and the metal complex copper phthalocyanine. We also introduce a divide-and-conquer approach for the evaluation of polarizabilities in relatively large systems (e.g., copper phthalocyanine). The implemented tool gives comparisons with experiment that are similar to what is commonly found for closed-shell systems, with good agreement for most features except for small frequency shifts, and occasionally large deviations for some modes that depend on the molecular system studied, experimental conditions not being accounted in the modeling such as solvation effects and extra solvent-based peaks, and approximations in the underlying theory. The approximations used in the quantum chemical modeling include (i) choice of exchange-correlation functional and basis set; (ii) harmonic approximation used in the frequency analysis to determine vibrational normal modes; and (iii) short-time approximation (omission of nuclear motion effects) used in calculating resonant Raman spectra.

  17. Density-dependent light-assisted tunneling in fermionic optical lattices

    Science.gov (United States)

    Xu, Wenchao; Morong, William; Demarco, Brian

    2016-05-01

    Many recent theoretical proposals have discussed the possibility to realize density-dependent tunneling in optical lattices via external periodic driving. These methods enable the simulation of novel many-body quantum phases. Here we present experimental progress on realizing density-dependent tunneling for ultracold 40K atoms trapped in a cubic optical lattice via stimulated Raman transitions. After preparing a spin-polarized gas in the Mott insulator regime of the Hubbard model, a pair of Raman beams is applied to flip the spin of atoms. The Raman beams also introduce an effective density-dependent tunneling that can be tuned by the Raman frequency difference and Rabi rate. The Mott gap inferred from measurements of the fraction of atoms transferred between spin states as the Raman frequency difference is adjusted matches the prediction based on a tight-binding model. We also observe the interaction-dependent tunneling by measuring the fraction of doubly-occupied sites created by the Raman driving. This method allows the engineering of density-dependent tunneling and effective nearest-neighbor interactions in fermionic optical lattices. The authors acknowledge funding from the National Science Foundation (Grant No. PHY15-05468) and the Army Research Office (Grant No. W911NF-12-1-0462).

  18. Nanocomposites for ultra high density information storage, devices including the same, and methods of making the same

    Science.gov (United States)

    Goyal, Amit; Shin, Junsoo

    2014-04-01

    A nanocomposite article that includes a single-crystal or single-crystal-like substrate and heteroepitaxial, phase-separated layer supported by a surface of the substrate and a method of making the same are described. The heteroepitaxial layer can include a continuous, non-magnetic, crystalline, matrix phase, and an ordered, magnetic magnetic phase disposed within the matrix phase. The ordered magnetic phase can include a plurality of self-assembled crystalline nanostructures of a magnetic material. The phase-separated layer and the single crystal substrate can be separated by a buffer layer. An electronic storage device that includes a read-write head and a nanocomposite article with a data storage density of 0.75 Tb/in.sup.2 is also described.

  19. The role of weather and density dependence on population dynamics of Alpine-dwelling red deer.

    Science.gov (United States)

    Bonardi, Anna; Corlatti, Luca; Bragalanti, Natalia; Pedrotti, Luca

    2017-01-01

    The dynamics of red deer Cervus elaphus populations has been investigated across different environmental conditions, with the notable exception of the European Alps. Although the population dynamics of mountain-dwelling ungulates is typically influenced by the interaction between winter severity and density, the increase of temperatures and the reduction of snowpack occurring on the Alps since the 1980s may be expected to alter this pattern, especially in populations dwelling at medium - low elevations. Taking advantage of a 29-year time series of spring count data, we explored the role of weather stochasticity and density dependence on growth rate and vital rates (mortality and weaning success), and the density-dependent variation in body mass in a red deer population of the Italian Alps. The interaction between increasing values of density and snow depth exerted negative and positive effects on growth and mortality rates, respectively, while weaning success was negatively affected by increasing values of density, female-biased sex ratio and snow depth. Body mass of males and females of different age classes declined as population size increased. Our data support the role of winter severity and density dependence as key components of red deer population dynamics, and provide insight into the species' ecology on the European Alps. Despite the recent decline of snowpack on the Alpine Region, the negative impacts of winter severity and population abundance on growth rrate (possibly mediated by the density-dependent decline in body mass) confirms the importance of overwinter mortality in affecting the population dynamics of Alpine-dwelling red deer. © 2016 International Society of Zoological Sciences, Institute of Zoology/Chinese Academy of Sciences and John Wiley & Sons Australia, Ltd.

  20. Prison construction and guarding behaviour by European honeybees is dependent on inmate small hive beetle density.

    Science.gov (United States)

    Ellis, J D; Hepburn, H R; Ellis, A M; Elzen, P J

    2003-08-01

    Increasing small hive beetle (Aethina tumida Murray) density changes prison construction and guarding behaviour in European honeybees (Apis mellifera L.). These changes include more guard bees per imprisoned beetle and the construction of more beetle prisons at the higher beetle density. Despite this, the number of beetles per prison (inmate density) did not change. Beetles solicited food more actively at the higher density and at night. In response, guard bees increased their aggressive behaviour towards beetle prisoners but did not feed beetles more at the higher density. Only 5% of all beetles were found among the combs at the low density but this percentage increased five-fold at the higher one. Successful comb infiltration (and thus reproduction) by beetles is a possible explanation for the significant damage beetles cause to European honeybee colonies in the USA.

  1. Isoscalar giant resonances and Landau parameters with density-dependent effective interactions

    International Nuclear Information System (INIS)

    Kohno, Michio; Ando, Kazuhiko

    1979-01-01

    Discussion is given on the relations between the Landau parameters and the isoscalar giant (quadrupole- and monopole-) resonance energies by using general density-dependent interactions. In the limit of infinite nuclear matter, the isoscalar giant quadrupole energy is shown to depend not only on the effective mass but also on the Landau parameter F 2 . Collective energies of the isoscalar giant resonances are calculated for 16 O and 40 Ca with four different effective interactions, G-0, B1, SII and SV, by using the scaling- and constrained Hartree-Fock-methods. It is shown that the dependence of the collective energies on the effective interactions is essentially determined by the Landau parameters. The G-0 force is found to be most successful in reproducing the giant resonance energies. Validity of the RPA-moment theorems is examined for the case of local density-dependent interactions. (author)

  2. Linear-response time-dependent density-functional theory with pairing fields.

    Science.gov (United States)

    Peng, Degao; van Aggelen, Helen; Yang, Yang; Yang, Weitao

    2014-05-14

    Recent development in particle-particle random phase approximation (pp-RPA) broadens the perspective on ground state correlation energies [H. van Aggelen, Y. Yang, and W. Yang, Phys. Rev. A 88, 030501 (2013), Y. Yang, H. van Aggelen, S. N. Steinmann, D. Peng, and W. Yang, J. Chem. Phys. 139, 174110 (2013); D. Peng, S. N. Steinmann, H. van Aggelen, and W. Yang, J. Chem. Phys. 139, 104112 (2013)] and N ± 2 excitation energies [Y. Yang, H. van Aggelen, and W. Yang, J. Chem. Phys. 139, 224105 (2013)]. So far Hartree-Fock and approximated density-functional orbitals have been utilized to evaluate the pp-RPA equation. In this paper, to further explore the fundamentals and the potential use of pairing matrix dependent functionals, we present the linear-response time-dependent density-functional theory with pairing fields with both adiabatic and frequency-dependent kernels. This theory is related to the density-functional theory and time-dependent density-functional theory for superconductors, but is applied to normal non-superconducting systems for our purpose. Due to the lack of the proof of the one-to-one mapping between the pairing matrix and the pairing field for time-dependent systems, the linear-response theory is established based on the representability assumption of the pairing matrix. The linear response theory justifies the use of approximated density-functionals in the pp-RPA equation. This work sets the fundamentals for future density-functional development to enhance the description of ground state correlation energies and N ± 2 excitation energies.

  3. Linear scaling density matrix perturbation theory for basis-set-dependent quantum response calculations: an orthogonal formulation.

    Science.gov (United States)

    Niklasson, Anders M N; Weber, Valéry

    2007-08-14

    Linear scaling density matrix perturbation theory [A. M. N. Niklasson and M. Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is extended to basis-set-dependent quantum response calculations for a nonorthogonal basis set representation. The generalization is achieved by a perturbation-dependent congruence transform, derived from the factorization of the inverse overlap matrix, which transforms the generalized eigenvalue problem to an orthogonal, standard form. With this orthogonalization transform the basis-set-dependent perturbation in the overlap matrix is included in the orthogonalized Hamiltonian, which is expanded in orders of the perturbation. In this way density matrix perturbation theory developed for an orthogonal representation can be applied also to basis-set-dependent response calculations. The method offers an alternative to the previous solution of the basis-set-dependent response problem, based on a nonorthogonal generalization of the density matrix perturbation theory, where the calculations are performed within a purely nonorthogonal setting [A. M. N. Niklasson et al., J. Chem. Phys. 123, 44107 (2005)].

  4. Density dependence of avian clutch size in resident and migrant species: is there a constraint on the predictability of competitor density?

    NARCIS (Netherlands)

    Both, C.

    2000-01-01

    The presence of density dependence of clutch size is tested in 57 long-term population studies of 10 passerine bird species. In about half of the studies of tit species Parus spp. density dependence of clutch size was found, while none was found in studies of two flycatcher species Ficedula spp. One

  5. Density dependence of avian clutch size in resident and migrant species : is there a constraint on the predictability of competitor density?

    NARCIS (Netherlands)

    Both, C

    The presence of density dependence of clutch size is tested in 57 long-term population studies of 10 passerine bird species. In about half of the studies of tit species Parus spp. density dependence of clutch size was found, while none was found in studies of two flycatcher species Ficedula spp. One

  6. Native birds and alien insects: spatial density dependence in songbird predation of invading oak gallwasps.

    Directory of Open Access Journals (Sweden)

    Karsten Schönrogge

    Full Text Available Revealing the interactions between alien species and native communities is central to understanding the ecological consequences of range expansion. Much has been learned through study of the communities developing around invading herbivorous insects. Much less, however, is known about the significance of such aliens for native vertebrate predators for which invaders may represent a novel food source. We quantified spatial patterns in native bird predation of invading gall-inducing Andricus wasps associated with introduced Turkey oak (Quercus cerris at eight sites across the UK. These gallwasps are available at high density before the emergence of caterpillars that are the principle spring food of native insectivorous birds. Native birds showed positive spatial density dependence in gall attack rates at two sites in southern England, foraging most extensively on trees with highest gall densities. In a subsequent study at one of these sites, positive spatial density dependence persisted through four of five sequential week-long periods of data collection. Both patterns imply that invading galls are a significant resource for at least some native bird populations. Density dependence was strongest in southern UK bird populations that have had longest exposure to the invading gallwasps. We hypothesise that this pattern results from the time taken for native bird populations to learn how to exploit this novel resource.

  7. Density-dependent role of an invasive marsh grass, Phragmites australis, on ecosystem service provision.

    Directory of Open Access Journals (Sweden)

    Seth J Theuerkauf

    Full Text Available Invasive species can positively, neutrally, or negatively affect the provision of ecosystem services. The direction and magnitude of this effect can be a function of the invaders' density and the service(s of interest. We assessed the density-dependent effect of an invasive marsh grass, Phragmites australis, on three ecosystem services (plant diversity and community structure, shoreline stabilization, and carbon storage in two oligohaline marshes within the North Carolina Coastal Reserve and National Estuarine Research Reserve System (NCNERR, USA. Plant species richness was equivalent among low, medium and high Phragmites density plots, and overall plant community composition did not vary significantly by Phragmites density. Shoreline change was most negative (landward retreat where Phragmites density was highest (-0.40 ± 0.19 m yr-1 vs. -0.31 ± 0.10 for low density Phragmites in the high energy marsh of Kitty Hawk Woods Reserve and most positive (soundward advance where Phragmites density was highest (0.19 ± 0.05 m yr-1 vs. 0.12 ± 0.07 for low density Phragmites in the lower energy marsh of Currituck Banks Reserve, although there was no significant effect of Phragmites density on shoreline change. In Currituck Banks, mean soil carbon content was approximately equivalent in cores extracted from low and high Phragmites density plots (23.23 ± 2.0 kg C m-3 vs. 22.81 ± 3.8. In Kitty Hawk Woods, mean soil carbon content was greater in low Phragmites density plots (36.63 ± 10.22 kg C m-3 than those with medium (13.99 ± 1.23 kg C m-3 or high density (21.61 ± 4.53 kg C m-3, but differences were not significant. These findings suggest an overall neutral density-dependent effect of Phragmites on three ecosystem services within two oligohaline marshes in different environmental settings within a protected reserve system. Moreover, the conceptual framework of this study can broadly inform an ecosystem services-based approach to invasive species

  8. Occurrence of Density-Dependent Height Repression within Jack Pine and Black Spruce Populations

    Directory of Open Access Journals (Sweden)

    Peter F. Newton

    2015-07-01

    Full Text Available The objective of this study was to investigate the occurrence of density-dependent height relationships in jack pine (Pinus banksiana Lamb. and black spruce (Picea mariana (Mill. B.S.P. populations. After assessing and ruling out the presence of consequential spatial correlation effects, the analysis consisted of analyzing the relationship between mean dominant height and initial planting density within 28 Nelder plots located in the central portion of the Canadian Boreal Forest Region. Employing remeasurement data obtained at periodic intervals (16, 20 and 40–41 years post-establishment across a stand density gradient ranging from a minimum of 1425 stems/ha to a maximum of 28,621 stems/ha, graphical and simple linear regression analyses were used to quantify the stand height–density relationship by species, plot and measurement year. The results indicated the presence of density-dependent effects on height development for both species: 65% of the 83 jack pine relationships and 89% of the 27 black spruce relationships had significant (p ≤ 0.05 and negative slope values. In regards to jack pine for which the data permitted, the occurrence and magnitude of the observed height repression effect increased over time. The asymptotic height repression effect for jack pine was 24% greater than that for black spruce. The results are discussed within the context of the applicability of the density-independent height growth assumption and potential implications for site quality estimation and thinning response modeling.

  9. Time-dependent density functional theory for many-electron systems interacting with cavity photons.

    Science.gov (United States)

    Tokatly, I V

    2013-06-07

    Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the electronic (current) density and the expectation values of photonic coordinates. The Kohn-Sham system is constructed, which allows us to calculate the above basic variables by solving self-consistent equations for noninteracting particles. We suggest possible approximations for the exchange-correlation potentials and discuss implications of this approach for the theory of open quantum systems. In particular we show that it naturally leads to time-dependent density functional theory for systems coupled to the Caldeira-Leggett bath.

  10. Temperature-dependent surface density of alkylthiol monolayers on gold nanocrystals

    Science.gov (United States)

    Liu, Xuepeng; Lu, Pin; Zhai, Hua; Wu, Yucheng

    2018-03-01

    Atomistic molecular dynamics (MD) simulations are performed to study the surface density of passivating monolayers of alkylthiol chains on gold nanocrystals at temperatures ranging from 1 to 800 K. The results show that the surface density of alkylthiol monolayer reaches a maximum value at near room temperature (200-300 K), while significantly decreases with increasing temperature in the higher temperature region (> 300 {{K}}), and slightly decreases with decreasing temperature at low temperature (< 200 {{K}}). We find that the temperature dependence of surface ligand density in the higher temperature region is attributed to the substantial ligand desorption induced by the thermal fluctuation, while that at low temperature results from the reduction in entropy caused by the change in the ordering of passivating monolayer. These results are expected helpful to understand the temperature-dependent surface coverage of gold nanocrystals.

  11. Plant diversity increases with the strength of negative density dependence at the global scale

    Science.gov (United States)

    Joseph A. LaManna; Scott A. Mangan; Alfonso Alonso; Norman A. Bourg; Warren Y. Brockelman; Sarayudh Bunyavejchewin; Li-Wan Chang; Jyh-Min Chiang; George B. Chuyong; Keith Clay; Richard Condit; Susan Cordell; Stuart J. Davies; Tucker J. Furniss; Christian P. Giardina; I. A. U. Nimal Gunatilleke; C. V. Savitri Gunatilleke; Fangliang He; Robert W. Howe; Stephen P. Hubbell; Chang-Fu Hsieh; Faith M. Inman-Narahari; David Janík; Daniel J. Johnson; David Kenfack; Lisa Korte; Kamil Král; Andrew J. Larson; James A. Lutz; Sean M. McMahon; William J. McShea; Hervé R. Memiaghe; Anuttara Nathalang; Vojtech Novotny; Perry S. Ong; David A. Orwig; Rebecca Ostertag; Geoffrey G. Parker; Richard P. Phillips; Lawren Sack; I-Fang Sun; J. Sebastián Tello; Duncan W. Thomas; Benjamin L. Turner; Dilys M. Vela Díaz; Tomáš Vrška; George D. Weiblen; Amy Wolf; Sandra Yap; Jonathan A. Myers

    2017-01-01

    Theory predicts that higher biodiversity in the tropics is maintained by specialized interactions among plants and their natural enemies that result in conspecific negative density dependence (CNDD). By using more than 3000 species and nearly 2.4 million trees across 24 forest plots worldwide, we show that global patterns in tree species diversity reflect not only...

  12. Demonstrating the Temperature Dependence of Density via Construction of a Galilean Thermometer

    Science.gov (United States)

    Priest, Marie A.; Padgett, Lea W.; Padgett, Clifford W.

    2011-01-01

    A method for the construction of a Galilean thermometer out of common chemistry glassware is described. Students in a first-semester physical chemistry (thermodynamics) class can construct the Galilean thermometer as an investigation of the thermal expansivity of liquids and the temperature dependence of density. This is an excellent first…

  13. Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding

    NARCIS (Netherlands)

    Ruger, R.; Niehaus, T.; van Lenthe, E.; Heine, T.; Visscher, L.

    2016-01-01

    We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear vibrations via the adiabatic Hessian Franck-Condon method with a harmonic approximation for the nu- clear wavefunction.

  14. Exponential Extinction of Nicholson's Blowflies System with Nonlinear Density-Dependent Mortality Terms

    Directory of Open Access Journals (Sweden)

    Wentao Wang

    2012-01-01

    Full Text Available This paper presents a new generalized Nicholson’s blowflies system with patch structure and nonlinear density-dependent mortality terms. Under appropriate conditions, we establish some criteria to guarantee the exponential extinction of this system. Moreover, we give two examples and numerical simulations to demonstrate our main results.

  15. The Keldysh formalism applied to time-dependent current-density-functional theory

    NARCIS (Netherlands)

    Gidopoulos, NI; Wilson, S

    2003-01-01

    In this work we demonstrate how to derive the Kohn-Sham equations of time-dependent current-density functional theory from a generating action functional defined on a Keldysh time contour. These Kohn-Sham equations contain an exchange-correlation contribution to the vector potential. For this

  16. A spatial interpretation of the density dependence model in industrial demography

    NARCIS (Netherlands)

    van Wissen, L

    2004-01-01

    In this paper the density dependence model, which was developed in organizational ecology, is compared to the economic-geographical notion of agglomeration economies. There is a basic resemblance: both involve some form of positive feedback between size of the population and growth. The paper

  17. Negative density dependence of seed dispersal and seedling recruitment in a Neotropical palm

    NARCIS (Netherlands)

    Jansen, Patrick A.; Visser, Marco D.; Wright, S. Joseph; Rutten, Gemma; Muller-Landau, Helene C.

    Negative density dependence (NDD) of recruitment is pervasive in tropical tree species. We tested the hypotheses that seed dispersal is NDD, due to intraspecific competition for dispersers, and that this contributes to NDD of recruitment. We compared dispersal in the palm Attalea butyracea across a

  18. BONE-DENSITY IN NON-INSULIN-DEPENDENT DIABETES-MELLITUS - THE ROTTERDAM STUDY

    NARCIS (Netherlands)

    VANDAELE, PLA; STOLK, RP; BURGER, H; ALGRA, D; GROBBEE, DE; HOFMAN, A; BIRKENHAGER, JC; POLS, HAP

    1995-01-01

    Objective: To investigate the relation between noninsulin-dependent diabetes mellitus and bone mineral density at the lumbar spine and hip. Design: Population-based study with a cross-sectional survey, Setting: A district of Rotterdam, the Netherlands. Participants: 5931 residents (2481 men, 3450

  19. The ideal free distribution as an evolutionarily stable state in density-dependent population games

    Czech Academy of Sciences Publication Activity Database

    Cressman, R.; Křivan, Vlastimil

    2010-01-01

    Roč. 119, č. 8 (2010), s. 1231-1242 ISSN 0030-1299 R&D Projects: GA AV ČR IAA100070601 Institutional research plan: CEZ:AV0Z50070508 Keywords : density-dependent population games Subject RIV: EH - Ecology, Behaviour Impact factor: 3.393, year: 2010

  20. Variation in the strength of inbreeding depression across environments: effects of stress and density dependence.

    Science.gov (United States)

    Yun, Li; Agrawal, Aneil F

    2014-12-01

    In what types of environments should we expect to find strong inbreeding depression? Previous studies indicate that inbreeding depression, δ, is positively correlated with the stressfulness of the environment in which it is measured. However, it remains unclear why stress, per se, should increase δ. To our knowledge, only "competitive stress" has a logical connection to δ. Through competition for resources, better quality (outbred) individuals make the environment worse for lower quality (inbred) individuals, accentuating the differences between them. For this reason, we expect inbreeding depression to be stronger in environments where the fitness of individuals is more sensitive to the presence of conspecifics (i.e., where fitness is more density dependent). Indeed, some studies suggest a role for competition within environments, but this idea has not been tested in the context of understanding variation in δ across environments. Using Drosophila melanogaster, we estimated δ for viability in 22 different environments. These environments were simultaneously characterized for (1) stressfulness and (2) density dependence. Although stress and density dependence are moderately correlated with each other, inbreeding depression is much more strongly correlated with density dependence. These results suggest that mean selection across the genome is stronger in environments where competition is intense, rather than in environments that are stressful for other reasons. © 2014 The Author(s). Evolution © 2014 The Society for the Study of Evolution.

  1. Investigation of a growth model incorporating density dependence for the mackerel management plan simulations

    NARCIS (Netherlands)

    Brunel, T.P.A.

    2015-01-01

    This report presents a framework to model density dependent growth for the North East Atlantic mackerel. The model used is the classical von Bertalanffy equation, but modified so that growth is reduced when stock size increases. The model developed was able to reproduce quite closely the trends in

  2. Density dependence of the symmetry energy from neutron skin thickness in finite nuclei

    International Nuclear Information System (INIS)

    Viñas, X.; Centelles, M.; Roca-Maza, X.; Warda, M.

    2012-01-01

    The density dependence of the symmetry energy, characterized by the parameter L, is studied using information provided by the neutron skin thickness in finite nuclei. An estimate of L is obtained from experimental data of antiprotonic atoms. We also discuss the ability of parity violating electron scatering to obtain information about the neutron skin thickness in 208 Pb.

  3. Predictions of Taylor's power law, density dependence and pink noise from a neutrally modeled time series

    Czech Academy of Sciences Publication Activity Database

    Keil, P.; Herben, Tomáš; Rosindell, J.; Storch, D.

    2010-01-01

    Roč. 265, č. 1 (2010), s. 68-86 ISSN 0022-5193 R&D Projects: GA MŠk LC06073 Institutional research plan: CEZ:AV0Z60050516 Keywords : Taylor´s power law * density dependence * pink noise Subject RIV: EF - Botanics Impact factor: 2.371, year: 2010

  4. Density-dependent home-range size revealed by spatially explicit capture–recapture

    Science.gov (United States)

    Efford, M.G.; Dawson, Deanna K.; Jhala, Y.V.; Qureshi, Q.

    2016-01-01

    The size of animal home ranges often varies inversely with population density among populations of a species. This fact has implications for population monitoring using spatially explicit capture–recapture (SECR) models, in which both the scale of home-range movements σ and population density D usually appear as parameters, and both may vary among populations. It will often be appropriate to model a structural relationship between population-specific values of these parameters, rather than to assume independence. We suggest re-parameterizing the SECR model using kp = σp √Dp, where kp relates to the degree of overlap between home ranges and the subscript p distinguishes populations. We observe that kp is often nearly constant for populations spanning a range of densities. This justifies fitting a model in which the separate kp are replaced by the single parameter k and σp is a density-dependent derived parameter. Continuous density-dependent spatial variation in σ may also be modelled, using a scaled non-Euclidean distance between detectors and the locations of animals. We illustrate these methods with data from automatic photography of tigers (Panthera tigris) across India, in which the variation is among populations, from mist-netting of ovenbirds (Seiurus aurocapilla) in Maryland, USA, in which the variation is within a single population over time, and from live-trapping of brushtail possums (Trichosurus vulpecula) in New Zealand, modelling spatial variation within one population. Possible applications and limitations of the methods are discussed. A model in which kp is constant, while density varies, provides a parsimonious null model for SECR. The parameter k of the null model is a concise summary of the empirical relationship between home-range size and density that is useful in comparative studies. We expect deviations from this model, particularly the dependence of kp on covariates, to be biologically interesting.

  5. Ionic strength-dependent changes in tentacular ion exchangers with variable ligand density. I. Structural properties

    Science.gov (United States)

    Bhambure, Rahul; Gillespie, Christopher M.; Phillips, Michael; Graalfs, Heiner; Lenhoff, Abraham M.

    2016-01-01

    The ligand density critically affects the performance of ion-exchange resins in such measures as the adsorption capacity and transport characteristics. However, for tentacular and other polymer-modified exchangers, the mechanistic basis of the effect of ligand density on performance is not yet fully understood. In this study we map the ionic strength-dependent structural changes in tentacular cation exchangers with variable ligand densities as the basis for subsequent investigation of effects on functional properties. Inverse size-exclusion chromatography (ISEC), scanning electron microscopy (SEM) and small-angle x-ray scattering (SAXS) were used to assess the effect of ionic strength on the pore size and intraparticle architecture of resin variants with different ligand densities. Comparison of ISEC and cryo-SEM results shows a considerable reduction in average pore size with increasing ligand density; these methods also confirm an increase of average pore size at higher ionic strengths. SAXS analysis of ionic strength-dependent conformational changes in the grafted polyelectrolyte layer shows a characteristic ionomer peak at values of the scattering vector q (0.1 < q < 0.2 Å−1) that depend on the ligand density and the ionic strength of the solution. This peak attribution reflects nanoscale changes in the structure of the grafted polyelectrolyte chains that can in turn be responsible for observed pore-size changes in the tentacular resins. Finally, salt breakthrough experiments confirm a stronger Donnan exclusion effect on pore accessibility for small ions in the high ligand density variant. PMID:27544749

  6. Density Dependence of Particle Transport in ECH Plasmas of the TJ-II Stellarator

    Energy Technology Data Exchange (ETDEWEB)

    Vargas, V. I.; Lopez-Bruna, D.; Guasp, J.; Herranz, J.; Estrada, T.; Medina, F.; Ochando, M.A.; Velasco, J.L.; Reynolds, J.M.; Ferreira, J.A.; Tafalla, D.; Castejon, F.; Salas, A.

    2009-05-21

    We present the experimental dependence of particle transport on average density in electron cyclotron heated (ECH) hydrogen plasmas of the TJ-II stellarator. The results are based on: (I) electron density and temperature data from Thomson Scattering and reflectometry diagnostics; (II) a transport model that reproduces the particle density profiles in steady state; and (III) Eirene, a code for neutrals transport that calculates the particle source in the plasma from the particle confinement time and the appropriate geometry of the machine/plasma. After estimating an effective particle diffusivity and the particle confinement time, a threshold density separating qualitatively and quantitatively different plasma transport regimes is found. The poor confinement times found below the threshold are coincident with the presence of ECH-induced fast electron losses and a positive radial electric field all over the plasma. (Author) 40 refs.

  7. Is contextual-potentiated eating dependent on caloric density of food?

    Directory of Open Access Journals (Sweden)

    Fernando Fernández-Aranda

    2009-01-01

    Full Text Available One experiment tested whether a specific context could elicit eating in rats as a result of Pavlovian conditioning and whether this effect depended on the caloric density of food. Thirty two deprived rats experienced two contexts. They had access to food in context A, but no food was available in context B. During conditioning, half of the animals received high density caloric food (HD groups whereas the other half, low density caloric food (LD groups. Then, half of the rats in each type of food group was tested in context A and the other half in context B. The results demonstrated an effect of context conditioning only in HD groups. These findings suggest the relevance of both contextual conditioning and caloric density of food in eating behaviour. Implications for the aetiology of binge eating will be discussed.

  8. Changes in seasonal climate outpace compensatory density-dependence in eastern brook trout

    Science.gov (United States)

    Bassar, Ronald D.; Letcher, Benjamin H.; Nislow, Keith H.; Whiteley, Andrew R.

    2016-01-01

    Understanding how multiple extrinsic (density-independent) factors and intrinsic (density-dependent) mechanisms influence population dynamics has become increasingly urgent in the face of rapidly changing climates. It is particularly unclear how multiple extrinsic factors with contrasting effects among seasons are related to declines in population numbers and changes in mean body size and whether there is a strong role for density-dependence. The primary goal of this study was to identify the roles of seasonal variation in climate driven environmental direct effects (mean stream flow and temperature) versus density-dependence on population size and mean body size in eastern brook trout (Salvelinus fontinalis). We use data from a 10-year capture-mark-recapture study of eastern brook trout in four streams in Western Massachusetts, USA to parameterize a discrete-time population projection model. The model integrates matrix modeling techniques used to characterize discrete population structures (age, habitat type and season) with integral projection models (IPMs) that characterize demographic rates as continuous functions of organismal traits (in this case body size). Using both stochastic and deterministic analyses we show that decreases in population size are due to changes in stream flow and temperature and that these changes are larger than what can be compensated for through density-dependent responses. We also show that the declines are due mostly to increasing mean stream temperatures decreasing the survival of the youngest age class. In contrast, increases in mean body size over the same period are the result of indirect changes in density with a lesser direct role of climate-driven environmental change.

  9. Measured Properties of Turbulent Premixed Flames for Model Assessment, Including Burning Velocities, Stretch Rates, and Surface Densities (Postprint)

    Science.gov (United States)

    2006-10-01

    conditions was stabilized on a large two-dimensional slot Bunsen burner . It was found that the turbulent burning velocity of Bunsen flames depends...burning velocity of Bunsen flames are inadequate because they should include two additional parameters: mean velocity Ū and burner width W. These...corru- gated) flame with well-defined boundary conditions was stabilized on a large two-dimensional slot Bunsen burner . It was found that the turbulent

  10. The role of relativity in the optical response of gold within the time-dependent current-density-functional theory.

    Science.gov (United States)

    Romaniello, P; de Boeij, P L

    2005-04-22

    We included relativistic effects in the formulation of the time-dependent current-density-functional theory for the calculation of linear response properties of metals [P. Romaniello and P. L. de Boeij, Phys. Rev. B (to be published)]. We treat the dominant scalar-relativistic effects using the zeroth-order regular approximation in the ground-state density-functional theory calculations, as well as in the time-dependent response calculations. The results for the dielectric function of gold calculated in the spectral range of 0-10 eV are compared with experimental data reported in literature and recent ellipsometric measurements. As well known, relativistic effects strongly influence the color of gold. We find that the onset of interband transitions is shifted from around 3.5 eV, obtained in a nonrelativistic calculation, to around 1.9 eV when relativity is included. With the inclusion of the scalar-relativistic effects there is an overall improvement of both real and imaginary parts of the dielectric function over the nonrelativistic ones. Nevertheless some important features in the absorption spectrum are not well reproduced, but can be explained in terms of spin-orbit coupling effects. The remaining deviations are attributed to the underestimation of the interband gap (5d-6sp band gap) in the local-density approximation and to the use of the adiabatic local-density approximation in the response calculation.

  11. Dependences of Ultrasonic Parameters for Osteoporosis Diagnosis on Bone Mineral Density

    International Nuclear Information System (INIS)

    Hwang, Kyo Seung; Kim, Yoon Mi; Park, Jong Chan; Choi, Min Joo; Lee, Kang Il

    2012-01-01

    Quantitative ultrasound technologies for osteoporosis diagnosis measure ultrasonic parameters such as speed of sound(SOS) and normalized broadband ultrasound attenuation(nBUA) in the calcaneus (heel bone). In the present study, the dependences of SOS and nBUA on bone mineral density in the proximal femur with high risk of fracture were investigated by using 20 trabecular bone samples extracted from bovine femurs. SOS and nBUA in the femoral trabecular bone samples were measured by using a transverse transmission method with one matched pair of ultrasonic transducers with a center frequency of 1.0 MHz. SOS and nBUA measured in the 20 trabecular bone samples exhibited high Pearson's correlation coefficients (r) of r = 0.83 and 0.72 with apparent bone density, respectively. The multiple regression analysis with SOS and nBUA as independent variables and apparent bone density as a dependent variable showed that the correlation coefficient r = 0.85 of the multiple linear regression model was higher than those of the simple linear regression model with either parameter SOS or nBUA as an independent variable. These high linear correlations between the ultrasonic parameters and the bone density suggest that the ultrasonic parameters measured in the femur can be useful for predicting the femoral bone mineral density.

  12. Density dependence of SOL power width in ASDEX upgrade L-Mode

    Directory of Open Access Journals (Sweden)

    B. Sieglin

    2017-08-01

    A recent study [4] with an open divertor configuration found an asymmetry of the power fall-off length between inner and outer target with a smaller power fall-off length λq,i on the inner divertor target. Measurements with a closed divertor configuration find a similar asymmetry for low recycling divertor conditions. It is found, in the experiment, that the in/out asymmetry λq,i/λq,o is strongly increasing with increasing density. Most notably the heat flux density at the inner divertor target is reducing with increasing λq,i whilst the total power onto each divertor target stays constant. It is found that λq,o exhibits no significant density dependence for hydrogen and deuterium but increases with about the square root of the electron density for helium. The difference between H,D and He could be due to the different recycling behaviour in the divertor. These findings may help current modelling attempts to parametrize the density dependence of the widening of the power channel and thus allow for detailed comparison to both divertor effects like recycling or increased upstream SOL cross field transport.

  13. Quorum sensing and density-dependent dispersal in an aquatic model system.

    Directory of Open Access Journals (Sweden)

    Simon Fellous

    Full Text Available Many organisms use cues to decide whether to disperse or not, especially those related to the composition of their environment. Dispersal hence sometimes depends on population density, which can be important for the dynamics and evolution of sub-divided populations. But very little is known about the factors that organisms use to inform their dispersal decision. We investigated the cues underlying density-dependent dispersal in inter-connected microcosms of the freshwater protozoan Paramecium caudatum. In two experiments, we manipulated (i the number of cells per microcosm and (ii the origin of their culture medium (supernatant from high- or low-density populations. We found a negative relationship between population density and rates of dispersal, suggesting the use of physical cues. There was no significant effect of culture medium origin on dispersal and thus no support for chemical cues usage. These results suggest that the perception of density - and as a result, the decision to disperse - in this organism can be based on physical factors. This type of quorum sensing may be an adaptation optimizing small scale monitoring of the environment and swarm formation in open water.

  14. Dependences of Ultrasonic Parameters for Osteoporosis Diagnosis on Bone Mineral Density

    Energy Technology Data Exchange (ETDEWEB)

    Hwang, Kyo Seung; Kim, Yoon Mi; Park, Jong Chan; Choi, Min Joo; Lee, Kang Il [Department of Physics, Kangwon National University, Chuncheon (Korea, Republic of)

    2012-10-15

    Quantitative ultrasound technologies for osteoporosis diagnosis measure ultrasonic parameters such as speed of sound(SOS) and normalized broadband ultrasound attenuation(nBUA) in the calcaneus (heel bone). In the present study, the dependences of SOS and nBUA on bone mineral density in the proximal femur with high risk of fracture were investigated by using 20 trabecular bone samples extracted from bovine femurs. SOS and nBUA in the femoral trabecular bone samples were measured by using a transverse transmission method with one matched pair of ultrasonic transducers with a center frequency of 1.0 MHz. SOS and nBUA measured in the 20 trabecular bone samples exhibited high Pearson's correlation coefficients (r) of r = 0.83 and 0.72 with apparent bone density, respectively. The multiple regression analysis with SOS and nBUA as independent variables and apparent bone density as a dependent variable showed that the correlation coefficient r = 0.85 of the multiple linear regression model was higher than those of the simple linear regression model with either parameter SOS or nBUA as an independent variable. These high linear correlations between the ultrasonic parameters and the bone density suggest that the ultrasonic parameters measured in the femur can be useful for predicting the femoral bone mineral density.

  15. A Holling Type II Pest and Natural Enemy Model with Density Dependent IPM Strategy

    Directory of Open Access Journals (Sweden)

    Xia Wang

    2017-01-01

    Full Text Available Resource limitations and density dependent releasing of natural enemies during the pest control and integrated pest management will undoubtedly result in nonlinear impulsive control. In order to investigate the effects of those nonlinear control strategies on the successful pest control, we have proposed a pest-natural enemy system concerning integrated pest management with density dependent instant killing rate and releasing rate. In particular, the releasing rate depicts how the number of natural enemy populations released was guided by their current density at the fixed moment. The threshold condition which ensures the existence and global stability of pest-free periodic solution has been discussed first, and the effects of key parameters on the threshold condition reveal that reducing the pulse period does not always benefit pest control; that is, frequent releasing of natural enemies may not be beneficial to the eradication of pests when the density dependent releasing method has been implemented. Moreover, the forward and backward bifurcations could occur once the pest-free periodic solution becomes unstable, and the system could exist with very complex dynamics. All those results confirm that the control actions should be carefully designed once the nonlinear impulsive control measures have been taken for pest management.

  16. Towards time-dependent current-density-functional theory in the non-linear regime.

    Science.gov (United States)

    Escartín, J M; Vincendon, M; Romaniello, P; Dinh, P M; Reinhard, P-G; Suraud, E

    2015-02-28

    Time-Dependent Density-Functional Theory (TDDFT) is a well-established theoretical approach to describe and understand irradiation processes in clusters and molecules. However, within the so-called adiabatic local density approximation (ALDA) to the exchange-correlation (xc) potential, TDDFT can show insufficiencies, particularly in violently dynamical processes. This is because within ALDA the xc potential is instantaneous and is a local functional of the density, which means that this approximation neglects memory effects and long-range effects. A way to go beyond ALDA is to use Time-Dependent Current-Density-Functional Theory (TDCDFT), in which the basic quantity is the current density rather than the density as in TDDFT. This has been shown to offer an adequate account of dissipation in the linear domain when the Vignale-Kohn (VK) functional is used. Here, we go beyond the linear regime and we explore this formulation in the time domain. In this case, the equations become very involved making the computation out of reach; we hence propose an approximation to the VK functional which allows us to calculate the dynamics in real time and at the same time to keep most of the physics described by the VK functional. We apply this formulation to the calculation of the time-dependent dipole moment of Ca, Mg and Na2. Our results show trends similar to what was previously observed in model systems or within linear response. In the non-linear domain, our results show that relaxation times do not decrease with increasing deposited excitation energy, which sets some limitations to the practical use of TDCDFT in such a domain of excitations.

  17. Intraspecific and interspecific competition induces density-dependent habitat niche shifts in an endangered steppe bird.

    Science.gov (United States)

    Tarjuelo, Rocío; Morales, Manuel B; Arroyo, Beatriz; Mañosa, Santiago; Bota, Gerard; Casas, Fabián; Traba, Juan

    2017-11-01

    Interspecific competition is a dominant force in animal communities that induces niche shifts in ecological and evolutionary time. If competition occurs, niche expansion can be expected when the competitor disappears because resources previously inaccessible due to competitive constraints can then be exploited (i.e., ecological release). Here, we aimed to determine the potential effects of interspecific competition between the little bustard ( Tetrax tetrax ) and the great bustard ( Otis tarda ) using a multidimensional niche approach with habitat distribution data. We explored whether the degree of niche overlap between the species was a density-dependent function of interspecific competition. We then looked for evidences of ecological release by comparing measures of niche breadth and position of the little bustard between allopatric and sympatric situations. Furthermore, we evaluated whether niche shifts could depend not only on the presence of great bustard but also on the density of little and great bustards. The habitat niches of these bustard species partially overlapped when co-occurring, but we found no relationship between degree of overlap and great bustard density. In the presence of the competitor, little bustard's niche was displaced toward increased use of the species' primary habitat. Little bustard's niche breadth decreased proportionally with great bustard density in sympatric sites, in consistence with theory. Overall, our results suggest that density-dependent variation in little bustard's niche is the outcome of interspecific competition with the great bustard. The use of computational tools like kernel density estimators to obtain multidimensional niches should bring novel insights on how species' ecological niches behave under the effects of interspecific competition in ecological communities.

  18. Towards time-dependent current-density-functional theory in the non-linear regime

    Energy Technology Data Exchange (ETDEWEB)

    Escartín, J. M. [Université de Toulouse, UPS, Laboratoire de Physique Théorique, IRSAMC, F-31062 Toulouse Cedex (France); CNRS, UMR5152, F-31062 Toulouse Cedex (France); Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, J.J. Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Vincendon, M.; Dinh, P. M.; Suraud, E. [Université de Toulouse, UPS, Laboratoire de Physique Théorique, IRSAMC, F-31062 Toulouse Cedex (France); CNRS, UMR5152, F-31062 Toulouse Cedex (France); Romaniello, P. [Laboratoire de Physique Théorique, CNRS, IRSAMC, Université Toulouse III - Paul Sabatier and European Theoretical Spectroscopy Facility, 118 Route de Narbonne, 31062 Toulouse Cedex (France); Reinhard, P.-G. [Institut für Theoretische Physik, Universität Erlangen, Staudtstraße 7, D-91058 Erlangen (Germany)

    2015-02-28

    Time-Dependent Density-Functional Theory (TDDFT) is a well-established theoretical approach to describe and understand irradiation processes in clusters and molecules. However, within the so-called adiabatic local density approximation (ALDA) to the exchange-correlation (xc) potential, TDDFT can show insufficiencies, particularly in violently dynamical processes. This is because within ALDA the xc potential is instantaneous and is a local functional of the density, which means that this approximation neglects memory effects and long-range effects. A way to go beyond ALDA is to use Time-Dependent Current-Density-Functional Theory (TDCDFT), in which the basic quantity is the current density rather than the density as in TDDFT. This has been shown to offer an adequate account of dissipation in the linear domain when the Vignale-Kohn (VK) functional is used. Here, we go beyond the linear regime and we explore this formulation in the time domain. In this case, the equations become very involved making the computation out of reach; we hence propose an approximation to the VK functional which allows us to calculate the dynamics in real time and at the same time to keep most of the physics described by the VK functional. We apply this formulation to the calculation of the time-dependent dipole moment of Ca, Mg and Na{sub 2}. Our results show trends similar to what was previously observed in model systems or within linear response. In the non-linear domain, our results show that relaxation times do not decrease with increasing deposited excitation energy, which sets some limitations to the practical use of TDCDFT in such a domain of excitations.

  19. Hot-electron-assisted femtochemistry at surfaces: A time-dependent density functional theory approach

    DEFF Research Database (Denmark)

    Gavnholt, Jeppe; Rubio, Angel; Olsen, Thomas

    2009-01-01

    Using time-evolution time-dependent density functional theory (TDDFT) within the adiabatic local-density approximation, we study the interactions between single electrons and molecular resonances at surfaces. Our system is a nitrogen molecule adsorbed on a ruthenium surface. The surface is modeled...... at two levels of approximation, first as a simple external potential and later as a 20-atom cluster. We perform a number of calculations on an electron hitting the adsorbed molecule from inside the surface and establish a picture, where the resonance is being probed by the hot electron. This enables us...

  20. Dependence of inhomogeneous vibrational linewidth broadening on attractive forces from local liquid number densities

    International Nuclear Information System (INIS)

    George, S.M.; Harris, C.B.

    1982-01-01

    The dependence of inhomogeneous vibrational linewidth broadening on attractive forces form slowly varying local liquid number densities is examined. The recently developed Schweizer--Chandler theory of vibrational dephasing is used to compute absolute inhomogeneous broadening linewidths. The computed linewidths are compared to measured inhomogeneous broadening linewidths determined using picosecond vibrational dephasing experiments. There is a similarity between correlations of the Schweizer--Chandler and George--Auweter--Harris predicted inhomogeneous broadening linewidths and the measured inhomogeneous broadening linewidths. For the methyl stretches under investigation, this correspondence suggests that the width of the number density distribution in the liquid determines the relative inhomogeneous broadening magnitudes

  1. Strange matter equation of state in the quark mass-density-dependent model

    International Nuclear Information System (INIS)

    Benvenuto, O.G.; Lugones, G.

    1995-01-01

    We study the properties and stability of strange matter at T=0 in the quark mass-density-dependent model for noninteracting quarks. We found a wide ''stability window'' for the values of the parameters (C,M s0 ) and the resulting equation of state at low densities is stiffer than that of the MIT bag model. At high densities it tends to the ultrarelativistic behavior expected because of the asymptotic freedom of quarks. The density of zero pressure is near the one predicted by the bag model and not shifted away as stated before; nevertheless, at these densities the velocity of sound is ∼50% larger in this model than in the bag model. We have integrated the equations of stellar structure for strange stars with the present equation of state. We found that the mass-radius relation is very much the same as in the bag model, although it extends to more massive objects, due to the stiffening of the equation of state at low densities

  2. Density-dependent intraspecific competition in the larval stage of Aedes aegypti (Diptera: Culicidae): revisiting the current paradigm.

    Science.gov (United States)

    Legros, Mathieu; Lloyd, Alun L; Huang, Yunxin; Gould, Fred

    2009-05-01

    Density-dependent intraspecific competition has been considered an important determinant of the dynamics of larval stages of Aedes aegypti. A model was published in 1984 providing a mathematical description of this density dependence, based on field data, that has since been widely used. This description, however, is based on the strong assumption that all mortality is density-dependent. We re-examine the data without this premise and find a reduced importance of density dependence, as well as a different functional form. Based on these discrepancies, we emphasize that the characterization of density dependence in the larval stages of Ae. aegypti should be based on a more complete dataset, and we use artificially generated data to explore how such additional information could help developing a better description of this density dependence. We review other empirical studies on larval competition, discuss the need for further dedicated studies, and provide a few simple guidelines for the design of such studies.

  3. Density-Dependent Spacing Behaviour and Activity Budget in Pregnant, Domestic Goats (Capra hircus.

    Directory of Open Access Journals (Sweden)

    Judit Vas

    Full Text Available Very little is known about the spacing behaviour in social groups of domestic goats (Capra hircus in the farm environment. In this experiment, we studied interindividual distances, movement patterns and activity budgets in pregnant goats housed at three different densities. Norwegian dairy goats were kept in stable social groups of six animals throughout pregnancy at 1, 2 or 3 m2 per individual and their spacing behaviours (i.e., distance travelled, nearest and furthest neighbour distance and activity budgets (e.g., resting, feeding, social activities were monitored. Observations were made in the first, second and last thirds of pregnancy in the mornings, at noon and in the afternoons of each of these phases (4.5 hours per observation period. The findings show that goats held at animal densities of 2 and 3 m2 moved longer distances when they had more space per animal and kept larger nearest and furthest neighbour distances when compared to the 1 m2 per animal density. Less feeding activity was observed at the high animal density compared to the medium and low density treatments. The phase of gestation also had an impact on almost all behavioural variables. Closer to parturition, animals moved further distances and the increase in nearest and furthest neighbour distance was more pronounced at the lower animal densities. During the last period of gestation, goats spent less time feeding and more on resting, social behaviours and engaging in other various activities. Our data suggest that more space per goat is needed for goats closer to parturition than in the early gestation phase. We concluded that in goats spacing behaviour is density-dependent and changes with stages of pregnancy and activities. Finally, the lower density allowed animals to express individual preferences regarding spacing behaviour which is important in ensuring good welfare in a farming situation.

  4. Density-Dependent Spacing Behaviour and Activity Budget in Pregnant, Domestic Goats (Capra hircus)

    Science.gov (United States)

    Vas, Judit; Andersen, Inger Lise

    2015-01-01

    Very little is known about the spacing behaviour in social groups of domestic goats (Capra hircus) in the farm environment. In this experiment, we studied interindividual distances, movement patterns and activity budgets in pregnant goats housed at three different densities. Norwegian dairy goats were kept in stable social groups of six animals throughout pregnancy at 1, 2 or 3 m2 per individual and their spacing behaviours (i.e. distance travelled, nearest and furthest neighbour distance) and activity budgets (e.g. resting, feeding, social activities) were monitored. Observations were made in the first, second and last thirds of pregnancy in the mornings, at noon and in the afternoons of each of these phases (4.5 hours per observation period). The findings show that goats held at animal densities of 2 and 3 m2 moved longer distances when they had more space per animal and kept larger nearest and furthest neighbour distances when compared to the 1 m2 per animal density. Less feeding activity was observed at the high animal density compared to the medium and low density treatments. The phase of gestation also had an impact on almost all behavioural variables. Closer to parturition, animals moved further distances and the increase in nearest and furthest neighbour distance was more pronounced at the lower animal densities. During the last period of gestation, goats spent less time feeding and more on resting, social behaviours and engaging in other various activities. Our data suggest that more space per goat is needed for goats closer to parturition than in the early gestation phase. We concluded that in goats spacing behaviour is density-dependent and changes with stages of pregnancy and activities. Finally, the lower density allowed animals to express individual preferences regarding spacing behaviour which is important in ensuring good welfare in a farming situation. PMID:26657240

  5. The properties of batrachotoxin-modified cardiac Na channels, including state-dependent block by tetrodotoxin.

    Science.gov (United States)

    Huang, L Y; Yatani, A; Brown, A M

    1987-09-01

    Batrachotoxin (BTX) modification and tetrodotoxin (TTX) block of BTX-modified Na channels were studied in single cardiac cells of neonatal rats using the whole-cell patch-clamp recording technique. The properties of BTX-modified Na channels in heart are qualitatively similar to those in nerve. However, quantitative differences do exist between the modified channels of these two tissues. In the heart, the shift of the conductance-voltage curve for the modified channel was less pronounced, the maximal activation rate constant, (tau m)max, of modified channels was considerably slower, and the slow inactivation of the BTX-modified cardiac Na channels was only partially abolished. TTX blocked BTX-modified mammalian cardiac Na channels and the block decreased over the potential range of -80 to -40 mV. The apparent dissociation constant of TTX changed from 0.23 microM at -50 mV to 0.69 microM at 0 mV. No further reduction of block was observed at potentials greater than -40 mV. This is the potential range over which gating from closed to open states occurred. These results were explained by assuming that TTX has a higher affinity for closed BTX-modified channels than for open modified channels. Hence, the TTX-binding rate constants are considered to be state dependent rather than voltage dependent. This differs from the voltage dependence of TTX block reported for BTX-modified Na channels from membrane vesicles incorporated into lipid bilayers and from amphibian node of Ranvier.

  6. A density-dependent effective interaction for relativistic Hartree-Fock calculations

    International Nuclear Information System (INIS)

    Marcos, S.; Mathiot, J.F.; Lopez-Quelle, M.; Niembro, R.; Bernardos, P.

    1996-01-01

    We present a general method to derive density-dependent effective interactions to be used in the relativistic Hartree-Fock approximation. In the non-relativistic limit (i.e. at low density), this method is identical to the usual variational ansatz with a two-body correlation function whose range is used as a variational parameter. At normal nuclear matter density, it provides a useful prescription to fit relativistic Brueckner-Hartree-Fock calculations. It provides in particular a physical way to deal with the zero-range pieces of π and ρ interactions in the medium. We apply our method to infinite symmetric nuclear matter. This effective interaction is also particularly well suited for calculations in finite nuclei. (orig.)

  7. Warm unstable asymmetric nuclear matter: Critical properties and the density dependence of the symmetry energy

    Science.gov (United States)

    Alam, N.; Pais, H.; Providência, C.; Agrawal, B. K.

    2017-05-01

    The spinodal instabilities in hot asymmetric nuclear matter and some important critical parameters derived thereof are studied by using six different families of relativistic mean-field models. The slopes of the symmetry energy coefficient vary over a wide range within each family. The critical densities and proton fractions are more sensitive to the symmetry energy slope parameter at temperatures much below its critical value (Tc˜14 -16 MeV ). The spread in the critical proton fraction at a given symmetry energy slope parameter is noticeably larger near Tc, indicating that the equation of state of warm asymmetric nuclear matter at subsaturation densities is not sufficiently constrained. The distillation effects are sensitive to the density dependence of the symmetry energy at low temperatures which tend to wash out with increasing temperature.

  8. Two-component hybrid time-dependent density functional theory within the Tamm-Dancoff approximation

    Energy Technology Data Exchange (ETDEWEB)

    Kühn, Michael [Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe (Germany); Weigend, Florian, E-mail: florian.weigend@kit.edu [Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe (Germany); Institut für Nanotechnologie, Karlsruher Institut für Technologie, Postfach 3640, 76021 Karlsruhe (Germany)

    2015-01-21

    We report the implementation of a two-component variant of time-dependent density functional theory (TDDFT) for hybrid functionals that accounts for spin-orbit effects within the Tamm-Dancoff approximation (TDA) for closed-shell systems. The influence of the admixture of Hartree-Fock exchange on excitation energies is investigated for several atoms and diatomic molecules by comparison to numbers for pure density functionals obtained previously [M. Kühn and F. Weigend, J. Chem. Theory Comput. 9, 5341 (2013)]. It is further related to changes upon switching to the local density approximation or using the full TDDFT formalism instead of TDA. Efficiency is demonstrated for a comparably large system, Ir(ppy){sub 3} (61 atoms, 1501 basis functions, lowest 10 excited states), which is a prototype molecule for organic light-emitting diodes, due to its “spin-forbidden” triplet-singlet transition.

  9. Dependence of Cardiac 11C-meta-Hydroxyephedrine Retention on Norepinephrine Transporter Density

    Science.gov (United States)

    Raffel, David M.; Chen, Wei; Sherman, Phillip S.; Gildersleeve, David L.; Jung, Yong-Woon

    2006-01-01

    The norepinephrine analog 11C-meta-hydroxyephedrine (HED) is used with PET to map the regional distribution of cardiac sympathetic neurons. HED is rapidly transported into sympathetic neurons by the norepinephrine transporter (NET) and stored in vesicles. Although much is known about the neuronal mechanisms of HED uptake and retention, there is little information about the functional relationship between HED retention and cardiac sympathetic nerve density. The goal of this study was to characterize the dependence of HED retention on nerve density in rats with graded levels of cardiac denervation induced chemically with the neurotoxin 6-hydroxydopamine (6-OHDA). Methods Thirty male Sprague–Dawley rats were divided into 6 groups, and each group was administered a different dose of 6-OHDA: 0 (controls), 7, 11, 15, 22, and 100 mg/kg intraperitoneally. One day after 6-OHDA injection, HED (3.7–8.3 MBq) was injected intravenously into each animal and HED concentrations in heart and blood at 30 min after injection were determined. Heart tissues were frozen and later processed by tissue homogenization and differential centrifugation into a membrane preparation for in vitro measurement of cardiac NET density. A saturation binding assay using 3H-mazindol as the radioligand was used to measure NET density (maximum number of binding sites [Bmax], fmol/mg protein) for each heart. Results In control animals, NET Bmax was 388 ± 23 fmol/mg protein and HED heart uptake (HU) at 30 min was 2.89% ± 0.35 %ID/g (%ID/g is percentage injected dose per gram tissue). The highest 6-OHDA dose of 100 mg/kg caused severe cardiac denervation, decreasing both NET Bmax and HED HU to 8% of their control values. Comparing values for all doses of 6-OHDA, HED retention had a strong linear correlation with NET density: HU = 0.0077Bmax − 0.028, r2 = 0.95. Conclusion HED retention is linearly dependent on NET density in rat hearts that have been chemically denervated with 6-OHDA, suggesting that

  10. Spatially heterogeneous dynamics investigated via a time-dependent four-point density correlation function

    DEFF Research Database (Denmark)

    Lacevic, N.; Starr, F. W.; Schrøder, Thomas

    2003-01-01

    Relaxation in supercooled liquids above their glass transition and below the onset temperature of "slow" dynamics involves the correlated motion of neighboring particles. This correlated motion results in the appearance of spatially heterogeneous dynamics or "dynamical heterogeneity." Traditional...... two-point time-dependent density correlation functions, while providing information about the transient "caging" of particles on cooling, are unable to provide sufficiently detailed information about correlated motion and dynamical heterogeneity. Here, we study a four-point, time-dependent density......-q behavior of S4(q,t) provides an estimate of the range of correlated particle motion. We find that xi4(t) has a maximum as a function of time t, and that the value of the maximum of xi4(t) increases steadily from less than one particle diameter to a value exceeding nine particle diameters in the temperature...

  11. Remarks on time-dependent [current]-density functional theory for open quantum systems.

    Science.gov (United States)

    Yuen-Zhou, Joel; Aspuru-Guzik, Alán

    2013-08-14

    Time-dependent [current]-density functional theory for open quantum systems (OQS) has emerged as a formalism that can incorporate dissipative effects in the dynamics of many-body quantum systems. Here, we review and clarify some formal aspects of these theories that have been recently questioned in the literature. In particular, we provide theoretical support for the following conclusions: (1) contrary to what we and others had stated before, within the master equation framework, there is in fact a one-to-one mapping between vector potentials and current densities for fixed initial state, particle-particle interaction, and memory kernel; (2) regardless of the first conclusion, all of our recently suggested Kohn-Sham (KS) schemes to reproduce the current and particle densities of the original OQS, and in particular, the use of a KS closed driven system, remains formally valid; (3) the Lindblad master equation maintains the positivity of the density matrix regardless of the time-dependence of the Hamiltonian or the dissipation operators; (4) within the stochastic Schrödinger equation picture, a one-to-one mapping from stochastic vector potential to stochastic current density for individual trajectories has not been proven so far, except in the case where the vector potential is the same for every member of the ensemble, in which case, it reduces to the Lindblad master equation picture; (5) master equations may violate certain desired properties of the density matrix, such as positivity, but they remain as one of the most useful constructs to study OQS when the environment is not easily incorporated explicitly in the calculation. The conclusions support our previous work as formally rigorous, offer new insights into it, and provide a common ground to discuss related theories.

  12. Dependence of critical current density on crystalline direction in thin YBCO films

    DEFF Research Database (Denmark)

    Paturi, P.; Peurla, M.; Raittila, J.

    2005-01-01

    The dependence of critical current density (J(c)) on the angle between the current direction and the (100) direction in the ab-plane of thin YBCO films deposited on (001)-SrTiO3 from natiocrystalline and microcrystalline targets is studied using magneto-optical microscopy. In the films made from...... the nanocrystalline target it is found that J(c) does not depend on the angle whereas J(c) decreases with increasing angle in the films made from the microcrystalline target. The films were characterized by detailed X-ray diffraction measurements. The findings are explained in terms of a network of planar defects...

  13. Size dependence of the contact angle of a nanodrop in a nanocavity: Density functional theory considerations

    Science.gov (United States)

    Berim, Gersh O.; Ruckenstein, Eli

    2011-02-01

    The dependence of the contact angles of nanodrops of Lennard-Jones type fluids in nanocavities on their sizes are calculated using a nonlocal density functional theory in a canonical ensemble. Cavities of various radii and depths, various temperatures, as well as various values of the energy parameter of the fluid-solid interactions were considered. It is argued that this dependence might affect strongly, for instance, the rate of heterogeneous nucleation on rough surfaces, which is usually calculated under the assumption of constant contact angle.

  14. Parton densities in quantum chromodynamics. Gauge invariance, path-dependence, and Wilson lines

    Energy Technology Data Exchange (ETDEWEB)

    Cherednikov, Igor O. [Antwerpen Univ. (Belgium). Dept. Fysica; Veken, Frederik F. van der [CERN, Geneva (Switzerland)

    2017-05-01

    The purpose of this book is to give a systematic pedagogical exposition of the quantitative analysis of Wilson lines and gauge-invariant correlation functions in quantum chromodynamics. Using techniques from the previous volume (Wilson Lines in Quantum Field Theory, 2014), an ab initio methodology is developed and practical tools for its implementation are presented. Emphasis is put on the implications of gauge invariance and path-dependence properties of transverse-momentum dependent parton density functions. The latter are associated with the QCD factorization approach to semi-inclusive hadronic processes, studied at currently operating and planned experimental facilities.

  15. Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations.

    Science.gov (United States)

    Egidi, Franco; Sun, Shichao; Goings, Joshua J; Scalmani, Giovanni; Frisch, Michael J; Li, Xiaosong

    2017-06-13

    We present a linear response formalism for the description of the electronic excitations of a noncollinear reference defined via Kohn-Sham spin density functional methods. A set of auxiliary variables, defined using the density and noncollinear magnetization density vector, allows the generalization of spin density functional kernels commonly used in collinear DFT to noncollinear cases, including local density, GGA, meta-GGA and hybrid functionals. Working equations and derivations of functional second derivatives with respect to the noncollinear density, required in the linear response noncollinear TDDFT formalism, are presented in this work. This formalism takes all components of the spin magnetization into account independent of the type of reference state (open or closed shell). As a result, the method introduced here is able to afford a nonzero local xc torque on the spin magnetization while still satisfying the zero-torque theorem globally. The formalism is applied to a few test cases using the variational exact-two-component reference including spin-orbit coupling to illustrate the capabilities of the method.

  16. Maxwell Equation Violation by Density Dependent Magnetic Fields in Neutron Stars

    Science.gov (United States)

    Alloy, Marcelo D.; Menezes, Débora P.

    We show that the widely used density dependent magnetic field prescriptions, necessary to account for the variation of the field intensity from the crust to the core of neutron stars violate one of the Maxwell equations. We estimate how strong the violation is when different equations of state are used and check for which cases the pathological problem can be cured. We then propose a simple solution that allows for the usual prescriptions to be used without violating a fundamental equation of physics.

  17. Dependence of capacitance of metal-molten salt interface on local density profiles near electrode

    International Nuclear Information System (INIS)

    Ballone, P.; Pastore, G.; Tosi, M.P.; Painter, K.R.; Grout, P.J.; March, N.H.

    1983-09-01

    The mean spherical approximation applied to a metal-molten salt interface is generalized to take further account of the local density profiles near the electrode. The temperature dependence of the differential capacitance is shown to arise, in large measure from such local structure. However, the hard wall assumption for the electrode is retained and this must be kept in mind in comparing our model results with experiment. (author)

  18. Optical properties of Al nanostructures from time dependent density functional theory

    KAUST Repository

    Mokkath, Junais Habeeb

    2016-04-05

    The optical properties of Al nanostructures are investigated by means of time dependent density functional theory, considering chains of varying length and ladders/stripes of varying aspect ratio. The absorption spectra show redshifting for increasing length and aspect ratio. For the chains the absorption is dominated by HOMO → LUMO transitions, whereas ladders and stripes reveal more complex spectra of plasmonic nature above a specific aspect ratio.

  19. An investigation on the bone density of patients with non-insulin-dependent diabetes mellitus

    International Nuclear Information System (INIS)

    Guo Yan; Huang Zhaomin; Meng Quanfei; Da Rengrong; Zhang Suidong; Weng Jianping

    1999-01-01

    Objective: To investigate the morbidity and pattern of osteoporosis in the patients with non-insulin-dependent diabetes mellitus (NIDDM). Methods: Bone density of lumbar vertebra, hip and whole body were measured in 48 patients with NIDDM and in 35 health people aged 30-35 years. All the patients were diagnosed by the standards introduced by the WHO committee in 1985. Outcome were measured by using t text, analysis of variance and coefficient of multiple correlation. Results: Bone density decreased in all the 48 patients with NIDDM, in which 25 (52.1%) patients were diagnosed as osteoporosis. In the patients with NIDDM and osteoporosis, there was a higher rate of the decrease of the bone density of hip (14.1% in male and 15.6% in female respectively) than that of lumbar vertebra. Conclusions: There is a higher morbidity of osteoporosis in the patients with NIDDM. The loss of the bone density might start at the hip. The bone mineral content of whole body lose markedly. And the longer the NIDDM and the menopause exist, the more obvious the decrease of the bone density is. The mechanism of the phenomena is considered as a result of not only the increased loss of calcium and absorption of the bone tissue induced by the secondary hyperparathyroidism, but also the decreased level of the serum insulin-like growth factor, which inhibits the bone formation

  20. Experimental examination of intraspecific density-dependent competition during the breeding period in monarch butterflies (Danaus plexippus.

    Directory of Open Access Journals (Sweden)

    D T Tyler Flockhart

    Full Text Available A central goal of population ecology is to identify the factors that regulate population growth. Monarch butterflies (Danaus plexippus in eastern North America re-colonize the breeding range over several generations that result in population densities that vary across space and time during the breeding season. We used laboratory experiments to measure the strength of density-dependent intraspecific competition on egg laying rate and larval survival and then applied our results to density estimates of wild monarch populations to model the strength of density dependence during the breeding season. Egg laying rates did not change with density but larvae at high densities were smaller, had lower survival, and weighed less as adults compared to lower densities. Using mean larval densities from field surveys resulted in conservative estimates of density-dependent population reduction that varied between breeding regions and different phases of the breeding season. Our results suggest the highest levels of population reduction due to density-dependent intraspecific competition occur early in the breeding season in the southern portion of the breeding range. However, we also found that the strength of density dependence could be almost five times higher depending on how many life-stages were used as part of field estimates. Our study is the first to link experimental results of a density-dependent reduction in vital rates to observed monarch densities in the wild and show that the effects of density dependent competition in monarchs varies across space and time, providing valuable information for developing robust, year-round population models in this migratory organism.

  1. Experimental examination of intraspecific density-dependent competition during the breeding period in monarch butterflies (Danaus plexippus).

    Science.gov (United States)

    Flockhart, D T Tyler; Martin, Tara G; Norris, D Ryan

    2012-01-01

    A central goal of population ecology is to identify the factors that regulate population growth. Monarch butterflies (Danaus plexippus) in eastern North America re-colonize the breeding range over several generations that result in population densities that vary across space and time during the breeding season. We used laboratory experiments to measure the strength of density-dependent intraspecific competition on egg laying rate and larval survival and then applied our results to density estimates of wild monarch populations to model the strength of density dependence during the breeding season. Egg laying rates did not change with density but larvae at high densities were smaller, had lower survival, and weighed less as adults compared to lower densities. Using mean larval densities from field surveys resulted in conservative estimates of density-dependent population reduction that varied between breeding regions and different phases of the breeding season. Our results suggest the highest levels of population reduction due to density-dependent intraspecific competition occur early in the breeding season in the southern portion of the breeding range. However, we also found that the strength of density dependence could be almost five times higher depending on how many life-stages were used as part of field estimates. Our study is the first to link experimental results of a density-dependent reduction in vital rates to observed monarch densities in the wild and show that the effects of density dependent competition in monarchs varies across space and time, providing valuable information for developing robust, year-round population models in this migratory organism.

  2. A viscoplastic model including anisotropic damage for the time dependent behaviour of rock

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    Pellet, F.; Hajdu, A.; Deleruyelle, F.; Besnus, F.

    2005-08-01

    This paper presents a new constitutive model for the time dependent mechanical behaviour of rock which takes into account both viscoplastic behaviour and evolution of damage with respect to time. This model is built by associating a viscoplastic constitutive law to the damage theory. The main characteristics of this model are the account of a viscoplastic volumetric strain (i.e. contractancy and dilatancy) as well as the anisotropy of damage. The latter is described by a second rank tensor. Using this model, it is possible to predict delayed rupture by determining time to failure, in creep tests for example. The identification of the model parameters is based on experiments such as creep tests, relaxation tests and quasi-static tests. The physical meaning of these parameters is discussed and comparisons with lab tests are presented. The ability of the model to reproduce the delayed failure observed in tertiary creep is demonstrated as well as the sensitivity of the mechanical response to the rate of loading. The model could be used to simulate the evolution of the excavated damage zone around underground openings.

  3. Temperature-dependent conformational change of PNIPAM grafted chains at high surface density in water.

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    Satija, Sushil K. (National Institute of Standards and Technology, Gaithersburg, MD); Mendez, Sergio (University of New Mexico, Albuquerque, NM); Balamurugan, Sreelatha S. (University of New Mexico, Albuquerque, NM); Balamurugan, Subramanian (University of New Mexico, Albuquerque, NM); Kent, Michael Stuart; Yim, Hyun; Lopez, Gabriel P. (University of New Mexico, Albuquerque, NM)

    2003-07-01

    1500 {angstrom}. More recently, Balamurugan et al. used surface plasmon resonance (SPR) to probe conformational changes in a PNIPAM brush grafted onto a gold layer by atom transfer radical polymerization (ATRP). For a sample with a dry film thickness of 517 {angstrom}, the SPR measurements indicated a significant contraction (extension of the layer with increasing/decreasing) temperature through the transition. Quantification of the change in profile characteristics was not reported, but it was noted that the change in the SPR signal occurred over a much broader range of temperature (15-35 C) than is typical of the transition for free chains in bulk solution. No systematic study of detailed PNIPAM chain conformations has yet been reported as a function of the two critical brush parameters, the surface density and molecular weight. A recent theoretical analysis by Baulin and Halperin has identified the surface density as a critical parameter demarcating different regimes of behavior. This arises from the concentration dependence of the Flory {chi} parameter as obtained from a recent phase behavior study of free chains in solution. Little attention has been paid to the surface density in previous experimental studies of grafted PNIPAM chains. We have begun a systematic study of the temperature-dependent conformational changes of PNIPAM grafted chains in water as a function of surface density and molecular weight using neutron reflection (NR). In previous work, we investigated the conformational changes of PNIPAM chains tethered to silicon oxide using two methods. The first was the 'grafting from' method in which N-isopropylacrylamide monomers were polymerized from the silicon surface with a chain transfer, free-radical technique. In the second method, preformed PNIPAM chains with carboxylic acid end groups associated with terminal hydroxyl groups of a mixed self-assembling monolayer. Detailed concentration profiles of the PNIPAM brushes were determined in D

  4. Population density-dependent hair cortisol concentrations in rhesus monkeys (Macaca mulatta).

    Science.gov (United States)

    Dettmer, A M; Novak, M A; Meyer, J S; Suomi, S J

    2014-04-01

    Population density is known to influence acute measures of hypothalamic-pituitary-adrenal (HPA) axis activity in a variety of species, including fish, deer, birds, and humans. However, the effects of population density on levels of chronic stress are unknown. Given the fact that exposure to chronically elevated levels of circulating glucocorticoids results in a host of health disparities in animals and humans alike, it is important to understand how population density may impact chronic stress. We assessed hair cortisol concentrations (HCCs), which are reliable indicators of chronic HPA axis activity, in rhesus monkeys (Macaca mulatta) to determine the influence of population density on these values. In Experiment 1, we compared HCCs of monkeys living in high-density (HD; 1 monkey/0.87m(2)) and low-density (LD; 1 monkey/63.37m(2)) environments (N=236 hair samples) and found that HD monkeys exhibited higher hair cortisol across all age categories (infant, juvenile, young adult, adult, and aged) except infancy and aged (F(5)=4.240, p=0.001), for which differences were nearly significant. HD monkeys also received more severe fight wounds than LD monkeys (χ(2)=26.053, ppopulation levels across 5 years in the adult LD monkeys (N=155 hair samples) and found that increased population density was significantly positively correlated with HCCs in this semi-naturalistic population (r(s)=0.975, p=0.005). These are the first findings to demonstrate that increased population density is associated with increased chronic, endogenous glucocorticoid exposure in a nonhuman primate species. We discuss the implications of these findings with respect to laboratory research, population ecology, and human epidemiology. Published by Elsevier Ltd.

  5. Stocking density affects the growth performance of broilers in a sex-dependent fashion.

    Science.gov (United States)

    Zuowei, S; Yan, L; Yuan, L; Jiao, H; Song, Z; Guo, Y; Lin, H

    2011-07-01

    The effects of stocking density, sex, and dietary ME concentration on live performance, footpad burns, and leg weakness of broilers were investigated. A total of 876 male and 1,020 female 1-d-old chicks were placed in 24 pens to simulate final stocking density treatments of 26 kg (LSD; 10 males or 12 females/m(2)) and 42 kg (HSD; 16 males or 18 females/m(2)) of BW/m(2) floor space. Two series of experimental diets with a 150 kcal/kg difference in ME concentration (2,800, 2,900, and 3,000 or 2,950, 3,050, and 3,150 kcal of ME/kg) were compared in a 3-phase feeding program. The HSD treatment significantly decreased BW gain and feed conversion ratio (FCR). The HSD chickens consumed less feed by 35 d of age; thereafter, the reverse was true. Male chickens had significantly higher feed intake (FI), BW gain, and FCR compared with females. A significant interaction was found of stocking density and age for FI, BW gain, and FCR. Compared with LSD treatment, HSD broilers had a higher FI and a lower FCR from 36 to 42 d of age. Stocking density, sex, and age had a significant interaction for BW gain and FCR. Female broilers had worse BW gain and FCR when stocked at high density from 36 to 42 d of age. Stocking density had no significant influence on breast, thigh, or abdominal fat yield. Female broilers had significantly higher breast yield and abdominal fat. Male broilers and HSD treatment had high footpad burn and gait scores. A low ME diet increased footpad burn score but had no effect on gait score. The result indicated that stocking density had a more severe effect on the growth of male broilers before 35 d of age. Female broilers need more space than males at similar BW per square meter near marketing age. The incidence and severity of leg weakness are associated with sex, diet, and stocking density. This result suggests that the deteriorated effect of high stocking density is sex and age dependent.

  6. Density-dependent and density-independent mortality of the western corn rootworm: impact on dose calculations of rootworm-resistant Bt corn.

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    Hibbard, Bruce E; Meihls, Lisa N; Ellersieck, Mark R; Onstad, David W

    2010-02-01

    The percentage of viable eggs of the western corn rootworm, Diabrotica virgifera virgifera LeConte, which survived to the adult stage was evaluated for the effect of egg density in 2005 and 2007 in central Missouri. In 2005, each plot was 2.44 by 3.05 m and contained 64 maize (corn), Zea mays L., plants. In 2007, plots were 3.05 by 3.05 m and again contained 64 corn plants. Seven egg densities (2,400, 1,200, 600, 300, 100, 50, and 25 viable eggs per 30.5 cm) were evaluated with four to six replications in each year in a completely randomized design. In 2007 only, an additional row was infested near each plot to evaluate plant damage. In both years, there was no correlation of infestation level and percentage of emergence between infestation levels of 25-600 viable eggs per 30.5 cm, indicating that density-dependent mortality did not occur at these egg densities. In 2005, 8.04% of the viable eggs established on a corn plant and produced an adult at these lower infestation rates. In 2007, this value was 2.9%. Regardless of egg density, approximately 92-97% failed to establish and produce adults (density-independent mortality). In 2005 and in the combined analysis, as viable egg densities increased from 600 to 2400 per 30.5 cm there was a significant decrease in percentage of emergence. In a broken line analysis of the 2005 data, the point where density-dependent mortality began in the combined analysis was 851 eggs per 30.5 cm with a 95% confidence interval from 678 to 1024. That year density-dependent mortality was important at high infestations and killed 54.4% of those larvae that successfully established on a plant at the highest egg density. However, little or no density-dependent mortality occurred at infestation levels corn rootworm.

  7. Differential tolerance to direct and indirect density-dependent costs of viral infection in Arabidopsis thaliana.

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    Pagán, Israel; Alonso-Blanco, Carlos; García-Arenal, Fernando

    2009-07-01

    Population density and costs of parasite infection may condition the capacity of organisms to grow, survive and reproduce, i.e. their competitive ability. In host-parasite systems there are different competitive interactions: among uninfected hosts, among infected hosts, and between uninfected and infected hosts. Consequently, parasite infection results in a direct cost, due to parasitism itself, and in an indirect cost, due to modification of the competitive ability of the infected host. Theory predicts that host fitness reduction will be higher under the combined effects of costs of parasitism and competition than under each factor separately. However, experimental support for this prediction is scarce, and derives mostly from animal-parasite systems. We have analysed the interaction between parasite infection and plant density using the plant-parasite system of Arabidopsis thaliana and the generalist virus Cucumber mosaic virus (CMV). Plants of three wild genotypes grown at different densities were infected by CMV at various prevalences, and the effects of infection on plant growth and reproduction were quantified. Results demonstrate that the combined effects of host density and parasite infection may result either in a reduction or in an increase of the competitive ability of the host. The two genotypes investing a higher proportion of resources to reproduction showed tolerance to the direct cost of infection, while the genotype investing a higher proportion of resources to growth showed tolerance to the indirect cost of infection. Our findings show that the outcome of the interaction between host density and parasitism depends on the host genotype, which determines the plasticity of life-history traits and consequently, the host capacity to develop different tolerance mechanisms to the direct or indirect costs of parasitism. These results indicate the high relevance of host density and parasitism in determining the competitive ability of a plant, and stress

  8. Differential tolerance to direct and indirect density-dependent costs of viral infection in Arabidopsis thaliana.

    Directory of Open Access Journals (Sweden)

    Israel Pagán

    2009-07-01

    Full Text Available Population density and costs of parasite infection may condition the capacity of organisms to grow, survive and reproduce, i.e. their competitive ability. In host-parasite systems there are different competitive interactions: among uninfected hosts, among infected hosts, and between uninfected and infected hosts. Consequently, parasite infection results in a direct cost, due to parasitism itself, and in an indirect cost, due to modification of the competitive ability of the infected host. Theory predicts that host fitness reduction will be higher under the combined effects of costs of parasitism and competition than under each factor separately. However, experimental support for this prediction is scarce, and derives mostly from animal-parasite systems. We have analysed the interaction between parasite infection and plant density using the plant-parasite system of Arabidopsis thaliana and the generalist virus Cucumber mosaic virus (CMV. Plants of three wild genotypes grown at different densities were infected by CMV at various prevalences, and the effects of infection on plant growth and reproduction were quantified. Results demonstrate that the combined effects of host density and parasite infection may result either in a reduction or in an increase of the competitive ability of the host. The two genotypes investing a higher proportion of resources to reproduction showed tolerance to the direct cost of infection, while the genotype investing a higher proportion of resources to growth showed tolerance to the indirect cost of infection. Our findings show that the outcome of the interaction between host density and parasitism depends on the host genotype, which determines the plasticity of life-history traits and consequently, the host capacity to develop different tolerance mechanisms to the direct or indirect costs of parasitism. These results indicate the high relevance of host density and parasitism in determining the competitive ability of a

  9. Density-dependent reduction and induction of milkweed cardenolides by a sucking insect herbivore.

    Science.gov (United States)

    Martel, John W; Malcolm, Stephen B

    2004-03-01

    The effect of aphid population size on host-plant chemical defense expression and the effect of plant defense on aphid population dynamics were investigated in a milkweed-specialist herbivore system. Density effects of the aposematic oleander aphid, Aphis nerii, on cardenolide expression were measured in two milkweed species, Asclepias curassavica and A. incarnata. These plants vary in constitutive chemical investment with high mean cardenolide concentration in A. curassavica and low to zero in A. incarnata. The second objective was to determine whether cardenolide expression in these two host plants impacts mean A. nerii colony biomass (mg) and density. Cardenolide concentration (microgram/g) of A. curassavica in both aphid-treated leaves and opposite, herbivore-free leaves decreased initially in comparison with aphid-free controls, and then increased significantly with A. nerii density. Thus, A. curassavica responds to aphid herbivory initially with density-dependent phytochemical reduction, followed by induction of cardenolides to concentrations above aphid-free controls. In addition, mean cardenolide concentration of aphid-treated leaves was significantly higher than that of opposite, herbivore-free leaves. Therefore, A. curassavica induction is strongest in herbivore-damage tissue. Conversely, A. incarnata exhibited no such chemical response to aphid herbivory. Furthermore, neither host plant responded chemically to herbivore feeding duration time (days) or to the interaction between herbivore initial density and feeding duration time. There were also no significant differences in mean colony biomass or population density of A. nerii reared on high cardenolide (A. curassavica) and low cardenolide (A. incarnata) hosts.

  10. Quantum electrodynamical time-dependent density functional theory for many-electron systems on a lattice

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    Farzanehpour, Mehdi; Tokatly, Ilya; Nano-Bio Spectroscopy Group; ETSF Scientific Development Centre Team

    2015-03-01

    We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic mode, which is equivalent to the single mode spin-boson model or the quantum Rabi model. For this system we prove that the electron-photon wave function is a unique functional of the electronic density and the expectation value of the photonic coordinate, provided the initial state and the density satisfy a set of well defined conditions. Then we generalize the formalism to many interacting electrons on a lattice coupled to multiple photonic modes and prove the general mapping theorem. We also show that for a system evolving from the ground state of a lattice Hamiltonian any density with a continuous second time derivative is locally v-representable. Spanish Ministry of Economy and Competitiveness (Grant No. FIS2013-46159-C3-1-P), Grupos Consolidados UPV/EHU del Gobierno Vasco (Grant No. IT578-13), COST Actions CM1204 (XLIC) and MP1306 (EUSpec).

  11. Synthesizing mechanisms of density dependence in reef fishes: behavior, habitat configuration, and observational scale.

    Science.gov (United States)

    White, J Wilson; Samhouri, Jameal F; Stier, Adrian C; Wormald, Clare L; Hamilton, Scott L; Sandin, Stuart A

    2010-07-01

    Coral and rocky reef fish populations are widely used as model systems for the experimental exploration of density-dependent vital rates, but patterns of density-dependent mortality in these systems are not yet fully understood. In particular, the paradigm for strong, directly density-dependent (DDD) postsettlement mortality stands in contrast to recent evidence for inversely density-dependent (IDD) mortality. We review the processes responsible for DDD and IDD per capita mortality in reef fishes, noting that the pattern observed depends on predator and prey behavior, the spatial configuration of the reef habitat, and the spatial and temporal scales of observation. Specifically, predators tend to produce DDD prey mortality at their characteristic spatial scale of foraging, but prey mortality is IDD at smaller spatial scales due to attack-abatement effects (e.g., risk dilution). As a result, DDD mortality may be more common than IDD mortality on patch reefs, which tend to constrain predator foraging to the same scale as prey aggregation, eliminating attack-abatement effects. Additionally, adjacent groups of prey on continuous reefs may share a subset of refuges, increasing per capita refuge availability and relaxing DDD mortality relative to prey on patch reefs, where the patch edge could prevent such refuge sharing. These hypotheses lead to a synthetic framework to predict expected mortality patterns for a variety of scenarios. For nonsocial, nonaggregating species and species that aggregate in order to take advantage of spatially clumped refuges, IDD mortality is possible but likely superseded by DDD refuge competition, especially on patch reefs. By contrast, for species that aggregate socially, mortality should be IDD at the scale of individual aggregations but DDD at larger scales. The results of nearly all prior reef fish studies fit within this framework, although additional work is needed to test many of the predicted outcomes. This synthesis reconciles some

  12. Natural excitation orbitals from linear response theories: Time-dependent density functional theory, time-dependent Hartree-Fock, and time-dependent natural orbital functional theory.

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    van Meer, R; Gritsenko, O V; Baerends, E J

    2017-01-28

    Straightforward interpretation of excitations is possible if they can be described as simple single orbital-to-orbital (or double, etc.) transitions. In linear response time-dependent density functional theory (LR-TDDFT), the (ground state) Kohn-Sham orbitals prove to be such an orbital basis. In contrast, in a basis of natural orbitals (NOs) or Hartree-Fock orbitals, excitations often employ many orbitals and are accordingly hard to characterize. We demonstrate that it is possible in these cases to transform to natural excitation orbitals (NEOs) which resemble very closely the KS orbitals and afford the same simple description of excitations. The desired transformation has been obtained by diagonalization of a submatrix in the equations of linear response time-dependent 1-particle reduced density matrix functional theory (LR-TDDMFT) for the NO transformation, and that of a submatrix in the linear response time-dependent Hartree-Fock (LR-TDHF) equations for the transformation of HF orbitals. The corresponding submatrix is already diagonal in the KS basis in the LR-TDDFT equations. While the orbital shapes of the NEOs afford the characterization of the excitations as (mostly) simple orbital-to-orbital transitions, the orbital energies provide a fair estimate of excitation energies.

  13. Time-dependent current-density functional theory for generalized open quantum systems.

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    Yuen-Zhou, Joel; Rodríguez-Rosario, César; Aspuru-Guzik, Alán

    2009-06-14

    In this article, we prove the one-to-one correspondence between vector potentials and particle and current densities in the context of master equations with arbitrary memory kernels, therefore extending time-dependent current-density functional theory (TD-CDFT) to the domain of generalized many-body open quantum systems (OQS). We also analyse the issue of A-representability for the Kohn-Sham (KS) scheme proposed by D'Agosta and Di Ventra for Markovian OQS [Phys. Rev. Lett. 2007, 98, 226403] and discuss its domain of validity. We suggest ways to expand their scheme, but also propose a novel KS scheme where the auxiliary system is both closed and non-interacting. This scheme is tested numerically with a model system, and several considerations for the future development of functionals are indicated. Our results formalize the possibility of practising TD-CDFT in OQS, hence expanding the applicability of the theory to non-Hamiltonian evolutions.

  14. Reformulating time-dependent density functional theory with non-orthogonal localized molecular orbitals.

    Science.gov (United States)

    Cui, Ganglong; Fang, Weihai; Yang, Weitao

    2010-01-14

    Time-dependent density functional theory (TDDFT) has broad application in the study of electronic response, excitation and transport. To extend such application to large and complex systems, we develop a reformulation of TDDFT equations in terms of non-orthogonal localized molecular orbitals (NOLMOs). NOLMO is the most localized representation of electronic degrees of freedom and has been used in ground state calculations. In atomic orbital (AO) representation, the sparsity of NOLMO is transferred to the coefficient matrix of molecular orbitals (MOs). Its novel use in TDDFT here leads to a very simple form of time propagation equations which can be solved with linear-scaling effort. We have tested the method for several long-chain saturated and conjugated molecular systems within the self-consistent charge density-functional tight-binding method (SCC-DFTB) and demonstrated its accuracy. This opens up pathways for TDDFT applications to large bio- and nano-systems.

  15. Bone mineral density in patients with noninsulin-dependent diabetes mellitus by dual photon absorptiometry

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    Kao, C.H.; Tsou, C.T.; Chen, C.C.; Wang, S.J. (Taichung Veterans General Hospital, Taiwan (China))

    1993-05-01

    Bone mineral density (BMD) in 38 male patients with noninsulin-dependent diabetes mellitus (NIDDM) was measured by dual photon absorptiometry (DPA) using a M and SE Osteo Tech 300 scanner. The BMD of the second to fourth lumbar vertebrae was measured and the mean density was presented as g cm[sup -2]. The patients were distinguished according to the following three criteria: (1) blood sugar control was good or poor; (2) the duration of diabetes was long or short; (3) renal function was evaluated by effective renal plasma flow (ERPF) as good or poor. The results showed about half the cases of NIDDM had lower BMD. The patients with poor blood sugar control, longer disease duration and poor renal function had lower BMD. However, the difference between any two groups distinguished by the three criteria is not significant. We think that the causes of osteoporosis in patients with NIDDM may not be explained by only a single factor. (author).

  16. Bone mineral density in patients with noninsulin-dependent diabetes mellitus by dual photon absorptiometry

    International Nuclear Information System (INIS)

    Kao, C.H.; Tsou, C.T.; Chen, C.C.; Wang, S.J.

    1993-01-01

    Bone mineral density (BMD) in 38 male patients with noninsulin-dependent diabetes mellitus (NIDDM) was measured by dual photon absorptiometry (DPA) using a M and SE Osteo Tech 300 scanner. The BMD of the second to fourth lumbar vertebrae was measured and the mean density was presented as g cm -2 . The patients were distinguished according to the following three criteria: (1) blood sugar control was good or poor; (2) the duration of diabetes was long or short; (3) renal function was evaluated by effective renal plasma flow (ERPF) as good or poor. The results showed about half the cases of NIDDM had lower BMD. The patients with poor blood sugar control, longer disease duration and poor renal function had lower BMD. However, the difference between any two groups distinguished by the three criteria is not significant. We think that the causes of osteoporosis in patients with NIDDM may not be explained by only a single factor. (author)

  17. Oscillatory magnetism of palladium nano-film depending on its film thickness: Density functional study

    International Nuclear Information System (INIS)

    Hong, Soon Cheol; Lee, Jae Il; Wu, Ruqian

    2007-01-01

    In order to investigate the magnetism of palladium nano-films, we performed first-principles calculations employing the highly precise full-potential linerized augmented plane-wave method based on density functional theory. The magnetism is investigated as a function of the thickness of the Pd thickness within a range of 1-21 monolayers. The magnetic stability of the Pd nano-films is calculated to depend delicately on its thickness. The ferromagnetic state is calculated to be stable for only some particular thicknesses of 1, 3, 9, and 15 layers. Invoking the ferromagnetism is not due to the localization at the surface but to the high density of states (DOS) at Fermi energy at the second layer from the surface

  18. Effect of deformation and orientation on spin orbit density dependent nuclear potential

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    Mittal, Rajni; Kumar, Raj; Sharma, Manoj K.

    2017-11-01

    Role of deformation and orientation is investigated on spin-orbit density dependent part VJ of nuclear potential (VN=VP+VJ) obtained within semi-classical Thomas Fermi approach of Skyrme energy density formalism. Calculations are performed for 24-54Si+30Si reactions, with spherical target 30Si and projectiles 24-54Si having prolate and oblate shapes. The quadrupole deformation β2 is varying within range of 0.023 ≤ β2 ≤0.531 for prolate and -0.242 ≤ β2 ≤ -0.592 for oblate projectiles. The spin-orbit dependent potential gets influenced significantly with inclusion of deformation and orientation effect. The spin-orbit barrier and position gets significantly influenced by both the sign and magnitude of β2-deformation. Si-nuclei with β220. The possible role of spin-orbit potential on barrier characteristics such as barrier height, barrier curvature and on the fusion pocket is also probed. In reference to prolate and oblate systems, the angular dependence of spin-orbit potential is further studied on fusion cross-sections.

  19. Understanding spatial distributions: negative density-dependence in prey causes predators to trade-off prey quantity with quality.

    Science.gov (United States)

    Bijleveld, Allert I; MacCurdy, Robert B; Chan, Ying-Chi; Penning, Emma; Gabrielson, Rich M; Cluderay, John; Spaulding, Eric L; Dekinga, Anne; Holthuijsen, Sander; ten Horn, Job; Brugge, Maarten; van Gils, Jan A; Winkler, David W; Piersma, Theunis

    2016-04-13

    Negative density-dependence is generally studied within a single trophic level, thereby neglecting its effect on higher trophic levels. The 'functional response' couples a predator's intake rate to prey density. Most widespread is a type II functional response, where intake rate increases asymptotically with prey density; this predicts the highest predator densities at the highest prey densities. In one of the most stringent tests of this generality to date, we measured density and quality of bivalve prey (edible cockles Cerastoderma edule) across 50 km² of mudflat, and simultaneously, with a novel time-of-arrival methodology, tracked their avian predators (red knots Calidris canutus). Because of negative density-dependence in the individual quality of cockles, the predicted energy intake rates of red knots declined at high prey densities (a type IV, rather than a type II functional response). Resource-selection modelling revealed that red knots indeed selected areas of intermediate cockle densities where energy intake rates were maximized given their phenotype-specific digestive constraints (as indicated by gizzard mass). Because negative density-dependence is common, we question the current consensus and suggest that predators commonly maximize their energy intake rates at intermediate prey densities. Prey density alone may thus poorly predict intake rates, carrying capacity and spatial distributions of predators. © 2016 The Author(s).

  20. Critique of the foundations of time-dependent density-functional theory

    International Nuclear Information System (INIS)

    Schirmer, J.; Dreuw, A.

    2007-01-01

    The general expectation that, in principle, the time-dependent density-functional theory (TDDFT) is an exact formulation of the time evolution of an interacting N-electron system is critically reexamined. It is demonstrated that the previous TDDFT foundation, resting on four theorems by Runge and Gross (RG) [Phys. Rev. Lett. 52, 997 (1984)], is invalid because undefined phase factors corrupt the RG action integral functionals. Our finding confirms much of a previous analysis by van Leeuwen [Int. J. Mod. Phys. B 15, 1969 (2001)]. To analyze the RG theorems and other aspects of TDDFT, an utmost simplification of the Kohn-Sham (KS) concept has been introduced, in which the ground-state density is obtained from a single KS equation for one spatial (spinless) orbital. The time-dependent (TD) form of this radical Kohn-Sham (rKS) scheme, which has the same validity status as the ordinary KS version, has proved to be a valuable tool for analysis. The rKS concept is used to clarify also the alternative nonvariational formulation of TD KS theory. We argue that it is just a formal theory, allowing one to reproduce but not predict the time development of the exact density of the interacting N-electron system. Besides the issue of the formal exactness of TDDFT, it is shown that both the static and time-dependent KS linear response equations neglect the particle-particle (p-p) and hole-hole (h-h) matrix elements of the perturbing operator. For a local (multiplicative) operator this does not lead to a loss of information due to a remarkable general property of local operators. Accordingly, no logical inconsistency arises with respect to DFT, because DFT requires any external potential to be local. For a general nonlocal operator the error resulting from the neglected matrix elements is of second order in the electronic repulsion

  1. Eco-evolutionary dynamics, density-dependent dispersal and collective behaviour: implications for salmon metapopulation robustness.

    Science.gov (United States)

    Yeakel, Justin D; Gibert, Jean P; Gross, Thilo; Westley, Peter A H; Moore, Jonathan W

    2018-05-19

    The spatial dispersal of individuals plays an important role in the dynamics of populations, and is central to metapopulation theory. Dispersal provides connections within metapopulations, promoting demographic and evolutionary rescue, but may also introduce maladapted individuals, potentially lowering the fitness of recipient populations through introgression of heritable traits. To explore this dual nature of dispersal, we modify a well-established eco-evolutionary model of two locally adapted populations and their associated mean trait values, to examine recruiting salmon populations that are connected by density-dependent dispersal, consistent with collective migratory behaviour that promotes navigation. When the strength of collective behaviour is weak such that straying is effectively constant, we show that a low level of straying is associated with the highest gains in metapopulation robustness and that high straying serves to erode robustness. Moreover, we find that as the strength of collective behaviour increases, metapopulation robustness is enhanced, but this relationship depends on the rate at which individuals stray. Specifically, strong collective behaviour increases the presence of hidden low-density basins of attraction, which may serve to trap disturbed populations, and this is exacerbated by increased habitat heterogeneity. Taken as a whole, our findings suggest that density-dependent straying and collective migratory behaviour may help metapopulations, such as in salmon, thrive in dynamic landscapes. Given the pervasive eco-evolutionary impacts of dispersal on metapopulations, these findings have important ramifications for the conservation of salmon metapopulations facing both natural and anthropogenic contemporary disturbances.This article is part of the theme issue 'Collective movement ecology'. © 2018 The Authors.

  2. Prediction of Excitation Energies for Conjugated Oligomers and Polymers from Time-Dependent Density Functional Theory

    Science.gov (United States)

    Tao, Jianmin; Tretiak, Sergei; Zhu, Jian-Xin

    2010-01-01

    With technological advances, light-emitting conjugated oligomers and polymers have become competitive candidates in the commercial market of light-emitting diodes for display and other technologies, due to the ultralow cost, light weight, and flexibility. Prediction of excitation energies of these systems plays a crucial role in the understanding of their optical properties and device design. In this review article, we discuss the calculation of excitation energies with time-dependent density functional theory, which is one of the most successful methods in the investigation of the dynamical response of molecular systems to external perturbation, owing to its high computational efficiency.

  3. Redshift space correlations and scale-dependent stochastic biasing of density peaks

    Science.gov (United States)

    Desjacques, Vincent; Sheth, Ravi K.

    2010-01-01

    We calculate the redshift space correlation function and the power spectrum of density peaks of a Gaussian random field. Our derivation, which is valid on linear scales k≲0.1hMpc-1, is based on the peak biasing relation given by Desjacques [Phys. Rev. DPRVDAQ1550-7998, 78, 103503 (2008)10.1103/PhysRevD.78.103503]. In linear theory, the redshift space power spectrum is Ppks(k,μ)=exp⁡(-f2σvel2k2μ2)[bpk(k)+bvel(k)fμ2]2Pδ(k), where μ is the angle with respect to the line of sight, σvel is the one-dimensional velocity dispersion, f is the growth rate, and bpk(k) and bvel(k) are k-dependent linear spatial and velocity bias factors. For peaks, the value of σvel depends upon the functional form of bvel. When the k dependence is absent from the square brackets and bvel is set to unity, the resulting expression is assumed to describe models where the bias is linear and deterministic, but the velocities are unbiased. The peak model is remarkable because it has unbiased velocities in this same sense—peak motions are driven by dark matter flows—but, in order to achieve this, bvel must be k dependent. We speculate that this is true in general: k dependence of the spatial bias will lead to k dependence of bvel even if the biased tracers flow with the dark matter. Because of the k dependence of the linear bias parameters, standard manipulations applied to the peak model will lead to k-dependent estimates of the growth factor that could erroneously be interpreted as a signature of modified dark energy or gravity. We use the Fisher formalism to show that the constraint on the growth rate f is degraded by a factor of 2 if one allows for a k-dependent velocity bias of the peak type. Our analysis also demonstrates that the Gaussian smoothing term is part and parcel of linear theory. We discuss a simple estimate of nonlinear evolution and illustrate the effect of the peak bias on the redshift space multipoles. For k≲0.1hMpc-1, the peak bias is deterministic but k

  4. Parameter dependences of the separatrix density in nitrogen seeded ASDEX Upgrade H-mode discharges

    Science.gov (United States)

    Kallenbach, A.; Sun, H. J.; Eich, T.; Carralero, D.; Hobirk, J.; Scarabosio, A.; Siccinio, M.; ASDEX Upgrade Team; EUROfusion MST1 Team

    2018-04-01

    The upstream separatrix electron density is an important interface parameter for core performance and divertor power exhaust. It has been measured in ASDEX Upgrade H-mode discharges by means of Thomson scattering using a self-consistent estimate of the upstream electron temperature under the assumption of Spitzer-Härm electron conduction. Its dependence on various plasma parameters has been tested for different plasma conditions in H-mode. The leading parameter determining n e,sep was found to be the neutral divertor pressure, which can be considered as an engineering parameter since it is determined mainly by the gas puff rate and the pumping speed. The experimentally found parameter dependence of n e,sep, which is dominated by the divertor neutral pressure, could be approximately reconciled by 2-point modelling.

  5. Hydrodynamic perspective on memory in time-dependent density-functional theory

    Science.gov (United States)

    Thiele, M.; Kümmel, S.

    2009-05-01

    The adiabatic approximation of time-dependent density-functional theory is studied in the context of nonlinear excitations of two-electron singlet systems. We compare the exact time evolution of these systems to the adiabatically exact one obtained from time-dependent Kohn-Sham calculations relying on the exact ground-state exchange-correlation potential. Thus, we can show under which conditions the adiabatic approximation breaks down and memory effects become important. The hydrodynamic formulation of quantum mechanics allows us to interpret these results and relate them to dissipative effects in the Kohn-Sham system. We show how the breakdown of the adiabatic approximation can be inferred from the rate of change of the ground-state noninteracting kinetic energy.

  6. Hydrodynamic perspective on memory in time-dependent density-functional theory

    International Nuclear Information System (INIS)

    Thiele, M.; Kuemmel, S.

    2009-01-01

    The adiabatic approximation of time-dependent density-functional theory is studied in the context of nonlinear excitations of two-electron singlet systems. We compare the exact time evolution of these systems to the adiabatically exact one obtained from time-dependent Kohn-Sham calculations relying on the exact ground-state exchange-correlation potential. Thus, we can show under which conditions the adiabatic approximation breaks down and memory effects become important. The hydrodynamic formulation of quantum mechanics allows us to interpret these results and relate them to dissipative effects in the Kohn-Sham system. We show how the breakdown of the adiabatic approximation can be inferred from the rate of change of the ground-state noninteracting kinetic energy.

  7. Density dependence drives habitat production and survivorship of Acropora cervicornis used for restoration on a Caribbean coral reef

    Directory of Open Access Journals (Sweden)

    Mark C Ladd

    2016-12-01

    Full Text Available AbstractCoral restoration is gaining traction as a viable strategy to help restore degraded reefs. While the nascent field of coral restoration has rapidly progressed in the past decade, significant knowledge gaps remain regarding the drivers of restoration success that may impede our ability to effectively restore coral reef communities. Here, we conducted a field experiment to investigate the influence of coral density on the growth, habitat production, and survival of corals outplanted for restoration. We used nursery-raised colonies of Acropora cervicornis to experimentally establish populations of corals with either 3, 6, 12, or 24 corals within 4m2 plots, generating a gradient of coral densities ranging from 0.75 corals m-2 to 12 corals m-2. After 13 months we found that density had a significant effect on the growth, habitat production, and survivorship of restored corals. We found that coral survivorship increased as colony density decreased. Importantly, the signal of density dependent effects was context dependent. Our data suggest that positive density dependent effects influenced habitat production at densities of 3 corals m-2, but further increases in density resulted in negative density dependent effects with decreasing growth and survivorship of corals. These findings highlight the importance of density dependence for coral restoration planning and demonstrate the need to evaluate the influence of density for other coral species used for restoration. Further work focused on the mechanisms causing density dependence such as increased herbivory, rapid disease transmission, or altered predation rates are important next steps to advance our ability to effectively restore coral reefs.

  8. Results of Current Density Distribution Mapping in PEM Fuel Cells Dependent on Operation Parameters

    Directory of Open Access Journals (Sweden)

    Zbigniew A. Styczynski

    2013-07-01

    Full Text Available This paper presents in situ measurements of a newly developed current density measurement system for proton exchange membrane fuel cells (PEMFC. While the functional principle and technical evaluation of the measurement system were presented in a previous paper, this paper analyzes the influence of various operation parameters, including multiple start-stop operation, at the anode, cathode and cooling locations on the distribution and long-term development of the current density. The system was operated for 500 h over two years with long periods of inactivity between measurements. The measurement results are evaluated and provide additional information on how to optimize the operation modes of fuel cells, including the start and stop of such systems as well as the water balance.

  9. Density-dependent predation influences the evolution and behavior of masquerading prey

    Science.gov (United States)

    Skelhorn, John; Rowland, Hannah M.; Delf, Jon; Speed, Michael P.; Ruxton, Graeme D.

    2011-01-01

    Predation is a fundamental process in the interaction between species, and exerts strong selection pressure. Hence, anti-predatory traits have been intensively studied. Although it has long been speculated that individuals of some species gain protection from predators by sometimes almost-uncanny resemblances to uninteresting objects in the local environment (such as twigs or stones), demonstration of antipredatory benefits to such “masquerade” have only very recently been demonstrated, and the fundamental workings of this defensive strategy remain unclear. Here we use laboratory experiments with avian predators and twig-mimicking caterpillars as masqueraders to investigate (i) the evolutionary dynamics of masquerade; and (ii) the behavioral adaptations associated with masquerade. We show that the benefit of masquerade declines as the local density of masqueraders relative to their models (twigs, in our system) increases. This occurs through two separate mechanisms: increasing model density both decreased predators’ motivation to search for masqueraders, and made masqueraders more difficult to detect. We further demonstrated that masquerading organisms have evolved complex microhabitat selection strategies that allow them to best exploit the density-dependent properties of masquerade. Our results strongly suggest the existence of opportunity costs associated with masquerade. Careful evaluation of such costs will be vital to the development of a fuller understanding of both the distribution of masquerade across taxa and ecosystems, and the evolution of the life history strategies of masquerading prey. PMID:21464318

  10. Thermodynamics predicts density-dependent energy use in organisms and ecological communities.

    Science.gov (United States)

    Yen, Jian D L; Paganin, David M; Thomson, James R; Mac Nally, Ralph

    2015-04-01

    Linking our knowledge of organisms to our knowledge of ecological communities and ecosystems is a key challenge for ecology. Individual size distributions (ISDs) link the size of individual organisms to the structure of ecological communities, so that studying ISDs might provide insight into how organism functioning affects ecosystems. Similarly shaped ISDs among ecosystems, coupled with allometric links between organism size and resource use, suggest the possibility of emergent resource-use patterns in ecological communities. We drew on thermodynamics to develop a maximization principle that predicted both organism and community energy use. These predictions highlighted the importance of density-dependent metabolic rates and were able to explain nonlinear relationships between community energy use and community biomass. We analyzed data on fish community energy use and biomass and found evidence of nonlinear scaling, which was predicted by the thermodynamic principle developed here and is not explained by other theories of ISDs. Detailed measurements of organism energy use will clarify the role of density dependence in driving metabolic rates and will further test our derived thermodynamic principle. Importantly, our study highlights the potential for fundamental links between ecology and thermodynamics.

  11. A unified dislocation density-dependent physical-based constitutive model for cold metal forming

    Science.gov (United States)

    Schacht, K.; Motaman, A. H.; Prahl, U.; Bleck, W.

    2017-10-01

    Dislocation-density-dependent physical-based constitutive models of metal plasticity while are computationally efficient and history-dependent, can accurately account for varying process parameters such as strain, strain rate and temperature; different loading modes such as continuous deformation, creep and relaxation; microscopic metallurgical processes; and varying chemical composition within an alloy family. Since these models are founded on essential phenomena dominating the deformation, they have a larger range of usability and validity. Also, they are suitable for manufacturing chain simulations since they can efficiently compute the cumulative effect of the various manufacturing processes by following the material state through the entire manufacturing chain and also interpass periods and give a realistic prediction of the material behavior and final product properties. In the physical-based constitutive model of cold metal plasticity introduced in this study, physical processes influencing cold and warm plastic deformation in polycrystalline metals are described using physical/metallurgical internal variables such as dislocation density and effective grain size. The evolution of these internal variables are calculated using adequate equations that describe the physical processes dominating the material behavior during cold plastic deformation. For validation, the model is numerically implemented in general implicit isotropic elasto-viscoplasticity algorithm as a user-defined material subroutine (UMAT) in ABAQUS/Standard and used for finite element simulation of upsetting tests and a complete cold forging cycle of case hardenable MnCr steel family.

  12. Colony Development and Density-Dependent Processes in Breeding Grey Herons

    Directory of Open Access Journals (Sweden)

    Takeshi Shirai

    2013-01-01

    Full Text Available The density-dependent processes that limit the colony size of colonially breeding birds such as herons and egrets remain unclear, because it is difficult to monitor colonies from the first year of their establishment, and the most previous studies have considered mixed-species colonies. In the present study, single-species colonies of the Grey Heron (Ardea cinerea were observed from the first year of their establishment for 16 years in suburban Tokyo. Colony size increased after establishment, illustrating a saturation curve. The breeding duration (days from nest building to fledging by a pair increased, but the number of fledglings per nest decreased, with colony size. The reproductive season in each year began earlier, and there was greater variation in the timing of individual breeding when the colony size was larger. The prolonged duration until nestling feeding by early breeders of the colony suggests that herons at the beginning of the new breeding season exist in an unsteady state with one another, likely owing to interactions with immigrant individuals. Such density-dependent interference may affect reproductive success and limit the colony size of Grey Herons.

  13. Time-dependent density functional theory for open systems with a positivity-preserving decomposition scheme for environment spectral functions.

    Science.gov (United States)

    Wang, RuLin; Zheng, Xiao; Kwok, YanHo; Xie, Hang; Chen, GuanHua; Yam, ChiYung

    2015-04-14

    Understanding electronic dynamics on material surfaces is fundamentally important for applications including nanoelectronics, inhomogeneous catalysis, and photovoltaics. Practical approaches based on time-dependent density functional theory for open systems have been developed to characterize the dissipative dynamics of electrons in bulk materials. The accuracy and reliability of such approaches depend critically on how the electronic structure and memory effects of surrounding material environment are accounted for. In this work, we develop a novel squared-Lorentzian decomposition scheme, which preserves the positive semi-definiteness of the environment spectral matrix. The resulting electronic dynamics is guaranteed to be both accurate and convergent even in the long-time limit. The long-time stability of electronic dynamics simulation is thus greatly improved within the current decomposition scheme. The validity and usefulness of our new approach are exemplified via two prototypical model systems: quasi-one-dimensional atomic chains and two-dimensional bilayer graphene.

  14. Herbivore-specific, density-dependent induction of plant volatiles: honest or "cry wolf" signals?

    Directory of Open Access Journals (Sweden)

    Kaori Shiojiri

    Full Text Available Plants release volatile chemicals upon attack by herbivorous arthropods. They do so commonly in a dose-dependent manner: the more herbivores, the more volatiles released. The volatiles attract predatory arthropods and the amount determines the probability of predator response. We show that seedlings of a cabbage variety (Brassica oleracea var. capitata, cv Shikidori also show such a response to the density of cabbage white (Pieris rapae larvae and attract more (naive parasitoids (Cotesia glomerata when there are more herbivores on the plant. However, when attacked by diamondback moth (Plutella xylostella larvae, seedlings of the same variety (cv Shikidori release volatiles, the total amount of which is high and constant and thus independent of caterpillar density, and naive parasitoids (Cotesia vestalis of diamondback moth larvae fail to discriminate herbivore-rich from herbivore-poor plants. In contrast, seedlings of another cabbage variety of B. oleracea (var. acephala: kale respond in a dose-dependent manner to the density of diamondback moth larvae and attract more parasitoids when there are more herbivores. Assuming these responses of the cabbage cultivars reflect behaviour of at least some genotypes of wild plants, we provide arguments why the behaviour of kale (B. oleracea var acephala is best interpreted as an honest signaling strategy and that of cabbage cv Shikidori (B. oleracea var capitata as a "cry wolf" signaling strategy, implying a conflict of interest between the plant and the enemies of its herbivores: the plant profits from being visited by the herbivore's enemies, but the latter would be better off by visiting other plants with more herbivores. If so, evolutionary theory on alarm signaling predicts consequences of major interest to students of plant protection, tritrophic systems and communication alike.

  15. Dependency of irradiation damage density on tritium migration behaviors in Li2TiO3

    International Nuclear Information System (INIS)

    Kobayashi, Makoto; Toda, Kensuke; Oya, Yasuhisa; Okuno, Kenji

    2014-01-01

    Tritium migration behaviors in Li 2 TiO 3 with the increase of irradiation damage density were investigated by means of electron spin resonance and thermal desorption spectroscopy. The irradiation damages of F + -centers and O − -centers were formed by neutron irradiation, and their damage densities were increased with increasing neutron fluence. Tritium release temperature was clearly shifted toward higher temperature side with increasing neutron fluence, i.e. increasing damage density. The rate determining process for tritium release was also clearly changed depending on the damage density. Tritium release was mainly controlled by tritium diffusion process in crystalline grain of Li 2 TiO 3 at lower neutron fluence. The apparent tritium diffusivity was reduced as the damage density in Li 2 TiO 3 increased due to the introduction of tritium trapping/detrapping sites for diffusing tritium. Then, tritium trapping/detrapping processes began to control the overall tritium release with further damage introductions as the amount of tritium trapping sites increased enough to trap most of tritium in Li 2 TiO 3 . The effects of water vapor in purge gas on tritium release behaviors were also investigated. It was considered that hydrogen isotopes in purge gas would be dissociated and adsorbed on the surface of Li 2 TiO 3 . Then, hydrogen isotopes diffused inward Li 2 TiO 3 would occupy the tritium trapping sites before diffusing tritium reaches to these sites, promoting apparent tritium diffusion consequently. Kinetics analysis of tritium release for highly damaged Li 2 TiO 3 showed that the rate determining process of tritium release was the detrapping process of tritium formed as hydroxyl groups. The rate of tritium detrapping as hydroxyl groups was determined by the kinetic analysis, and was comparable to tritium release kinetics for Li 2 O, LiOH and Li 4 TiO 4 . The dangling oxygen atoms (O − -centers) formed by neutron irradiation would contribute strongly on the

  16. Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models.

    Science.gov (United States)

    Curutchet, Carles; Cupellini, Lorenzo; Kongsted, Jacob; Corni, Stefano; Frediani, Luca; Steindal, Arnfinn Hykkerud; Guido, Ciro A; Scalmani, Giovanni; Mennucci, Benedetta

    2018-03-13

    Mixed multiscale quantum/molecular mechanics (QM/MM) models are widely used to explore the structure, reactivity, and electronic properties of complex chemical systems. Whereas such models typically include electrostatics and potentially polarization in so-called electrostatic and polarizable embedding approaches, respectively, nonelectrostatic dispersion and repulsion interactions are instead commonly described through classical potentials despite their quantum mechanical origin. Here we present an extension of the Tkatchenko-Scheffler semiempirical van der Waals (vdW TS ) scheme aimed at describing dispersion and repulsion interactions between quantum and classical regions within a QM/MM polarizable embedding framework. Starting from the vdW TS expression, we define a dispersion and a repulsion term, both of them density-dependent and consistently based on a Lennard-Jones-like potential. We explore transferable atom type-based parametrization strategies for the MM parameters, based on either vdW TS calculations performed on isolated fragments or on a direct estimation of the parameters from atomic polarizabilities taken from a polarizable force field. We investigate the performance of the implementation by computing self-consistent interaction energies for the S22 benchmark set, designed to represent typical noncovalent interactions in biological systems, in both equilibrium and out-of-equilibrium geometries. Overall, our results suggest that the present implementation is a promising strategy to include dispersion and repulsion in multiscale QM/MM models incorporating their explicit dependence on the electronic density.

  17. Time-dependent density functional theory with twist-averaged boundary conditions

    Science.gov (United States)

    Schuetrumpf, B.; Nazarewicz, W.; Reinhard, P.-G.

    2016-05-01

    Background: Time-dependent density functional theory is widely used to describe excitations of many-fermion systems. In its many applications, three-dimensional (3D) coordinate-space representation is used, and infinite-domain calculations are limited to a finite volume represented by a spatial box. For finite quantum systems (atoms, molecules, nuclei, hadrons), the commonly used periodic or reflecting boundary conditions introduce spurious quantization of the continuum states and artificial reflections from boundary; hence, an incorrect treatment of evaporated particles. Purpose: The finite-volume artifacts for finite systems can be practically cured by invoking an absorbing potential in a certain boundary region sufficiently far from the described system. However, such absorption cannot be applied in the calculations of infinite matter (crystal electrons, quantum fluids, neutron star crust), which suffer from unphysical effects stemming from a finite computational box used. Here, twist-averaged boundary conditions (TABC) have been used successfully to diminish the finite-volume effects. In this work, we extend TABC to time-dependent modes. Method: We use the 3D time-dependent density functional framework with the Skyrme energy density functional. The practical calculations are carried out for small- and large-amplitude electric dipole and quadrupole oscillations of 16O. We apply and compare three kinds of boundary conditions: periodic, absorbing, and twist-averaged. Results: Calculations employing absorbing boundary conditions (ABC) and TABC are superior to those based on periodic boundary conditions. For low-energy excitations, TABC and ABC variants yield very similar results. With only four twist phases per spatial direction in TABC, one obtains an excellent reduction of spurious fluctuations. In the nonlinear regime, one has to deal with evaporated particles. In TABC, the floating nucleon gas remains in the box; the amount of nucleons in the gas is found to be

  18. Necrotizing Enterocolitis in Preterm Pigs Is Associated with Increased Density of Intestinal Mucosa-Associated Bacteria Including Clostridium perfringens

    DEFF Research Database (Denmark)

    Støy, Ann Cathrine Findal; Mølbak, Lars; Delègue, Camilla Lindholm

    2015-01-01

    Background: Necrotizing enterocolitis (NEC) is associated with changes in the luminal gut microbiota. It is not known whether the mucosa-associated microbiota is affected by NEC and stimulates inflammatory lesions. Objective: We hypothesized that the density of the mucosa-associated microbiota co...

  19. Benchmark Calculations of Energetic Properties of Groups 4 and 6 Transition Metal Oxide Nanoclusters Including Comparison to Density Functional Theory

    Energy Technology Data Exchange (ETDEWEB)

    Fang, Zongtang; Both, Johan; Li, Shenggang; Yue, Shuwen; Aprà, Edoardo; Keçeli, Murat; Wagner, Albert F.; Dixon, David A.

    2016-08-09

    The heats of formation and the normalized clustering energies (NCEs) for the group 4 and group 6 transition metal oxide (TMO) trimers and tetramers have been calculated by the Feller-Peterson-Dixon (FPD) method. The heats of formation predicted by the FPD method do not differ much from those previously derived from the NCEs at the CCSD(T)/aT level except for the CrO3 nanoclusters. New and improved heats of formation for Cr3O9 and Cr4O12 were obtained using PW91 orbitals instead of Hartree-Fock (HF) orbitals. Diffuse functions are necessary to predict accurate heats of formation. The fluoride affinities (FAs) are calculated with the CCSD(T) method. The relative energies (REs) of different isomers, NCEs, electron affinities (EAs), and FAs of (MO2)n ( M = Ti, Zr, Hf, n = 1 – 4 ) and (MO3)n ( M = Cr, Mo, W, n = 1 – 3) clusters have been benchmarked with 55 exchange-correlation DFT functionals including both pure and hybrid types. The absolute errors of the DFT results are mostly less than ±10 kcal/mol for the NCEs and the EAs, and less than ±15 kcal/mol for the FAs. Hybrid functionals usually perform better than the pure functionals for the REs and NCEs. The performance of the two types of functionals in predicting EAs and FAs is comparable. The B1B95 and PBE1PBE functionals provide reliable energetic properties for most isomers. Long range corrected pure functionals usually give poor FAs. The standard deviation of the absolute error is always close to the mean errors and the probability distributions of the DFT errors are often not Gaussian (normal). The breadth of the distribution of errors and the maximum probability are dependent on the energy property and the isomer.

  20. Dielectric-dependent Density Functionals for Accurate Electronic Structure Calculations of Molecules and Solids

    Science.gov (United States)

    Skone, Jonathan; Govoni, Marco; Galli, Giulia

    Dielectric-dependent hybrid [DDH] functionals have recently been shown to yield highly accurate energy gaps and dielectric constants for a wide variety of solids, at a computational cost considerably less than standard GW calculations. The fraction of exact exchange included in the definition of DDH functionals depends (self-consistently) on the dielectric constant of the material. In the present talk we introduce a range-separated (RS) version of DDH functionals where short and long-range components are matched using material dependent, non-empirical parameters. Comparing with state of the art GW calculations and experiment, we show that such RS hybrids yield accurate electronic properties of both molecules and solids, including energy gaps, photoelectron spectra and absolute ionization potentials. This work was supported by NSF-CCI Grant Number NSF-CHE-0802907 and DOE-BES.

  1. Application of reference-modified density functional theory: Temperature and pressure dependences of solvation free energy.

    Science.gov (United States)

    Sumi, Tomonari; Maruyama, Yutaka; Mitsutake, Ayori; Mochizuki, Kenji; Koga, Kenichiro

    2018-02-05

    Recently, we proposed a reference-modified density functional theory (RMDFT) to calculate solvation free energy (SFE), in which a hard-sphere fluid was introduced as the reference system instead of an ideal molecular gas. Through the RMDFT, using an optimal diameter for the hard-sphere reference system, the values of the SFE calculated at room temperature and normal pressure were in good agreement with those for more than 500 small organic molecules in water as determined by experiments. In this study, we present an application of the RMDFT for calculating the temperature and pressure dependences of the SFE for solute molecules in water. We demonstrate that the RMDFT has high predictive ability for the temperature and pressure dependences of the SFE for small solute molecules in water when the optimal reference hard-sphere diameter determined for each thermodynamic condition is used. We also apply the RMDFT to investigate the temperature and pressure dependences of the thermodynamic stability of an artificial small protein, chignolin, and discuss the mechanism of high-temperature and high-pressure unfolding of the protein. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  2. Inflammation triggers emergency granulopoiesis through a density-dependent feedback mechanism.

    Directory of Open Access Journals (Sweden)

    Derek W Cain

    Full Text Available Normally, neutrophil pools are maintained by homeostatic mechanisms that require the transcription factor C/EBPα. Inflammation, however, induces neutrophilia through a distinct pathway of "emergency" granulopoiesis that is dependent on C/EBPβ. Here, we show in mice that alum triggers emergency granulopoiesis through the IL-1RI-dependent induction of G-CSF. G-CSF/G-CSF-R neutralization impairs proliferative responses of hematopoietic stem and progenitor cells (HSPC to alum, but also abrogates the acute mobilization of BM neutrophils, raising the possibility that HSPC responses to inflammation are an indirect result of the exhaustion of BM neutrophil stores. The induction of neutropenia, via depletion with Gr-1 mAb or myeloid-specific ablation of Mcl-1, elicits G-CSF via an IL-1RI-independent pathway, stimulating granulopoietic responses indistinguishable from those induced by adjuvant. Notably, C/EBPβ, thought to be necessary for enhanced generative capacity of BM, is dispensable for increased proliferation of HSPC to alum or neutropenia, but plays a role in terminal neutrophil differentiation during granulopoietic recovery. We conclude that alum elicits a transient increase in G-CSF production via IL-1RI for the mobilization of BM neutrophils, but density-dependent feedback sustains G-CSF for accelerated granulopoiesis.

  3. Impact of spin-orbit density dependent potential in heavy ion reactions forming Se nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Rajni; Sharma, Ishita; Sharma, Manoj K. [Thapar University, School of Physics and Materials Science, Patiala (India); Jain, Deepika [Mata Gujri College, Department of Physics, Fatehgarh Sahib (India)

    2017-10-15

    The Skyrme energy density formalism is employed to explore the effect of spin-orbit interaction potential by considering a two nucleon transfer process via various entrance channels such as {sup 23}Na + {sup 49}V, {sup 25}Mg + {sup 47}Ti, {sup 27}Al + {sup 45}Sc, {sup 29}Si + {sup 43}Ca and {sup 31}P + {sup 41}K, all forming the same compound system {sup 72}Se*, using both spherical as well as quadrupole deformed (β{sub 2}) nuclei. For spherical nuclei, the spin-orbit density part V{sub J} of nuclear potential remains unaffected with the transfer of two nucleons from the target to the projectile, however, show notable variation in magnitude after inclusion of deformation effects. Likewise, deformations play an important role in the spin-orbit density independent part V{sub P}, as the fusion pocket start appears, which otherwise diminish for the spherical nuclei. Further, the effect of an increase in the N/Z ratio of Se is explored on V{sub J} as well as V{sub P} and results are compared with transfer channels. In addition to this, the role of double spin-orbit parameters (W{sub 0} and W{sub 0}{sup '}) with relative contribution of the isoscalar and isovector parts of spin-orbit strength is explored in view of SkI2, SkI3 and SkI4 Skyrme forces. Beside this, the decay path of {sup 72}Se* nucleus formed in {sup 27}Al + {sup 45}Sc reaction is investigated within the framework of dynamical cluster decay model (DCM), where the nuclear proximity potential is obtained by both Skyrme energy density formalism (SEDF) and proximity pocket formula. The fusion hindrance in the {sup 27}Al + {sup 45}Sc reaction is also addressed via the barrier lowering parameter ΔV{sub B}. Finally, the contribution of spin-orbit density dependent interaction potential is estimated for the {sup 27}Al + {sup 45}Sc reaction using single (W{sub 0} or W{sub 0}{sup '}) and double spin-orbit parameters (W{sub 0} and W{sub 0}{sup '}). (orig.)

  4. Phenology and density-dependent dispersal predict patterns of mountain pine beetle (Dendroctonus ponderosae) impact

    Science.gov (United States)

    James A. Powell; Barbara J. Bentz

    2014-01-01

    For species with irruptive population behavior, dispersal is an important component of outbreak dynamics. We developed and parameterized a mechanistic model describing mountain pine beetle (Dendroctonus ponderosae Hopkins) population demographics and dispersal across a landscape. Model components include temperature-dependent phenology, host tree colonization...

  5. Adaptive landscapes and density-dependent selection in declining salmonid populations: going beyond numerical responses to human disturbance

    OpenAIRE

    Einum, Sigurd; Robertsen, Grethe; Fleming, Ian A

    2008-01-01

    Theory suggests an important role for population density in shaping adaptive landscapes through density-dependent selection. Here, we identify five methodological approaches for studying such selection, review the existing empirical evidence for it, and ask whether current declines in abundance can be expected to trigger evolutionary responses in salmonid fishes. Across taxa we find substantial amounts of evidence for population density influencing the location of adaptive peaks for a range o...

  6. A statistical model for estimation of fish density including correlation in size, space, time and between species from research survey data.

    Directory of Open Access Journals (Sweden)

    J Rasmus Nielsen

    Full Text Available Trawl survey data with high spatial and seasonal coverage were analysed using a variant of the Log Gaussian Cox Process (LGCP statistical model to estimate unbiased relative fish densities. The model estimates correlations between observations according to time, space, and fish size and includes zero observations and over-dispersion. The model utilises the fact the correlation between numbers of fish caught increases when the distance in space and time between the fish decreases, and the correlation between size groups in a haul increases when the difference in size decreases. Here the model is extended in two ways. Instead of assuming a natural scale size correlation, the model is further developed to allow for a transformed length scale. Furthermore, in the present application, the spatial- and size-dependent correlation between species was included. For cod (Gadus morhua and whiting (Merlangius merlangus, a common structured size correlation was fitted, and a separable structure between the time and space-size correlation was found for each species, whereas more complex structures were required to describe the correlation between species (and space-size. The within-species time correlation is strong, whereas the correlations between the species are weaker over time but strong within the year.

  7. Adaptive landscapes and density-dependent selection in declining salmonid populations: going beyond numerical responses to human disturbance.

    Science.gov (United States)

    Einum, Sigurd; Robertsen, Grethe; Fleming, Ian A

    2008-05-01

    Theory suggests an important role for population density in shaping adaptive landscapes through density-dependent selection. Here, we identify five methodological approaches for studying such selection, review the existing empirical evidence for it, and ask whether current declines in abundance can be expected to trigger evolutionary responses in salmonid fishes. Across taxa we find substantial amounts of evidence for population density influencing the location of adaptive peaks for a range of traits, and, in the presence of frequency dependence, changing the shape of selection (stabilizing versus disruptive). For salmonids, biological and theoretical considerations suggest that the optimal value of a number of traits associated with juvenile competitive ability (e.g. egg size, timing of emergence from nests, dominance ability), may depend on population density. For adults, more direct experimental and comparative evidence suggest that secondary sexual traits can be subject to density-dependent selection. There is also evidence that density affects the frequency-dependent selection likely responsible for the expression of alternative male reproductive phenotypes in salmon. Less is known however about the role of density in maintaining genetic variation among juveniles. Further efforts are required to elucidate the indirect evolutionary effects of declining population abundances, both in salmonids and in other anthropogenically challenged organisms.

  8. Inelastic collisions and density-dependent excitation suppression in a 87Sr optical lattice clock

    Science.gov (United States)

    Bishof, M.; Martin, M. J.; Swallows, M. D.; Benko, C.; Lin, Y.; Quéméner, G.; Rey, A. M.; Ye, J.

    2011-11-01

    We observe two-body loss of 3P0 87Sr atoms trapped in a one-dimensional optical lattice. We measure loss rate coefficients for atomic samples between 1 and 6 μK that are prepared either in a single nuclear-spin sublevel or with equal populations in two sublevels. The measured temperature and nuclear-spin preparation dependence of rate coefficients agree well with calculations and reveal that rate coefficients for distinguishable atoms are only slightly enhanced over those of indistinguishable atoms. We further observe a suppression of excitation and losses during interrogation of the 1S0-3P0 transition as density increases and Rabi frequency decreases, which suggests the presence of strong interactions in our dynamically driven many-body system.

  9. Inelastic collisions and density-dependent excitation suppression in a {sup 87}Sr optical lattice clock

    Energy Technology Data Exchange (ETDEWEB)

    Bishof, M.; Martin, M. J.; Swallows, M. D.; Benko, C.; Lin, Y.; Quemener, G.; Rey, A. M.; Ye, J. [JILA, NIST and University of Colorado, Boulder, Colorado 80309-0440 (United States); Department of Physics, University of Colorado, Boulder, Colorado 80309-0390 (United States)

    2011-11-15

    We observe two-body loss of {sup 3} P{sub 0} {sup 87}Sr atoms trapped in a one-dimensional optical lattice. We measure loss rate coefficients for atomic samples between 1 and 6 {mu}K that are prepared either in a single nuclear-spin sublevel or with equal populations in two sublevels. The measured temperature and nuclear-spin preparation dependence of rate coefficients agree well with calculations and reveal that rate coefficients for distinguishable atoms are only slightly enhanced over those of indistinguishable atoms. We further observe a suppression of excitation and losses during interrogation of the {sup 1} S{sub 0}-{sup 3} P{sub 0} transition as density increases and Rabi frequency decreases, which suggests the presence of strong interactions in our dynamically driven many-body system.

  10. Global stability of a delayed SIR epidemic model with density dependent birth and death rates

    Science.gov (United States)

    Yoshida, Naoki; Hara, Tadayuki

    2007-04-01

    An SIR epidemic model with density dependent birth and death rates is formulated. In our model it is assumed that the total number of the population is governed by logistic equation. The transmission of infection is assumed to be of the standard form, namely proportional to I(t-h)/N(t-h) where N(t) is the total (variable) population size, I(t) is the size of the infective population and a time delay h is a fixed time during which the infectious agents develop in the vector. We consider transmission dynamics for the model. Stability of an endemic equilibrium is investigated. The stability result is stated in terms of a threshold parameter, that is, a basic reproduction number R0.

  11. Time-dependent density-functional theory in the projector augmented-wave method

    DEFF Research Database (Denmark)

    Walter, Michael; Häkkinen, Hannu; Lehtovaara, Lauri

    2008-01-01

    We present the implementation of the time-dependent density-functional theory both in linear-response and in time-propagation formalisms using the projector augmented-wave method in real-space grids. The two technically very different methods are compared in the linear-response regime where we fo...... surfaces for a set of atoms and molecules with the linear-response method and by calculating nonlinear emission spectra using the time-propagation method....... found perfect agreement in the calculated photoabsorption spectra. We discuss the strengths and weaknesses of the two methods as well as their convergence properties. We demonstrate different applications of the methods by calculating excitation energies and excited state Born–Oppenheimer potential...

  12. Density dependence of 2p-2h meson-exchange currents

    Science.gov (United States)

    Amaro, J. E.; Barbaro, M. B.; Caballero, J. A.; De Pace, A.; Donnelly, T. W.; Megias, G. D.; Ruiz Simo, I.

    2017-06-01

    We analyze the density dependence of the contribution of meson-exchange currents to the lepton-nucleus inclusive cross section in the two-particle two-hole channel. The model is based on the relativistic Fermi gas, where each nucleus is characterized by its Fermi momentum kF. We find that the 2p-2h nuclear response functions at their peaks scale as A kF2 for Fermi momentum going from 200 to 300 MeV/c and momentum transfer q from 2 kF to 2 GeV /c . This behavior is different from what is found for the quasielastic response, which scales as A /kF . Additionally, the deep scaling region is also discussed and there the usual scaling behavior is found to be preferable.

  13. Plant diversity increases with the strength of negative density dependence at the global scale.

    Science.gov (United States)

    LaManna, Joseph A; Mangan, Scott A; Alonso, Alfonso; Bourg, Norman A; Brockelman, Warren Y; Bunyavejchewin, Sarayudh; Chang, Li-Wan; Chiang, Jyh-Min; Chuyong, George B; Clay, Keith; Condit, Richard; Cordell, Susan; Davies, Stuart J; Furniss, Tucker J; Giardina, Christian P; Gunatilleke, I A U Nimal; Gunatilleke, C V Savitri; He, Fangliang; Howe, Robert W; Hubbell, Stephen P; Hsieh, Chang-Fu; Inman-Narahari, Faith M; Janík, David; Johnson, Daniel J; Kenfack, David; Korte, Lisa; Král, Kamil; Larson, Andrew J; Lutz, James A; McMahon, Sean M; McShea, William J; Memiaghe, Hervé R; Nathalang, Anuttara; Novotny, Vojtech; Ong, Perry S; Orwig, David A; Ostertag, Rebecca; Parker, Geoffrey G; Phillips, Richard P; Sack, Lawren; Sun, I-Fang; Tello, J Sebastián; Thomas, Duncan W; Turner, Benjamin L; Vela Díaz, Dilys M; Vrška, Tomáš; Weiblen, George D; Wolf, Amy; Yap, Sandra; Myers, Jonathan A

    2017-06-30

    Theory predicts that higher biodiversity in the tropics is maintained by specialized interactions among plants and their natural enemies that result in conspecific negative density dependence (CNDD). By using more than 3000 species and nearly 2.4 million trees across 24 forest plots worldwide, we show that global patterns in tree species diversity reflect not only stronger CNDD at tropical versus temperate latitudes but also a latitudinal shift in the relationship between CNDD and species abundance. CNDD was stronger for rare species at tropical versus temperate latitudes, potentially causing the persistence of greater numbers of rare species in the tropics. Our study reveals fundamental differences in the nature of local-scale biotic interactions that contribute to the maintenance of species diversity across temperate and tropical communities. Copyright © 2017 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.

  14. Time-dependent quantum many-body systems. Linear response, electronic transport, and reduced density matrices

    International Nuclear Information System (INIS)

    Appel, H.

    2007-05-01

    In part I of this work we present a double-pole approximation (DPA) to the response equations of time-dependent density functional theory (TDDFT). The double-pole approximation provides an exact description of systems with two strongly coupled excitations which are isolated from the rest of the spectrum. In contrast to the traditional single-pole approximation of TDDFT the DPA also yields corrections to the Kohn-Sham oscillator strengths. We also demonstrate how to invert the double-pole solution which allows us to predict matrix elements of the exchange-correlation kernel f xc from experimental input. We attempt some first steps towards a time-dependent generalization of reduced density matrix functional theory (RDMFT). In part II we derive equations of motion for natural orbitals and occupation numbers. Using the equation of motion for the occupation numbers we show that an adiabatic extension of presently known ground-state functionals of static RDMFT always leads to occupation numbers which are constant in time. From the stationary conditions of the equations of motion for the N-body correlations (correlated parts of the N-body matrices) we derive a new class of ground-state functionals which can be used in static RDMFT. Applications are presented for a one-dimensional model system where the time-dependent many-body Schroedinger equation can be propagated numerically. We use optimal control theory to find optimized laser pulses for transitions in a model for atomic Helium. From the numerically exact correlated wavefunction we extract the exact time evolution of natural orbitals and occupation numbers for (i) laser-driven Helium and (ii) electron-ion scattering. Part III of this work considers time-dependent quantum transport within TDDFT. We present an algorithm for the calculation of extended eigenstates of single-particle Hamiltonians which is especially tailored to a finite-difference discretization of the Schroedinger equation. We consider the propagation

  15. Time-dependent quantum many-body systems. Linear response, electronic transport, and reduced density matrices

    Energy Technology Data Exchange (ETDEWEB)

    Appel, H.

    2007-05-15

    In part I of this work we present a double-pole approximation (DPA) to the response equations of time-dependent density functional theory (TDDFT). The double-pole approximation provides an exact description of systems with two strongly coupled excitations which are isolated from the rest of the spectrum. In contrast to the traditional single-pole approximation of TDDFT the DPA also yields corrections to the Kohn-Sham oscillator strengths. We also demonstrate how to invert the double-pole solution which allows us to predict matrix elements of the exchange-correlation kernel f{sub xc} from experimental input. We attempt some first steps towards a time-dependent generalization of reduced density matrix functional theory (RDMFT). In part II we derive equations of motion for natural orbitals and occupation numbers. Using the equation of motion for the occupation numbers we show that an adiabatic extension of presently known ground-state functionals of static RDMFT always leads to occupation numbers which are constant in time. From the stationary conditions of the equations of motion for the N-body correlations (correlated parts of the N-body matrices) we derive a new class of ground-state functionals which can be used in static RDMFT. Applications are presented for a one-dimensional model system where the time-dependent many-body Schroedinger equation can be propagated numerically. We use optimal control theory to find optimized laser pulses for transitions in a model for atomic Helium. From the numerically exact correlated wavefunction we extract the exact time evolution of natural orbitals and occupation numbers for (i) laser-driven Helium and (ii) electron-ion scattering. Part III of this work considers time-dependent quantum transport within TDDFT. We present an algorithm for the calculation of extended eigenstates of single-particle Hamiltonians which is especially tailored to a finite-difference discretization of the Schroedinger equation. We consider the

  16. Numerical implementation of time-dependent density functional theory for extended systems in extreme environments

    Energy Technology Data Exchange (ETDEWEB)

    Baczewski, Andrew David; Shulenburger, Luke; Desjarlais, Michael Paul; Magyar, Rudolph J.

    2014-02-01

    In recent years, DFT-MD has been shown to be a useful computational tool for exploring the properties of WDM. These calculations achieve excellent agreement with shock compression experiments, which probe the thermodynamic parameters of the Hugoniot state. New X-ray Thomson Scattering diagnostics promise to deliver independent measurements of electronic density and temperature, as well as structural information in shocked systems. However, they require the development of new levels of theory for computing the associated observables within a DFT framework. The experimentally observable x-ray scattering cross section is related to the electronic density-density response function, which is obtainable using TDDFT - a formally exact extension of conventional DFT that describes electron dynamics and excited states. In order to develop a capability for modeling XRTS data and, more generally, to establish a predictive capability for rst principles simulations of matter in extreme conditions, real-time TDDFT with Ehrenfest dynamics has been implemented in an existing PAW code for DFT-MD calculations. The purpose of this report is to record implementation details and benchmarks as the project advances from software development to delivering novel scienti c results. Results range from tests that establish the accuracy, e ciency, and scalability of our implementation, to calculations that are veri ed against accepted results in the literature. Aside from the primary XRTS goal, we identify other more general areas where this new capability will be useful, including stopping power calculations and electron-ion equilibration.

  17. Systematic measurements of opacity dependence on temperature, density, and atomic number at stellar interior conditions

    Science.gov (United States)

    Nagayama, Taisuke

    2017-10-01

    Model predictions for iron opacity are notably different from measurements performed at matter conditions similar to the boundary between the solar radiation and convection zones. The calculated iron opacities have narrower spectral lines, weaker quasi-continuum at short wavelength, and deeper opacity windows than the measurements. If correct, these measurements help resolve a decade old problem in solar physics. A key question is therefore: What is responsible for the model-data discrepancy? The answer is complex because the experiments are challenging and opacity theories depend on multiple entangled physical processes such as the influence of completeness and accuracy of atomic states, line broadening, contributions from myriad transitions from excited states, and multi-photon absorption processes. To help determine the cause of this discrepancy, a systematic study of opacity variation with temperature, density, and atomic number is underway. Measurements of chromium, iron, and nickel opacities have been performed at two different temperatures and densities. The collection of measured opacities provides constraints on hypotheses to explain the discrepancy. We will discuss implications of measured opacities, experimental errors, and possible opacity model refinements. Sandia National Laboratories is a multi-mission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

  18. Innovative Methods for Estimating Densities and Detection Probabilities of Secretive Reptiles Including Invasive Constrictors and Rare Upland Snakes

    Science.gov (United States)

    2018-01-30

    stressors, explain the distribution of a  keystone   species . Biological  Invasions 18:3309‐3318.  Steen, D. A. 2010. Snakes in the grass: secretive natural...Carolina Sandhills and the invasive Burmese python (Python molurus bivittatus) in Everglades National Park, Florida. For both species , existing...radiotelemetry and extensive road survey data are used to generate the first density estimates available for the species . The results show that southern

  19. Demographic response to perturbations: the role of compensatory density dependence in a North American duck under variable harvest regulations and changing habitat.

    Science.gov (United States)

    Péron, Guillaume; Nicolai, Christopher A; Koons, David N

    2012-09-01

    1. Most wild animal populations are subjected to many perturbations, including environmental forcing and anthropogenic mortality. How population size varies in response to these perturbations largely depends on life-history strategy and density regulation. 2. Using the mid-continent population of redhead Aythya americana (a North American diving duck), we investigated the population response to two major perturbations, changes in breeding habitat availability (number of ponds in the study landscape) and changes in harvest regulations directed at managing mortality patterns (bag limit). We used three types of data collected at the continental scale (capture-recovery, population surveys and age- and sex ratios in the harvest) and combined them into integrated population models to assess the interaction between density dependence and the effect of perturbations. 3. We observed a two-way interaction between the effects on fecundity of pond number and population density. Hatch-year female survival was also density dependent. Matrix modelling showed that population booms could occur after especially wet years. However, the effect of moderate variation in pond number was generally offset by density dependence the following year. 4. Mortality patterns were insensitive to changes in harvest regulations and, in males at least, insensitive to density dependence as well. We discuss potential mechanisms for compensation of hunting mortality as well as possible confounding factors. 5. Our results illustrate the interplay of density dependence and environmental variation both shaping population dynamics in a harvested species, which could be generalized to help guide the dual management of habitat and harvest regulations. © 2012 The Authors. Journal of Animal Ecology © 2012 British Ecological Society.

  20. He 2++ molecular ion in a strong time-dependent magnetic field: a current-density functional study.

    Science.gov (United States)

    Vikas

    2011-08-01

    The He 2++ molecular ion exposed to a strong ultrashort time-dependent (TD) magnetic field of the order of 10(9) G is investigated through a quantum fluid dynamics (QFD) and current-density functional theory (CDFT) based approach using vector exchange-correlation (XC) potential and energy density functional that depend not only on the electronic charge-density but also on the current density. The TD-QFD-CDFT computations are performed in a parallel internuclear-axis and magnetic field-axis configuration at the field-free equilibrium internuclear separation R = 1.3 au with the field-strength varying between 0 and 10(11) G. The TD behavior of the exchange- and correlation energy of the He 2++ is analyzed and compared with that obtained using a [B-TD-QFD-density functional theory (DFT)] approach based on the conventional TD-DFT under similar computational constraints but using only scalar XC potential and energy density functional dependent on the electronic charge-density alone. The CDFT based approach yields TD exchange- and correlation energy and TD electronic charge-density significantly different from that obtained using the conventional TD-DFT based approach, particularly, at typical magnetic field strengths and during a typical time period of the TD field. This peculiar behavior of the CDFT-based approach is traced to the TD current-density dependent vector XC potential, which can induce nonadiabatic effects causing retardation of the oscillating electronic charge density. Such dissipative electron dynamics of the He 2++ molecular ion is elucidated by treating electronic charge density as an electron-"fluid" in the terminology of QFD. Copyright © 2011 Wiley Periodicals, Inc.

  1. Constraining the density dependence of the symmetry energy using the multiplicity and average pT ratios of charged pions

    Science.gov (United States)

    Cozma, M. D.

    2017-01-01

    The charged pion multiplicity ratio in intermediate-energy heavy-ion collisions, a probe of the density dependence of symmetry energy above the saturation point, has been proven in a previous study to be extremely sensitive to the strength of the isovector Δ (1232 ) potential in nuclear matter. As there is no knowledge, either from theory or experiment, about the magnitude of this quantity, the extraction of constraints on the slope of the symmetry energy at saturation by using exclusively the mentioned observable is hindered at present. It is shown that, by including the ratio of average pT of charged pions / in the list of fitted observables, the noted problem can be circumvented. A realistic description of this observable requires accounting for the interaction of pions with the dense nuclear matter environment by the incorporation of the so-called S -wave and P -wave pion optical potentials. This is performed within the framework of a quantum molecular dynamics transport model that enforces the conservation of the total energy of the system. It is shown that constraints on the slope of the symmetry energy at saturation density and the strength of the Δ (1232) potential can be simultaneously extracted. A symmetry energy with a value of the slope parameter L >50 MeV is favored, at 1 σ confidence level, from a comparison with published FOPI experimental data. A precise constraint will require experimental data more accurate than presently available, particularly for the charged pion multiplicity ratio, and better knowledge of the density and momentum dependence of the pion potential for the whole range of these two variables probed in intermediate-energy heavy-ion collisions.

  2. 2007 Time_Dependent Density-Functional Therory (July 15-20, 2007 Colby College, Maine)

    Energy Technology Data Exchange (ETDEWEB)

    Ullrich Carsten

    2008-09-19

    Time-dependent density-functional theory (TDDFT) provides an efficient, elegant, and formally exact way of describing the dynamics of interacting many-body quantum systems, circumventing the need for solving the full time-dependent Schroedinger equation. In the 20 years since it was first rigorously established in 1984, the field of TDDFT has made rapid and significant advances both formally as well as in terms of successful applications in chemistry, physics and materials science. Today, TDDFT has become the method of choice for calculating excitation energies of complex molecules, and is becoming increasingly popular for describing optical and spectroscopic properties of a variety of materials such as bulk solids, clusters and nanostructures. Other growing areas of applications of TDDFT are nonlinear dynamics of strongly excited electronic systems and molecular electronics. The purpose and scope of this Gordon Research Conference is to provide a platform for discussing the current state of the art of the rapidly progressing, highly interdisciplinary field of TDDFT, to identify and debate open questions, and to point out new promising research directions. The conference will bring together experts with a diverse background in chemistry, physics, and materials science.

  3. Time-dependent density-functional theory in massively parallel computer architectures: the OCTOPUS project.

    Science.gov (United States)

    Andrade, Xavier; Alberdi-Rodriguez, Joseba; Strubbe, David A; Oliveira, Micael J T; Nogueira, Fernando; Castro, Alberto; Muguerza, Javier; Arruabarrena, Agustin; Louie, Steven G; Aspuru-Guzik, Alán; Rubio, Angel; Marques, Miguel A L

    2012-06-13

    Octopus is a general-purpose density-functional theory (DFT) code, with a particular emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the ongoing efforts to achieve the parallelization of octopus. We focus on the real-time variant of TDDFT, where the time-dependent Kohn-Sham equations are directly propagated in time. This approach has great potential for execution in massively parallel systems such as modern supercomputers with thousands of processors and graphics processing units (GPUs). For harvesting the potential of conventional supercomputers, the main strategy is a multi-level parallelization scheme that combines the inherent scalability of real-time TDDFT with a real-space grid domain-partitioning approach. A scalable Poisson solver is critical for the efficiency of this scheme. For GPUs, we show how using blocks of Kohn-Sham states provides the required level of data parallelism and that this strategy is also applicable for code optimization on standard processors. Our results show that real-time TDDFT, as implemented in octopus, can be the method of choice for studying the excited states of large molecular systems in modern parallel architectures.

  4. Oxidized low-density lipoproteins upregulate proline oxidase to initiate ROS-dependent autophagy.

    Science.gov (United States)

    Zabirnyk, Olga; Liu, Wei; Khalil, Shadi; Sharma, Anit; Phang, James M

    2010-03-01

    Epidemiological studies showed that high levels of oxidized low-density lipoproteins (oxLDLs) are associated with increased cancer risk. We examined the direct effect of physiologic concentrations oxLDL on cancer cells. OxLDLs were cytotoxic and activate both apoptosis and autophagy. OxLDLs have ligands for peroxisome proliferator-activated receptor gamma and upregulated proline oxidase (POX) through this nuclear receptor. We identified 7-ketocholesterol (7KC) as a main component responsible for the latter. To elucidate the role of POX in oxLDL-mediated cytotoxicity, we knocked down POX via small interfering RNA and found that this (i) further reduced viability of cancer cells treated with oxLDL; (ii) decreased oxLDL-associated reactive oxygen species generation; (iii) decreased autophagy measured via beclin-1 protein level and light-chain 3 protein (LC3)-I into LC3-II conversion. Using POX-expressing cell model, we established that single POX overexpression was sufficient to activate autophagy. Thus, it led to autophagosomes accumulation and increased conversion of LC3-I into LC3-II. Moreover, beclin-1 gene expression was directly dependent on POX catalytic activity, namely the generation of POX-dependent superoxide. We conclude that POX is critical in the cellular response to the noxious effects of oxLDL by activating protective autophagy.

  5. Time-dependent density-functional theory in massively parallel computer architectures: the octopus project

    Science.gov (United States)

    Andrade, Xavier; Alberdi-Rodriguez, Joseba; Strubbe, David A.; Oliveira, Micael J. T.; Nogueira, Fernando; Castro, Alberto; Muguerza, Javier; Arruabarrena, Agustin; Louie, Steven G.; Aspuru-Guzik, Alán; Rubio, Angel; Marques, Miguel A. L.

    2012-06-01

    Octopus is a general-purpose density-functional theory (DFT) code, with a particular emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the ongoing efforts to achieve the parallelization of octopus. We focus on the real-time variant of TDDFT, where the time-dependent Kohn-Sham equations are directly propagated in time. This approach has great potential for execution in massively parallel systems such as modern supercomputers with thousands of processors and graphics processing units (GPUs). For harvesting the potential of conventional supercomputers, the main strategy is a multi-level parallelization scheme that combines the inherent scalability of real-time TDDFT with a real-space grid domain-partitioning approach. A scalable Poisson solver is critical for the efficiency of this scheme. For GPUs, we show how using blocks of Kohn-Sham states provides the required level of data parallelism and that this strategy is also applicable for code optimization on standard processors. Our results show that real-time TDDFT, as implemented in octopus, can be the method of choice for studying the excited states of large molecular systems in modern parallel architectures.

  6. Time-dependent density-functional theory in massively parallel computer architectures: the octopus project

    International Nuclear Information System (INIS)

    Andrade, Xavier; Aspuru-Guzik, Alán; Alberdi-Rodriguez, Joseba; Rubio, Angel; Strubbe, David A; Louie, Steven G; Oliveira, Micael J T; Nogueira, Fernando; Castro, Alberto; Muguerza, Javier; Arruabarrena, Agustin; Marques, Miguel A L

    2012-01-01

    Octopus is a general-purpose density-functional theory (DFT) code, with a particular emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the ongoing efforts to achieve the parallelization of octopus. We focus on the real-time variant of TDDFT, where the time-dependent Kohn-Sham equations are directly propagated in time. This approach has great potential for execution in massively parallel systems such as modern supercomputers with thousands of processors and graphics processing units (GPUs). For harvesting the potential of conventional supercomputers, the main strategy is a multi-level parallelization scheme that combines the inherent scalability of real-time TDDFT with a real-space grid domain-partitioning approach. A scalable Poisson solver is critical for the efficiency of this scheme. For GPUs, we show how using blocks of Kohn-Sham states provides the required level of data parallelism and that this strategy is also applicable for code optimization on standard processors. Our results show that real-time TDDFT, as implemented in octopus, can be the method of choice for studying the excited states of large molecular systems in modern parallel architectures. (topical review)

  7. Stochastic population growth in spatially heterogeneous environments: the density-dependent case.

    Science.gov (United States)

    Hening, Alexandru; Nguyen, Dang H; Yin, George

    2018-02-01

    This work is devoted to studying the dynamics of a structured population that is subject to the combined effects of environmental stochasticity, competition for resources, spatio-temporal heterogeneity and dispersal. The population is spread throughout n patches whose population abundances are modeled as the solutions of a system of nonlinear stochastic differential equations living on [Formula: see text]. We prove that r, the stochastic growth rate of the total population in the absence of competition, determines the long-term behaviour of the population. The parameter r can be expressed as the Lyapunov exponent of an associated linearized system of stochastic differential equations. Detailed analysis shows that if [Formula: see text], the population abundances converge polynomially fast to a unique invariant probability measure on [Formula: see text], while when [Formula: see text], the population abundances of the patches converge almost surely to 0 exponentially fast. This generalizes and extends the results of Evans et al. (J Math Biol 66(3):423-476, 2013) and proves one of their conjectures. Compared to recent developments, our model incorporates very general density-dependent growth rates and competition terms. Furthermore, we prove that persistence is robust to small, possibly density dependent, perturbations of the growth rates, dispersal matrix and covariance matrix of the environmental noise. We also show that the stochastic growth rate depends continuously on the coefficients. Our work allows the environmental noise driving our system to be degenerate. This is relevant from a biological point of view since, for example, the environments of the different patches can be perfectly correlated. We show how one can adapt the nondegenerate results to the degenerate setting. As an example we fully analyze the two-patch case, [Formula: see text], and show that the stochastic growth rate is a decreasing function of the dispersion rate. In particular, coupling two

  8. Decadal declines in avian herbivore reproduction: density-dependent nutrition and phenological mismatch in the Arctic

    Science.gov (United States)

    Ross, Megan V.; Alisaukas, Ray T.; Douglas, David C.; Kellett, Dana K.

    2017-01-01

    A full understanding of population dynamics depends not only on estimation of mechanistic contributions of recruitment and survival, but also knowledge about the ecological processes that drive each of these vital rates. The process of recruitment in particular may be protracted over several years, and can depend on numerous ecological complexities until sexually mature adulthood is attained. We addressed long-term declines (23 breeding seasons, 1992–2014) in the per capita production of young by both Ross's Geese (Chen rossii) and Lesser Snow Geese (Chen caerulescens caerulescens) nesting at Karrak Lake in Canada's central Arctic. During this period, there was a contemporaneous increase from 0.4 to 1.1 million adults nesting at this colony. We evaluated whether (1) density-dependent nutritional deficiencies of pre-breeding females or (2) phenological mismatch between peak gosling hatch and peak forage quality, inferred from NDVI on the brood-rearing areas, may have been behind decadal declines in the per capita production of goslings. We found that, in years when pre-breeding females arrived to the nesting grounds with diminished nutrient reserves, the proportional composition of young during brood-rearing was reduced for both species. Furthermore, increased mismatch between peak gosling hatch and peak forage quality contributed additively to further declines in gosling production, in addition to declines caused by delayed nesting with associated subsequent negative effects on clutch size and nest success. The degree of mismatch increased over the course of our study because of advanced vegetation phenology without a corresponding advance in Goose nesting phenology. Vegetation phenology was significantly earlier in years with warm surface air temperatures measured in spring (i.e., 25 May–30 June). We suggest that both increased phenological mismatch and reduced nutritional condition of arriving females were behind declines in population-level recruitment

  9. Time-dependent probability density functions and information geometry in stochastic logistic and Gompertz models

    Science.gov (United States)

    Tenkès, Lucille-Marie; Hollerbach, Rainer; Kim, Eun-jin

    2017-12-01

    A probabilistic description is essential for understanding growth processes in non-stationary states. In this paper, we compute time-dependent probability density functions (PDFs) in order to investigate stochastic logistic and Gompertz models, which are two of the most popular growth models. We consider different types of short-correlated multiplicative and additive noise sources and compare the time-dependent PDFs in the two models, elucidating the effects of the additive and multiplicative noises on the form of PDFs. We demonstrate an interesting transition from a unimodal to a bimodal PDF as the multiplicative noise increases for a fixed value of the additive noise. A much weaker (leaky) attractor in the Gompertz model leads to a significant (singular) growth of the population of a very small size. We point out the limitation of using stationary PDFs, mean value and variance in understanding statistical properties of the growth in non-stationary states, highlighting the importance of time-dependent PDFs. We further compare these two models from the perspective of information change that occurs during the growth process. Specifically, we define an infinitesimal distance at any time by comparing two PDFs at times infinitesimally apart and sum these distances in time. The total distance along the trajectory quantifies the total number of different states that the system undergoes in time, and is called the information length. We show that the time-evolution of the two models become more similar when measured in units of the information length and point out the merit of using the information length in unifying and understanding the dynamic evolution of different growth processes.

  10. Weakening density dependence from climate change and agricultural intensification triggers pest outbreaks: a 37-year observation of cotton bollworms.

    Science.gov (United States)

    Ouyang, Fang; Hui, Cang; Ge, Saiying; Men, Xin-Yuan; Zhao, Zi-Hua; Shi, Pei-Jian; Zhang, Yong-Sheng; Li, Bai-Lian

    2014-09-01

    Understanding drivers of population fluctuation, especially for agricultural pests, is central to the provision of agro-ecosystem services. Here, we examine the role of endogenous density dependence and exogenous factors of climate and human activity in regulating the 37-year population dynamics of an important agricultural insect pest, the cotton bollworm (Helicoverpa armigera), in North China from 1975 to 2011. Quantitative time-series analysis provided strong evidence explaining long-term population dynamics of the cotton bollworm and its driving factors. Rising temperature and declining rainfall exacerbated the effect of agricultural intensification on continuously weakening the negative density dependence in regulating the population dynamics of cotton bollworms. Consequently, ongoing climate change and agricultural intensification unleashed the tightly regulated pest population and triggered the regional outbreak of H. armigera in 1992. Although the negative density dependence can effectively regulate the population change rate to fluctuate around zero at stable equilibrium levels before and after outbreak in the 1992, the population equilibrium jumped to a higher density level with apparently larger amplitudes after the outbreak. The results highlight the possibility for exogenous factors to induce pest outbreaks and alter the population regulating mechanism of negative density dependence and, thus, the stable equilibrium of the pest population, often to a higher level, posing considerable risks to the provision of agro-ecosystem services and regional food security. Efficient and timely measures of pest management in the era of Anthropocene should target the strengthening and revival of weakening density dependence caused by climate change and human activities.

  11. Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models

    DEFF Research Database (Denmark)

    Curutchet, Carles; Cupellini, Lorenzo; Kongsted, Jacob

    2018-01-01

    embedding approaches, respectively, nonelectrostatic dispersion and repulsion interactions are instead commonly described through classical potentials despite their quantum mechanical origin. Here we present an extension of the Tkatchenko-Scheffler semiempirical van der Waals (vdWTS) scheme aimed......Mixed multiscale quantum/molecular mechanics (QM/MM) models are widely used to explore the structure, reactivity, and electronic properties of complex chemical systems. Whereas such models typically include electrostatics and potentially polarization in so-called electrostatic and polarizable...... at describing dispersion and repulsion interactions between quantum and classical regions within a QM/MM polarizable embedding framework. Starting from the vdWTSexpression, we define a dispersion and a repulsion term, both of them density-dependent and consistently based on a Lennard-Jones-like potential. We...

  12. Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals

    Science.gov (United States)

    Sears, John S.; Koerzdoerfer, Thomas; Zhang, Cai-Rong; Brédas, Jean-Luc

    2011-10-01

    Long-range corrected hybrids represent an increasingly popular class of functionals for density functional theory (DFT) that have proven to be very successful for a wide range of chemical applications. In this Communication, we examine the performance of these functionals for time-dependent (TD)DFT descriptions of triplet excited states. Our results reveal that the triplet energies are particularly sensitive to the range-separation parameter; this sensitivity can be traced back to triplet instabilities in the ground state coming from the large effective amounts of Hartree-Fock exchange included in these functionals. As such, the use of standard long-range corrected functionals for the description of triplet states at the TDDFT level is not recommended.

  13. Accuracy of estimated geometric parameters of trees depending on the LIDAR data density

    Science.gov (United States)

    Hadas, Edyta; Estornell, Javier

    2015-04-01

    The estimation of dendrometric variables has become important for spatial planning and agriculture projects. Because classical field measurements are time consuming and inefficient, airborne LiDAR (Light Detection and Ranging) measurements are successfully used in this area. Point clouds acquired for relatively large areas allows to determine the structure of forestry and agriculture areas and geometrical parameters of individual trees. In this study two LiDAR datasets with different densities were used: sparse with average density of 0.5pt/m2 and the dense with density of 4pt/m2. 25 olive trees were selected and field measurements of tree height, crown bottom height, length of crown diameters and tree position were performed. To determine the tree geometric parameters from LiDAR data, two independent strategies were developed that utilize the ArcGIS, ENVI and FUSION software. Strategy a) was based on canopy surface model (CSM) slicing at 0.5m height and in strategy b) minimum bounding polygons as tree crown area were created around detected tree centroid. The individual steps were developed to be applied also in automatic processing. To assess the performance of each strategy with both point clouds, the differences between the measured and estimated geometric parameters of trees were analyzed. As expected, the tree height were underestimated for both strategies (RMSE=0.7m for dense dataset and RMSE=1.5m for sparse) and tree crown height were overestimated (RMSE=0.4m and RMSE=0.7m for dense and sparse dataset respectively). For dense dataset, strategy b) allows to determine more accurate crown diameters (RMSE=0.5m) than strategy a) (RMSE=0.8m), and for sparse dataset, only strategy a) occurs to be relevant (RMSE=1.0m). The accuracy of strategies were also examined for their dependency on tree size. For dense dataset, the larger the tree (height or crown longer diameter), the higher was the error of estimated tree height, and for sparse dataset, the larger the tree

  14. Lianas escape self-thinning: Experimental evidence of positive density dependence in temperate lianas Celastrus orbiculatus and C. scandens

    Science.gov (United States)

    Leicht-Young, S. A.; Latimer, A.M.; Silander, J.A.

    2011-01-01

    The neighborhood density of plants strongly affects their growth, reproduction, and survival. In most cases, high density increases competition and negatively affects a focal plant in predictable ways, leading to the self-thinning law. There are, however, situations in which high densities of plants facilitate focal plant performance, resulting in positive density dependence. Despite their importance in forest gap dynamics and distinctive growth form, there have been very few studies of the effect of density on lianas or vines. We grew an invasive (Celastrus orbiculatus) and a native (Celastrus scandens) liana species together in three different density treatments, while also manipulating the light and support availability. We found that across treatment conditions, C. orbiculatus always out-performed C. scandens, showing greater relative growth rate in height and diameter, greater biomass and higher survival. Both species responded similarly to the density treatments: with plants in high density not showing a decrease in relative height growth rate compared to medium density. Aboveground biomass for C. scandens was not affected by density, while for C. orbiculatus, the most massive plants were growing in medium density without support. More surprisingly, survival analysis indicated that the two species both had significantly lower mortality rates in the highest density treatment; this trend held true across the other treatments of light and supports. More generally, this study demonstrates that these lianas can escape the consequences of high density and thus the self-thinning law that affects self-supporting plants. This suggests a broader hypothesis about lianas in general: their greater flexibility in allocating growth resources allows them to grow taller and thinner without collapsing and thereby potentially escape shading and mortality even at high densities.

  15. Effect of temperature dependent properties on MHD convection of water near its density maximum in a square cavity

    International Nuclear Information System (INIS)

    Sivasankaran, S.; Hoa, C.J.

    2008-01-01

    Natural convection of water near its density maximum in the presence of magnetic field in a cavity with temperature dependent properties is studied numerically. The viscosity and thermal conductivity of the water is varied with reference temperature and calculated by cubic polynomial. The finite volume method is used to solve the governing equations. The results are presented graphically in the form of streamlines, isotherms and velocity vectors and are discussed for various combinations of reference temperature parameter, Rayleigh number, density inversion parameter and Hartmann number. It is observed that flow and temperature field are affected significantly by changing the reference temperature parameter for temperature dependent thermal conductivity and both temperature dependent viscosity and thermal conductivity cases. There is no significant effect on fluid flow and temperature distributions for temperature dependent viscosity case when changing the values of reference temperature parameter. The average heat transfer rate considering temperature-dependent viscosity are higher than considering temperature-dependent thermal conductivity and both temperature-dependent viscosity and thermal conductivity. The average Nusselt number decreases with an increase of Hartmann number. It is observed that the density inversion of water leaves strong effects on fluid flow and heat transfer due to the formation of bi-cellular structure. The heat transfer rate behaves non-linearly with density inversion parameter. The direction of external magnetic field also affect the fluid flow and heat transfer. (authors)

  16. A perfect storm: the combined effects on population fluctuations of autocorrelated environmental noise, age structure, and density dependence.

    Science.gov (United States)

    Wilmers, Christopher C; Post, Eric; Hastings, Alan

    2007-05-01

    While it is widely appreciated that climate can affect the population dynamics of various species, a mechanistic understanding of how climate interacts with life-history traits to influence population fluctuations requires development. Here we build a general density-dependent age-structured model that accounts for differential responses in life-history traits to increasing population density. We show that as the temporal frequency of favorable environmental conditions increases, population fluctuations also increase provided that unfavorable environmental conditions still occur. As good years accumulate and the number of individuals in a population increases, successive life-history traits become vulnerable to density dependence once a return to unfavorable conditions prevails. The stronger this ratcheting of density dependence in life-history traits by autocorrelated climatic conditions, the larger the population fluctuations become. Highly fecund species, and those in which density dependence occurs in juvenile and adult vital rates at similar densities, are most sensitive to increases in the frequency of favorable conditions. Understanding the influence of global warming on temporal correlation in regional environmental conditions will be important in identifying those species liable to exhibit increased population fluctuations that could lead to their extinction.

  17. Modes of competition: adding and removing brown trout in the wild to understand the mechanisms of density-dependence.

    Directory of Open Access Journals (Sweden)

    Rasmus Kaspersson

    Full Text Available While the prevalence of density-dependence is well-established in population ecology, few field studies have investigated its underlying mechanisms and their relative population-level importance. Here, we address these issues, and more specifically, how differences in body-size influence population regulation. For this purpose, two experiments were performed in a small coastal stream on the Swedish west coast, using juvenile brown trout (Salmo trutta as a study species. We manipulated densities of large and small individuals, and observed effects on survival, migration, condition and individual growth rate in a target group of intermediate-sized individuals. The generality of the response was investigated by reducing population densities below and increasing above the natural levels (removing and adding large and small individuals. Reducing the density (relaxing the intensity of competition had no influence on the response variables, suggesting that stream productivity was not a limiting factor at natural population density. Addition of large individuals resulted in a negative density-dependent response, while no effect was detected when adding small individuals or when maintaining the natural population structure. We found that the density-dependent response was revealed as reduced growth rate rather than increased mortality and movement, an effect that may arise from exclusion to suboptimal habitats or increased stress levels among inferior individuals. Our findings confirm the notion of interference competition as the primary mode of competition in juvenile salmonids, and also show that the feedback-mechanisms of density-dependence are primarily acting when increasing densities above their natural levels.

  18. Two-electron Rabi oscillations in real-time time-dependent density-functional theory.

    Science.gov (United States)

    Habenicht, Bradley F; Tani, Noriyuki P; Provorse, Makenzie R; Isborn, Christine M

    2014-11-14

    We investigate the Rabi oscillations of electrons excited by an applied electric field in several simple molecular systems using time-dependent configuration interaction (TDCI) and real-time time-dependent density-functional theory (RT-TDDFT) dynamics. While the TDCI simulations exhibit the expected single-electron Rabi oscillations at a single resonant electric field frequency, Rabi oscillations in the RT-TDDFT simulations are a two-electron process. The existence of two-electron Rabi oscillations is determined both by full population inversion between field-free molecular orbitals and the behavior of the instantaneous dipole moment during the simulations. Furthermore, the Rabi oscillations in RT-TDDFT are subject to an intensity threshold of the electric field, below which Rabi oscillations do not occur and above which the two-electron Rabi oscillations occur at a broad range of frequencies. It is also shown that at field intensities near the threshold intensity, the field frequency predicted to induce Rabi oscillations by linear response TDDFT only produces detuned Rabi oscillations. Instead, the field frequency that yields the full two-electron population inversion and Rabi oscillation behavior is shown to be the average of single-electron transition frequencies from the ground S0 state and the doubly-excited S2 state. The behavior of the two-electron Rabi oscillations is rationalized via two possible models. The first model is a multi-photon process that results from the electric field interacting with the three level system such that three level Rabi oscillations may occur. The second model suggests that the mean-field nature of RT-TDDFT induces paired electron propagation.

  19. Extension of biomass estimates to pre-assessment periods using density dependent surplus production approach

    Science.gov (United States)

    Horbowy, Jan

    2017-01-01

    Biomass reconstructions to pre-assessment periods for commercially important and exploitable fish species are important tools for understanding long-term processes and fluctuation on stock and ecosystem level. For some stocks only fisheries statistics and fishery dependent data are available, for periods before surveys were conducted. The methods for the backward extension of the analytical assessment of biomass for years for which only total catch volumes are available were developed and tested in this paper. Two of the approaches developed apply the concept of the surplus production rate (SPR), which is shown to be stock density dependent if stock dynamics is governed by classical stock-production models. The other approach used a modified form of the Schaefer production model that allows for backward biomass estimation. The performance of the methods was tested on the Arctic cod and North Sea herring stocks, for which analytical biomass estimates extend back to the late 1940s. Next, the methods were applied to extend biomass estimates of the North-east Atlantic mackerel from the 1970s (analytical biomass estimates available) to the 1950s, for which only total catch volumes were available. For comparison with other methods which employs a constant SPR estimated as an average of the observed values, was also applied. The analyses showed that the performance of the methods is stock and data specific; the methods that work well for one stock may fail for the others. The constant SPR method is not recommended in those cases when the SPR is relatively high and the catch volumes in the reconstructed period are low. PMID:29131850

  20. Behavioral signature of intraspecific competition and density dependence in colony-breeding marine predators.

    Science.gov (United States)

    Breed, Greg A; Don Bowen, W; Leonard, Marty L

    2013-10-01

    In populations of colony-breeding marine animals, foraging around colonies can lead to intraspecific competition. This competition affects individual foraging behavior and can cause density-dependent population growth. Where behavioral data are available, it may be possible to infer the mechanism of intraspecific competition. If these mechanics are understood, they can be used to predict the population-level functional response resulting from the competition. Using satellite relocation and dive data, we studied the use of space and foraging behavior of juvenile and adult gray seals (Halichoerus grypus) from a large (over 200,000) and growing population breeding at Sable Island, Nova Scotia (44.0 (o)N 60.0 (o)W). These data were first analyzed using a behaviorally switching state-space model to infer foraging areas followed by randomization analysis of foraging region overlap of competing age classes. Patterns of habitat use and behavioral time budgets indicate that young-of-year juveniles (YOY) were likely displaced from foraging areas near (intraspecific competition between adults and juveniles, resulting in the currently observed decelerating logistic population growth. Competition theory predicts that intraspecific competition resulting in a clear losing competitor should cause compensatory population regulation. This functional response produces a smooth logistic growth curve as carrying capacity is approached, and is consistent with census data collected from this population over the past 50 years. The competitive mechanism causing compensatory regulation likely stems from the capital-breeding life-history strategy employed by gray seals. This strategy decouples reproductive success from resources available around breeding colonies and prevents females from competing with each other while young are dependent.

  1. Sapling growth rates reveal conspecific negative density dependence in a temperate forest.

    Science.gov (United States)

    Ramage, Benjamin S; Johnson, Daniel J; Gonzalez-Akre, Erika; McShea, William J; Anderson-Teixeira, Kristina J; Bourg, Norman A; Clay, Keith

    2017-10-01

    Local tree species diversity is maintained in part by conspecific negative density dependence (CNDD). This pervasive mechanism occurs in a variety of forms and ecosystems, but research to date has been heavily skewed toward tree seedling survival in tropical forests. To evaluate CNDD more broadly, we investigated how sapling growth rates were affected by conspecific adult neighbors in a fully mapped 25.6 ha temperate deciduous forest. We examined growth rates as a function of the local adult tree neighborhood (via spatial autoregressive modeling) and compared the spatial positioning of faster-growing and slower-growing saplings with respect to adult conspecific and heterospecific trees (via bivariate point pattern analysis). In addition, to determine whether CNDD-driven variation in growth rates leaves a corresponding spatial signal, we extended our point pattern analysis to a static, growth-independent comparison of saplings and the next larger size class. We found that negative conspecific effects on sapling growth were most prevalent. Five of the nine species that were sufficiently abundant for analysis exhibited CNDD, while only one species showed evidence of a positive conspecific effect, and one or two species, depending on the analysis, displayed heterospecific effects. There was general agreement between the autoregressive models and the point pattern analyses based on sapling growth rates, but point pattern analyses based on single-point-in-time size classes yielded results that differed markedly from the other two approaches. Our work adds to the growing body of evidence that CNDD is an important force in temperate forests, and demonstrates that this process extends to sapling growth rates. Further, our findings indicate that point pattern analyses based solely on size classes may fail to detect the process of interest (e.g., neighborhood-driven variation in growth rates), in part due to the confounding of tree size and age.

  2. Extension of biomass estimates to pre-assessment periods using density dependent surplus production approach.

    Directory of Open Access Journals (Sweden)

    Jan Horbowy

    Full Text Available Biomass reconstructions to pre-assessment periods for commercially important and exploitable fish species are important tools for understanding long-term processes and fluctuation on stock and ecosystem level. For some stocks only fisheries statistics and fishery dependent data are available, for periods before surveys were conducted. The methods for the backward extension of the analytical assessment of biomass for years for which only total catch volumes are available were developed and tested in this paper. Two of the approaches developed apply the concept of the surplus production rate (SPR, which is shown to be stock density dependent if stock dynamics is governed by classical stock-production models. The other approach used a modified form of the Schaefer production model that allows for backward biomass estimation. The performance of the methods was tested on the Arctic cod and North Sea herring stocks, for which analytical biomass estimates extend back to the late 1940s. Next, the methods were applied to extend biomass estimates of the North-east Atlantic mackerel from the 1970s (analytical biomass estimates available to the 1950s, for which only total catch volumes were available. For comparison with other methods which employs a constant SPR estimated as an average of the observed values, was also applied. The analyses showed that the performance of the methods is stock and data specific; the methods that work well for one stock may fail for the others. The constant SPR method is not recommended in those cases when the SPR is relatively high and the catch volumes in the reconstructed period are low.

  3. Two-electron Rabi oscillations in real-time time-dependent density-functional theory

    International Nuclear Information System (INIS)

    Habenicht, Bradley F.; Tani, Noriyuki P.; Provorse, Makenzie R.; Isborn, Christine M.

    2014-01-01

    We investigate the Rabi oscillations of electrons excited by an applied electric field in several simple molecular systems using time-dependent configuration interaction (TDCI) and real-time time-dependent density-functional theory (RT-TDDFT) dynamics. While the TDCI simulations exhibit the expected single-electron Rabi oscillations at a single resonant electric field frequency, Rabi oscillations in the RT-TDDFT simulations are a two-electron process. The existence of two-electron Rabi oscillations is determined both by full population inversion between field-free molecular orbitals and the behavior of the instantaneous dipole moment during the simulations. Furthermore, the Rabi oscillations in RT-TDDFT are subject to an intensity threshold of the electric field, below which Rabi oscillations do not occur and above which the two-electron Rabi oscillations occur at a broad range of frequencies. It is also shown that at field intensities near the threshold intensity, the field frequency predicted to induce Rabi oscillations by linear response TDDFT only produces detuned Rabi oscillations. Instead, the field frequency that yields the full two-electron population inversion and Rabi oscillation behavior is shown to be the average of single-electron transition frequencies from the ground S 0 state and the doubly-excited S 2 state. The behavior of the two-electron Rabi oscillations is rationalized via two possible models. The first model is a multi-photon process that results from the electric field interacting with the three level system such that three level Rabi oscillations may occur. The second model suggests that the mean-field nature of RT-TDDFT induces paired electron propagation

  4. Determining the functional form of density dependence: deductive approaches for consumer-resource systems having a single resource.

    Science.gov (United States)

    Abrams, Peter A

    2009-09-01

    Consumer-resource models are used to deduce the functional form of density dependence in the consumer population. A general approach to determining the form of consumer density dependence is proposed; this involves determining the equilibrium (or average) population size for a series of different harvest rates. The relationship between a consumer's mortality and its equilibrium population size is explored for several one-consumer/one-resource models. The shape of density dependence in the resource and the shape of the numerical and functional responses all tend to be "inherited" by the consumer's density dependence. Consumer-resource models suggest that density dependence will very often have both concave and convex segments, something that is impossible under the commonly used theta-logistic model. A range of consumer-resource models predicts that consumer population size often declines at a decelerating rate with mortality at low mortality rates, is insensitive to or increases with mortality over a wide range of intermediate mortalities, and declines at a rapidly accelerating rate with increased mortality when mortality is high. This has important implications for management and conservation of natural populations.

  5. Optical rotation calculated with time-dependent density functional theory: the OR45 benchmark.

    Science.gov (United States)

    Srebro, Monika; Govind, Niranjan; de Jong, Wibe A; Autschbach, Jochen

    2011-10-13

    Time-dependent density functional theory (TDDFT) computations are performed for 42 organic molecules and three transition metal complexes, with experimental molar optical rotations ranging from 2 to 2 × 10(4) deg cm(2) dmol(-1). The performances of the global hybrid functionals B3LYP, PBE0, and BHLYP, and of the range-separated functionals CAM-B3LYP and LC-PBE0 (the latter being fully long-range corrected), are investigated. The performance of different basis sets is studied. When compared to liquid-phase experimental data, the range-separated functionals do, on average, not perform better than B3LYP and PBE0. Median relative deviations between calculations and experiment range from 25 to 29%. A basis set recently proposed for optical rotation calculations (LPol-ds) on average does not give improved results compared to aug-cc-pVDZ in TDDFT calculations with B3LYP. Individual cases are discussed in some detail, among them norbornenone for which the LC-PBE0 functional produced an optical rotation that is close to available data from coupled-cluster calculations, but significantly smaller in magnitude than the liquid-phase experimental value. Range-separated functionals and BHLYP perform well for helicenes and helicene derivatives. Metal complexes pose a challenge to first-principles calculations of optical rotation.

  6. Time dependentdensity functional theory characterization of organic dyes for dye-sensitized solar cells

    KAUST Repository

    Hilal, Rifaat

    2017-06-19

    We aim at providing better insight into the parameters that govern the intramolecular charge transfer (ICT) and photo-injection processes in dyes for dye-sensitised solar cells (DSSC). Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations are utilized to study the geometry, electronic structure, electrostatic potential (ESP) and absorption spectrum, for a representative donor-π bridge-acceptor (D–π–A) dye for DSSC. The coplanar geometry of the dye (D1) facilitates strong conjugation and considerable delocalization originating the π CT interaction from donor to acceptor orbitals and the hyper-conjugative interactions involving Rydberg states. A model simulating the adsorption of the dye on the TiO surface is utilized to estimate binding energies. The effect of fluorine substituents in the π-spacer on the quantum efficiency of DSSCs was investigated. Gibb’s free energy values, redox potentials, excited state lifetime, non-linear optical properties (NLO) and driving forces for D1 and its fluorinated derivatives were computed.

  7. Density-dependent hopping for ultracold atoms immersed in a Bose-Einstein-condensate vortex lattice

    Science.gov (United States)

    Chaviguri, R. H.; Comparin, T.; Di Liberto, M.; Caracanhas, M. A.

    2018-02-01

    Both mixtures of atomic Bose-Einstein condensates and systems with atoms trapped in optical lattices have been intensely explored theoretically, mainly due to the exceptional developments on the experimental side. We investigate the properties of ultracold atomic impurities (bosons) immersed in a vortex lattice of a second Bose-condensed species. In contrast to the static optical-lattice configuration, the vortex lattice presents intrinsic dynamics given by its Tkachenko modes. These excitations induce additional correlations between the impurities, which consist of a long-range attractive potential and a density-dependent hopping, described here in the framework of an extended Bose-Hubbard model. We compute the quantum phase diagram of the impurity species through a Gutzwiller ansatz and through the mean-field approach, and separately identify the effects of the two additional terms, i.e., the shift and the deformation of the Mott-insulator lobes. The long-range attraction, in particular, induces the existence of a triple point in the phase diagram, in agreement with previous quantum Monte Carlo calculations [Chaviguri et al., Phys. Rev. A 95, 053639 (2017), 10.1103/PhysRevA.95.053639].

  8. Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Vecharynski, Eugene [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Brabec, Jiri [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Shao, Meiyue [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Govind, Niranjan [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab.; Yang, Chao [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division

    2017-12-01

    We present two efficient iterative algorithms for solving the linear response eigen- value problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into a product eigenvalue problem that is self-adjoint with respect to a K-inner product. This product eigenvalue problem can be solved efficiently by a modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. The solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. However, the other component of the eigenvector can be easily recovered in a postprocessing procedure. Therefore, the algorithms we present here are more efficient than existing algorithms that try to approximate both components of the eigenvectors simultaneously. The efficiency of the new algorithms is demonstrated by numerical examples.

  9. Phase separation driven by density-dependent movement: A novel mechanism for ecological patterns.

    Science.gov (United States)

    Liu, Quan-Xing; Rietkerk, Max; Herman, Peter M J; Piersma, Theunis; Fryxell, John M; van de Koppel, Johan

    2016-12-01

    Many ecosystems develop strikingly regular spatial patterns because of small-scale interactions between organisms, a process generally referred to as spatial self-organization. Self-organized spatial patterns are important determinants of the functioning of ecosystems, promoting the growth and survival of the involved organisms, and affecting the capacity of the organisms to cope with changing environmental conditions. The predominant explanation for self-organized pattern formation is spatial heterogeneity in establishment, growth and mortality, resulting from the self-organization processes. A number of recent studies, however, have revealed that movement of organisms can be an important driving process creating extensive spatial patterning in many ecosystems. Here, we review studies that detail movement-based pattern formation in contrasting ecological settings. Our review highlights that a common principle, where movement of organisms is density-dependent, explains observed spatial regular patterns in all of these studies. This principle, well known to physics as the Cahn-Hilliard principle of phase separation, has so-far remained unrecognized as a general mechanism for self-organized complexity in ecology. Using the examples presented in this paper, we explain how this movement principle can be discerned in ecological settings, and clarify how to test this mechanism experimentally. Our study highlights that animal movement, both in isolation and in unison with other processes, is an important mechanism for regular pattern formation in ecosystems. Copyright © 2016 Elsevier B.V. All rights reserved.

  10. Phosphorescence lifetimes of organic light-emitting diodes from two-component time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Kühn, Michael [Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe (Germany); Weigend, Florian, E-mail: florian.weigend@kit.edu [Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe (Germany); Institut für Nanotechnologie, Karlsruher Institut für Technologie, Postfach 3640, 76021 Karlsruhe (Germany)

    2014-12-14

    “Spin-forbidden” transitions are calculated for an eight-membered set of iridium-containing candidate molecules for organic light-emitting diodes (OLEDs) using two-component time-dependent density functional theory. Phosphorescence lifetimes (obtained from averaging over relevant excitations) are compared to experimental data. Assessment of parameters like non-distorted and distorted geometric structures, density functionals, relativistic Hamiltonians, and basis sets was done by a thorough study for Ir(ppy){sub 3} focussing not only on averaged phosphorescence lifetimes, but also on the agreement of the triplet substate structure with experimental data. The most favorable methods were applied to an eight-membered test set of OLED candidate molecules; Boltzmann-averaged phosphorescence lifetimes were investigated concerning the convergence with the number of excited states and the changes when including solvent effects. Finally, a simple model for sorting out molecules with long averaged phosphorescence lifetimes is developed by visual inspection of computationally easily achievable one-component frontier orbitals.

  11. Density dependent growth changes through juvenile and early adult life of North East Atlantic Mackerel (Scomber scombrus)

    DEFF Research Database (Denmark)

    Jansen, Teunis; Burns, F.

    2015-01-01

    . The effect of adult density was minor, but increasing with age. The ontogenetic progression in density dependant regulation of growth appeared to reflect the spatial dynamics (migration patterns) in the feeding season. This is the first time growth patterns quantified in the adult mackerel population have......Density dependence of somatic growth has an important, but overlooked, impact on fisheries management advice. We therefore examined how growth relates to abundance in a case where growth has been observed to vary substantially in recent years, namely North East Atlantic mackerel, one of the most...... widespread and commercially important fish stocks in the North Atlantic. Growth of juvenile and early adult North East Atlantic mackerel was found to be decreasing since the late 1990s. Modelling showed that growth was related to density. Mean growth rate during the first year was tightly correlated...

  12. Density functional approximation for spin dependent quantum transport in magnetic nano structures

    International Nuclear Information System (INIS)

    Nyunt, Khine

    2009-01-01

    In quasi-classical theoretical framework, the transport of electrons and holes in semiconductor devices is treated with the Boltzmann transport equation or quantum-mechanical energy band theory - viz., the effective mass approximation and the random phase approximation. On the other hand, in the mesoscopic, nano electronic devices, for three- and lower- dimensional structures with nanometer scaling, the wave properties, spin, charge and the interactions between spin and charge of electrons are fully utilized, such as in artificial mini-Brillouin zones, quantum size effects, Coulomb blockade of single-electron tunneling and spin-polarized giant magnetoresistance tunneling. The complexity associated with the classical quantum-mechanical formalism in the study of transport in magnetic nano structures can be avoided by applying the so-called, Hohenberg-Kohns density functional theory. In particular, the N-electron problem is formulated as N one-electron equations where each electron interacts with all other electrons via an effective exchange-correlation potential. These interactions are augmented using the electron charge density. Plane wave sets and total energy pseudo-potential methods can be used self-consistently, to solve the Kohn-Sham one-electron equations. Because of the limitations of quasi-classical theory, it is more appropriate to treat the magneto-transport problem in nano structures by using quantum many-body theory. The starting point of the quantum transport theory is to take an external field as a perturbation for the many-particle system in equilibrium. This leads to a linear response and gives corresponding transport coefficients. One useful application of the Greens function techniques in quantum magneto-transport is to convert a homogeneous differential equation into an integral equation, viz., as in the time-dependent Schrodinger equation. We have applied to scattering of nano structural defects (impurities) in the electron gas (metal) as many

  13. Density-Dependent Regulation of Brook Trout Population Dynamics along a Core-Periphery Distribution Gradient in a Central Appalachian Watershed

    Science.gov (United States)

    Huntsman, Brock M.; Petty, J. Todd

    2014-01-01

    Spatial population models predict strong density-dependence and relatively stable population dynamics near the core of a species' distribution with increasing variance and importance of density-independent processes operating towards the population periphery. Using a 10-year data set and an information-theoretic approach, we tested a series of candidate models considering density-dependent and density-independent controls on brook trout population dynamics across a core-periphery distribution gradient within a central Appalachian watershed. We sampled seven sub-populations with study sites ranging in drainage area from 1.3–60 km2 and long-term average densities ranging from 0.335–0.006 trout/m. Modeled response variables included per capita population growth rate of young-of-the-year, adult, and total brook trout. We also quantified a stock-recruitment relationship for the headwater population and coefficients of variability in mean trout density for all sub-populations over time. Density-dependent regulation was prevalent throughout the study area regardless of stream size. However, density-independent temperature models carried substantial weight and likely reflect the effect of year-to-year variability in water temperature on trout dispersal between cold tributaries and warm main stems. Estimated adult carrying capacities decreased exponentially with increasing stream size from 0.24 trout/m in headwaters to 0.005 trout/m in the main stem. Finally, temporal variance in brook trout population size was lowest in the high-density headwater population, tended to peak in mid-sized streams and declined slightly in the largest streams with the lowest densities. Our results provide support for the hypothesis that local density-dependent processes have a strong control on brook trout dynamics across the entire distribution gradient. However, the mechanisms of regulation likely shift from competition for limited food and space in headwater streams to competition for

  14. Density-dependent regulation of brook trout population dynamics along a core-periphery distribution gradient in a central Appalachian watershed.

    Science.gov (United States)

    Huntsman, Brock M; Petty, J Todd

    2014-01-01

    Spatial population models predict strong density-dependence and relatively stable population dynamics near the core of a species' distribution with increasing variance and importance of density-independent processes operating towards the population periphery. Using a 10-year data set and an information-theoretic approach, we tested a series of candidate models considering density-dependent and density-independent controls on brook trout population dynamics across a core-periphery distribution gradient within a central Appalachian watershed. We sampled seven sub-populations with study sites ranging in drainage area from 1.3-60 km(2) and long-term average densities ranging from 0.335-0.006 trout/m. Modeled response variables included per capita population growth rate of young-of-the-year, adult, and total brook trout. We also quantified a stock-recruitment relationship for the headwater population and coefficients of variability in mean trout density for all sub-populations over time. Density-dependent regulation was prevalent throughout the study area regardless of stream size. However, density-independent temperature models carried substantial weight and likely reflect the effect of year-to-year variability in water temperature on trout dispersal between cold tributaries and warm main stems. Estimated adult carrying capacities decreased exponentially with increasing stream size from 0.24 trout/m in headwaters to 0.005 trout/m in the main stem. Finally, temporal variance in brook trout population size was lowest in the high-density headwater population, tended to peak in mid-sized streams and declined slightly in the largest streams with the lowest densities. Our results provide support for the hypothesis that local density-dependent processes have a strong control on brook trout dynamics across the entire distribution gradient. However, the mechanisms of regulation likely shift from competition for limited food and space in headwater streams to competition for

  15. Density-dependent regulation of brook trout population dynamics along a core-periphery distribution gradient in a central Appalachian watershed.

    Directory of Open Access Journals (Sweden)

    Brock M Huntsman

    Full Text Available Spatial population models predict strong density-dependence and relatively stable population dynamics near the core of a species' distribution with increasing variance and importance of density-independent processes operating towards the population periphery. Using a 10-year data set and an information-theoretic approach, we tested a series of candidate models considering density-dependent and density-independent controls on brook trout population dynamics across a core-periphery distribution gradient within a central Appalachian watershed. We sampled seven sub-populations with study sites ranging in drainage area from 1.3-60 km(2 and long-term average densities ranging from 0.335-0.006 trout/m. Modeled response variables included per capita population growth rate of young-of-the-year, adult, and total brook trout. We also quantified a stock-recruitment relationship for the headwater population and coefficients of variability in mean trout density for all sub-populations over time. Density-dependent regulation was prevalent throughout the study area regardless of stream size. However, density-independent temperature models carried substantial weight and likely reflect the effect of year-to-year variability in water temperature on trout dispersal between cold tributaries and warm main stems. Estimated adult carrying capacities decreased exponentially with increasing stream size from 0.24 trout/m in headwaters to 0.005 trout/m in the main stem. Finally, temporal variance in brook trout population size was lowest in the high-density headwater population, tended to peak in mid-sized streams and declined slightly in the largest streams with the lowest densities. Our results provide support for the hypothesis that local density-dependent processes have a strong control on brook trout dynamics across the entire distribution gradient. However, the mechanisms of regulation likely shift from competition for limited food and space in headwater streams to

  16. Three-body effects from the density dependence of the neutron structure factor of gaseous 36 Ar at 140 K

    International Nuclear Information System (INIS)

    Magli, R.; Fredrikze, H.; Barocchi, F.

    1991-01-01

    We present an analysis of the density dependence of the static structure factor in low density 36 Ar gas at T = 140 K, from which we derive the three-body contribution. Within the experimental accuracy, the three-body contribution in the linear density expansion for the Fourier transform of the direct correlation function C(k) agrees, for 3 -1 , with theoretical calculations based on a pair potential and the Axilrod-Teller three-body potential, eventually modified for short-range effects; for k -1 the neutron diffraction data show a behaviour significantly different with respect to the theoretical predictions

  17. Symmetry energy of the nucleus in the relativistic Thomas-Fermi approach with density-dependent parameters

    Science.gov (United States)

    Haddad, S.

    2017-11-01

    The symmetry energy of a nucleus is determined in a local density approximation and integrating over the entire density distribution of the nucleus, calculated utilizing the relativistic density-dependent Thomas-Fermi approach. The symmetry energy is found to decrease with increasing neutron excess in the nucleus. The isovector coupling channel reduces the symmetry energy, and this effect increases with increased neutron excess. The isovector coupling channel increases the symmetry energy integral in ^{40}Ca and reduces it in ^{48}Ca, and the interplay between the isovector and the isoscalar channels of the nuclear force explains this isotope effect.

  18. THE TURBULENCE SPECTRUM OF MOLECULAR CLOUDS IN THE GALACTIC RING SURVEY: A DENSITY-DEPENDENT PRINCIPAL COMPONENT ANALYSIS CALIBRATION

    International Nuclear Information System (INIS)

    Roman-Duval, Julia; Jackson, James; Federrath, Christoph; Klessen, Ralf S.; Brunt, Christopher; Heyer, Mark

    2011-01-01

    Turbulence plays a major role in the formation and evolution of molecular clouds. Observationally, turbulent velocities are convolved with the density of an observed region. To correct for this convolution, we investigate the relation between the turbulence spectrum of model clouds, and the statistics of their synthetic observations obtained from principal component analysis (PCA). We apply PCA to spectral maps generated from simulated density and velocity fields, obtained from hydrodynamic simulations of supersonic turbulence, and from fractional Brownian motion (fBm) fields with varying velocity, density spectra, and density dispersion. We examine the dependence of the slope of the PCA pseudo-structure function, α PCA , on intermittency, on the turbulence velocity (β v ) and density (β n ) spectral indexes, and on density dispersion. We find that PCA is insensitive to β n and to the log-density dispersion σ s , provided σ s ≤ 2. For σ s > 2, α PCA increases with σ s due to the intermittent sampling of the velocity field by the density field. The PCA calibration also depends on intermittency. We derive a PCA calibration based on fBm structures with σ s ≤ 2 and apply it to 367 13 CO spectral maps of molecular clouds in the Galactic Ring Survey. The average slope of the PCA structure function, (α PCA ) = 0.62 ± 0.2, is consistent with the hydrodynamic simulations and leads to a turbulence velocity exponent of (β v ) = 2.06 ± 0.6 for a non-intermittent, low density dispersion flow. Accounting for intermittency and density dispersion, the coincidence between the PCA slope of the GRS clouds and the hydrodynamic simulations suggests β v ≅ 1.9, consistent with both Burgers and compressible intermittent turbulence.

  19. The maximal excess charge for a family of density-matrix-functional theories including Hartree-Fock and Müller theories

    Science.gov (United States)

    Kehle, Christoph

    2017-01-01

    We will give a proof that the maximal excess charge for an atom described by a family of density-matrix-functionals, which includes Hartree-Fock and Müller theories, is bounded by a universal constant. We will use the new technique introduced by Frank et al. [preprint arXiv:1608.05625 (2016)].

  20. A statistical model for estimation of fish density including correlation in size, space, time and between species from research survey data

    DEFF Research Database (Denmark)

    Nielsen, J. Rasmus; Kristensen, Kasper; Lewy, Peter

    2014-01-01

    Trawl survey data with high spatial and seasonal coverage were analysed using a variant of the Log Gaussian Cox Process (LGCP) statistical model to estimate unbiased relative fish densities. The model estimates correlations between observations according to time, space, and fish size and includes...

  1. Studies of the pressure dependence of the charge density distribution in cerium phosphide by the maximum-entropy method

    CERN Document Server

    Ishimatsu, N; Takata, M; Nishibori, E; Sakata, M; Hayashi, J; Shirotani, I; Shimomura, O

    2002-01-01

    The physical properties relating to 4f electrons in cerium phosphide, especially the temperature dependence and the isomorphous transition that occurs at around 10 GPa, were studied by means of x-ray powder diffraction and charge density distribution maps derived by the maximum-entropy method. The compressibility of CeP was exactly determined using a helium pressure medium and the anomaly that indicated the isomorphous transition was observed in the compressibility. We also discuss the anisotropic charge density distribution of Ce ions and its temperature dependence.

  2. On local strong solutions to the three-dimensional nonhomogeneous incompressible magnetohydrodynamic equations with density-dependent viscosity and vacuum

    Science.gov (United States)

    Song, Sisi

    2018-04-01

    This paper concerns the three-dimensional nonhomogeneous incompressible magnetohydrodynamic equations with density-dependent viscosity and vacuum on Ω \\subset R^3. The domain Ω \\subset R^3 is a general connected smooth one, either bounded or unbounded. In particular, the initial density can have compact support when Ω is unbounded. First, we obtain the local existence and uniqueness of strong solution to the three-dimensional nonhomogeneous incompressible magnetohydrodynamic equations without any compatibility condition assumed on the initial data. Then, we also prove the continuous dependence of strong solution on the initial data under an additional compatibility condition.

  3. Truncation scheme of time-dependent density-matrix approach II

    Energy Technology Data Exchange (ETDEWEB)

    Tohyama, Mitsuru [Kyorin University School of Medicine, Mitaka, Tokyo (Japan); Schuck, Peter [Institut de Physique Nucleaire, IN2P3-CNRS, Universite Paris-Sud, Orsay (France); Laboratoire de Physique et de Modelisation des Milieux Condenses, CNRS et Universite Joseph Fourier, Grenoble (France)

    2017-09-15

    A truncation scheme of the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy for reduced density matrices, where a three-body density matrix is approximated by two-body density matrices, is improved to take into account a normalization effect. The truncation scheme is tested for the Lipkin model. It is shown that the obtained results are in good agreement with the exact solutions. (orig.)

  4. Weakening density dependence from climate change and agricultural intensification triggers pest outbreaks: a 37-year observation of cotton bollworms

    Science.gov (United States)

    Ouyang, Fang; Hui, Cang; Ge, Saiying; Men, Xin-Yuan; Zhao, Zi-Hua; Shi, Pei-Jian; Zhang, Yong-Sheng; Li, Bai-Lian

    2014-01-01

    Understanding drivers of population fluctuation, especially for agricultural pests, is central to the provision of agro-ecosystem services. Here, we examine the role of endogenous density dependence and exogenous factors of climate and human activity in regulating the 37-year population dynamics of an important agricultural insect pest, the cotton bollworm (Helicoverpa armigera), in North China from 1975 to 2011. Quantitative time-series analysis provided strong evidence explaining long-term population dynamics of the cotton bollworm and its driving factors. Rising temperature and declining rainfall exacerbated the effect of agricultural intensification on continuously weakening the negative density dependence in regulating the population dynamics of cotton bollworms. Consequently, ongoing climate change and agricultural intensification unleashed the tightly regulated pest population and triggered the regional outbreak of H. armigera in 1992. Although the negative density dependence can effectively regulate the population change rate to fluctuate around zero at stable equilibrium levels before and after outbreak in the 1992, the population equilibrium jumped to a higher density level with apparently larger amplitudes after the outbreak. The results highlight the possibility for exogenous factors to induce pest outbreaks and alter the population regulating mechanism of negative density dependence and, thus, the stable equilibrium of the pest population, often to a higher level, posing considerable risks to the provision of agro-ecosystem services and regional food security. Efficient and timely measures of pest management in the era of Anthropocene should target the strengthening and revival of weakening density dependence caused by climate change and human activities. PMID:25535553

  5. Local environment and density-dependent feedbacks determine population growth in a forest herb.

    Science.gov (United States)

    Dahlgren, Johan P; Ostergård, Hannah; Ehrlén, Johan

    2014-12-01

    Linking spatial variation in environmental factors to variation in demographic rates is essential for a mechanistic understanding of the dynamics of populations. However, we still know relatively little about such links, partly because feedbacks via intraspecific density make them difficult to observe in natural populations. We conducted a detailed field study and investigated simultaneous effects of environmental factors and the intraspecific density of individuals on the demography of the herb Lathyrus vernus. In regression models of vital rates we identified effects associated with spring shade on survival and growth, while density was negatively correlated with these vital rates. Density was also negatively correlated with average individual size in the study plots, which is consistent with self-thinning. In addition, average plant sizes were larger than predicted by density in plots that were less shaded by the tree canopy, indicating an environmentally determined carrying capacity. A size-structured integral projection model based on the vital rate regressions revealed that the identified effects of shade and density were strong enough to produce differences in stable population sizes similar to those observed in the field. The results illustrate how the local environment can determine dynamics of populations and that intraspecific density may have to be more carefully considered in studies of plant demography and population viability analyses of threatened species. We conclude that demographic approaches incorporating information about both density and key environmental factors are powerful tools for understanding the processes that interact to determine population dynamics and abundances.

  6. Changes in density of aluminium, lead and zinc melts dependent on temperature

    International Nuclear Information System (INIS)

    Kazachkov, S.P.; Kochegura, N.M.; Markovskij, E.A.

    1979-01-01

    Density of aluminium, lead and zinc in various aggregate states has been studied in a wide temperature range. The density of the above metals was found to manifest temperature hysteresis after melting and cyclic change at the temperature of melting and crystallization. These phenomena are in agreement with the Stuart model of liquid state

  7. Analysis of physical mechanisms underlying density-dependent transport in porous media

    NARCIS (Netherlands)

    Landman, A.J.

    2005-01-01

    In this thesis, the interaction between (large) density gradients and flow and transport in porous media is studied. Large gradients in the density of groundwater exist for example near deep salt rock formations, which are considered as possible long-term storage sites for radioactive waste.

  8. Wilderness experience quality: Effects of use density depend on how experience is conceived

    Science.gov (United States)

    David N. Cole; Troy E. Hall

    2012-01-01

    Different conceptions of experience and experience quality can explain ambiguous relationships among use density, crowding, experience and experience quality. We employed multiple methods to quantify experiential dimensions at a popular lake in the Alpine Lakes Wilderness, WA. Comparing weekdays to weekends, when use density is typically four times as high, we assessed...

  9. Local environment and density-dependent feedbacks determine population growth in a forest herb

    DEFF Research Database (Denmark)

    Dahlgren, Johan Petter; Östergård, Hannah; Ehrlén, Johan

    2014-01-01

    Linking spatial variation in environmental factors to variation in demographic rates is essential for a mechanistic understanding of the dynamics of populations. However, we still know relatively little about such links, partly because feedbacks via intraspecific density make them difficult...... shade on survival and growth, while density was negatively correlated with these vital rates. Density was also negatively correlated with average individual size in the study plots, which is consistent with self-thinning. In addition, average plant sizes were larger than predicted by density in plots...... similar to those observed in the field. The results illustrate how the local environment can determine dynamics of populations and that intraspecific density may have to be more carefully considered in studies of plant demography and population viability analyses of threatened species. We conclude...

  10. GaAs Refractive Index Dependence On Carrier Density and Optimizing Terahertz Devices

    Science.gov (United States)

    Kim, Christopher; Wu, Dong Ho; Graber, Benjamin

    GaAs is used for various applications, including high speed transistors, high-efficiency photovoltaic cells, electro-optics and terahertz (THz) emitters and detectors. To date, information on the refractive index of GaAs is available only over a limited wave spectrum of 0.2-17um, where the refractive index varies from 1.3 to 5.0. As detailed information on the refractive index of GaAs at THz frequencies is not available or inadequate for our effort to develop an improved GaAs-based THz emitter, we experimentally investigated the behavior of the refractive index of GaAs for different charge carrier densities, especially with or without the presence of surface plasma. Using a Time Domain THz Spectrometer, which is capable of measuring THz pulses containing a wave spectrum over 100-3000um with a time accuracy better than 6 femtoseconds, we measured the delay of THz pulses traversing through a GaAs substrate of known thickness while modulating the charge carrier concentration. From the experimental data we estimated the refractive index for THz frequencies to vary from 3.5 to 3.8 for different charge carrier concentrations. We will discuss details of our experiments and implications of our experimental results, especially for our GaAs-based THz devices.

  11. Effects of density dependent larval competition on the life history traits of Aedes aegypti and Aedes albopictus (Diptera: Culicidae

    Directory of Open Access Journals (Sweden)

    Sampa Banerjee

    2017-06-01

    Full Text Available Consequences of larval competition at the population level provide explanation for the differences in relative abundance of Aedes aegypti and Aedes albopictus in different geographical regions. The outcome of competition is assessed through the estimates of the life history traits as a response to varying density and resource available for larval development. In the present study, variations in the life history traits due to density-dependent intra- and inter- specific competition involving A. aegypti and A. albopictus were assessed following the minimalist model. The instar-I larvae (0-day old F2 generation of both Aedes species were reared to the adult stages using the initial rearing density of 1, 2, 4 and 6 (individuals/10ml in multiple replicates. The age at pupation, pupal weight, adult weight and adult wing length of the individuals were considered as the response variables and surrogates of estimating the competitive interactions. Density dependent variations in the competitive interactions were evident for both the mosquitoes with reference to the selected life history traits. In A. aegypti, the life history traits varied with the levels of competition, which was not observed for A. albopictus. Although the density levels considered in the present instance were lower than in earlier studies, the observations were similar, with A. albopictus being competitively superior. It appears that irrespective of the density levels, interspecific competition affects A. aegypti and thus may bear population level consequences and overall abundance in the areas where both species are present.

  12. [The assessment of the dependence between antigen CA 125 and nicotinism in patients with benign ovarian tumors including endometrial cysts].

    Science.gov (United States)

    Posadzka, Ewa; Jach, Robert; Babczyk, Dorota; Knafel, Anna; Pityński, Kazimierz

    2014-01-01

    Cancer antigen CA-125 is a marker that is primarily used to differentiate benign from malignant tumors as well as to monitor response to ovarian cancer treatment. Taken as a separate marker, it displays low sensitivity and specificity in ovarian cancer diagnosis; however, in combination with other markers it may be successfully applied especially in postmenopausal women. Elevated CA-125 levels in blood serum indicate cancerous as well as non-cancerous diseases. Research aiming to determine environmental factors that may have influence on antigen CA-125 level, and thus on the assessment of this marker's application in gynecological and oncological diseases continues. the aim of the present research is an attempt to estimate the influence of nicotinism on antigen CA-125 in blood serum in patients with diagnosed benign ovarian tumors including endometrial cysts. 174 women aged 16-85 years with diagnosed benign ovarian tumor were qualified for the study. In all patients level of antigen CA-125 in blood serum was assessed preoperatively and nicotinism history was taken. Also transvaginal ultrasound was performed to obtain preliminary diagnosis. Smoking and non-smoking patients were classified into two groups, namely of those with histopathologically confirmed cysts of endometrial type and those with non-endometrial benign ovarian tumors. statistical analysis did not prove any dependence between the CS-125 antigen level and nicotinism in any of these groups. Also additional analysis with division into premenopausal and postmenopausal patients did not determine any statistically significant dependence. Nicotinism does not significantly influence the CA-125 antigen level in patients with benign However, the connection between the addiction severity and its influence on antigen CA-125 in blood serum cannot be excluded. ovarian tumors or endometrial cysts.

  13. Gray Matter Density Negatively Correlates with Duration of Heroin Use in Young Lifetime Heroin-Dependent Individuals

    Science.gov (United States)

    Yuan, Yi; Zhu, Zude; Shi, Jinfu; Zou, Zhiling; Yuan, Fei; Liu, Yijun; Lee, Tatia M. C.; Weng, Xuchu

    2009-01-01

    Numerous studies have documented cognitive impairments and hypoactivity in the prefrontal and anterior cingulate cortices in drug users. However, the relationships between opiate dependence and brain structure changes in heroin users are largely unknown. In the present study, we measured the density of gray matter (DGM) with voxel-based…

  14. Density dependence in flower visitation rates of cockroach-pollinated Clusia blattophila on the Nouragues inselberg, French Guiana

    Czech Academy of Sciences Publication Activity Database

    Vlasáková, Blanka

    2015-01-01

    Roč. 31, Part 1 (2015), s. 95-98 ISSN 0266-4674 R&D Projects: GA ČR GPP505/12/P039 Institutional support: RVO:67985939 Keywords : Clusia * ockroach * density dependence Subject RIV: EF - Botanics Impact factor: 0.975, year: 2015

  15. Bone tissue stiffness in the mandibular condyle is dependent on the direction and density of the cancellous structure.

    NARCIS (Netherlands)

    Eijden, T.M. van; Ruijven, L.J. van; Giesen, E.B.W.

    2004-01-01

    Variation in the apparent stiffness of cancellous bone is generally ascribed to variation in cancellous structure and density, while the bone tissue stiffness is assumed to be constant. The purpose of the present study was to examine whether the bone tissue stiffness is dependent on the direction

  16. Density-dependent reproductive and vegetative allocation in the aquatic plant Pistia stratiotes (Araceae

    Directory of Open Access Journals (Sweden)

    Flávia Freitas Coelho

    2005-09-01

    Full Text Available Pistia stratiotes is an aquatic macrophyte that grows in temporary-ponds in the southern Pantanal, Brazil. It reproduces both sexually and asexually and is usually observed forming dense mats on the water surface, a condition favored by the plant’s vegetative reproduction coupled with an ability for rapid growth. In this study we examined the effect of densely crowded conditions on the production of reproductive and vegetative structures. In addition, we verified whether there is a trade-off between clonal growth and investment in sexual reproductive structures, and whether there is an allocation pattern with plant size. Individual plant biomass and the number of the rosettes producing sexual reproductive structures and vegetative growth structures both increased with density. Increase in plant size resulted in increased proportional allocation to sexual reproductive structures and vegetative growth structures. Allocation of biomass to reproduction did not occur at the expense of clonal growth. Thus, the density response appears as a increase of rosettes producing sexual reproductive structures and vegetative growth structures. Therefore, long leaves and stolons may be adaptive under densely crowded conditions where competition for light is intense. An important aspect in the study of trade-offs is the size-dependency of the allocation patterns .Usually, larger plants produce more biomass. Therefore, larger plants can allocate more biomass to both vegetative and sexual reproduction than smaller plants and thus show a positive correlation between both traits rather than the expected negative one. Rev. Biol. Trop. 53(3-4: 369-376. Epub 2005 Oct 3.Pistias strariotes es una macrófita acuática que crece en charcas estacionales en el Pantanal sureño de Brasil. Se reproduce tanto sexual como asexualmente y se obsrva generalmente que forma densas parches sobre la superficie del agua, una condicion que favorecida por la reproduccion vegetativa de la

  17. Seed yield and protein content in sunflower depending on stand density

    Directory of Open Access Journals (Sweden)

    Balalić Igor M.

    2016-01-01

    Full Text Available The aim of this research was to investigate the effect of stand density on seed yield and protein content in sunflower hybrids. The field experiment was carried out at Rimski Šančevi location. Six NS sunflower hybrids were examined. Five hybrids are confectionery (NS Goliat, NS Slatki, NS Gricko, Vranac and Cepko, and one is used for bird food (NS-H-6485. The trial was arranged as randomized complete block design (RCBD with four replications. Sowing was done with six different densities (from 20,000 to 70,000 plants per hectare, with an increment of 10,000 plants per hectare. Analysis of variance (ANOVA showed that the effect of hybrid, stand density and hybrid × stand density interation were highly significant for seed yield and protein content. The highest seed yield, on the basis of average for all densities, was found in NS-H-6485 (4.77 t ha-1 and in NS Gricko (4.43 t ha-1. Average seed yield of hybrids significantly increased up to 50,000 plants per ha-1, when it reached the value of 4.50 t ha-1, and then decreased. Significantly higher protein content, taking into account all stand densities, showed hybrid Cepko (16.94%. Protein content, above the overall average value, was achieved in hybrid Vranac (16.11%. The high­est protein content in the average for all six hybrids was at the lowest stand density (20,000 plants per ha-1, and then decreased up to higher densities. The results showed that stand density had significant effect on seed yield and protein content in sunflower hybrids. [Projekat Ministarstva nauke Republike Srbije, br. TR31025: The development of new cultivars and improving the technology of producing oil plant species for different purposes

  18. Support of A Summer School Workshop and Workshop Focused on Theory and Applications of Time-Dependent Density Functional Theory

    Energy Technology Data Exchange (ETDEWEB)

    Maitra, Neepa

    2017-08-31

    The first US-based summer school and workshop on Time-Dependent Density Functional Theory (TDDFT) was held July 11-21, 2017 in Telluride, CO. This grant provided funding to enable 33 students to attend the school, specifically with lodging and registration fee reductions. TDDFT is increasingly used in computational molecular and materials science to calculate electronic-excitation spectra and dynamics in a wide variety of applications, including photocatalysis, photo-controlled bond dissociation, and light-induced charge transfer. Software development in this community targets multiple software packages, many of which are open source, such as octopus, NWchem and Qb@ll, which are the ones our school focused on. The goal of this first iteration was to create a home for a national community of scholars, including users and developers, with a deep understanding of TDDFT, its capabilities, limitations, and high-performance computing context. We used this opportunity to explore interest in such an event in the future and based on overwhelmingly positive feedback from students and teachers, we intend to hold a similar school+workshop every two years in the US, in order to maintain the high level of interest that we witnessed and the enthusiasm amongst participants.

  19. The effects of density-dependent form factors for (e, e'p) reaction in quasi-elastic region

    Energy Technology Data Exchange (ETDEWEB)

    Kim, K.S. [Korea Aerospace University, School of Liberal Arts and Science, Goyang (Korea, Republic of); Cheoun, Myung-Ki [Soongsil University, Department of Physics, Seoul (Korea, Republic of); Kim, Hungchong [Kookmin University, Department of General Education, Seoul (Korea, Republic of); So, W.Y. [Kangwon National University at Dogye, Department of Radiological Science, Samcheok (Korea, Republic of)

    2016-04-15

    Within the framework of a relativistic single particle model, the effects of density-dependent electromagnetic form factors on the exclusive (e, e'p) reaction are investigated in the quasi-elastic region. The density-dependent electromagnetic form factors are generated from a quark-meson coupling model and used to calculate the cross sections in two different densities, either at the normal density of ρ{sub 0} ∝ 0.15 fm{sup -3} or at the lower density, 0.5ρ{sub 0}. Then these cross sections are analyzed in the two different kinematics: One is that the momentum of the outgoing nucleon is along the momentum transfer. The other is that the angle between the momentum of the outgoing nucleon and the momentum transfer is varied at fixed magnitude of the momentum of the outgoing nucleon. Our theoretical differential reduced cross sections are compared with the NIKHEF data for the {sup 208}Pb(e, e'p) reaction, which is related to the probability that a bound nucleon from a given orbit can be knocked-out of the nucleus. The effects of the density-dependent form factors increase the differential cross sections for both knocked-out proton and neutron by an amount of a few percent. Moreover they are shown to be almost the same within only a few percent, i.e., nearly independent of the shell location of knockout nucleons. These results are quite consistent with the characteristics of double magic nuclei which have relatively sharp smearing in the density distribution. (orig.)

  20. Quantum electrodynamical time-dependent density-functional theory for many-electron systems on a lattice

    Science.gov (United States)

    Farzanehpour, M.; Tokatly, I. V.

    2014-11-01

    We present a rigorous formulation of the time-dependent density-functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic mode, which is equivalent to the single mode spin-boson model or the quantum Rabi model. For this system we prove that the electron-photon wave function is a unique functional of the electronic density and the expectation value of the photonic coordinate, provided the initial state and the density satisfy a set of well defined conditions. Then we generalize the formalism to many interacting electrons on a lattice coupled to multiple photonic modes and prove the general mapping theorem. We also show that for a system evolving from the ground state of a lattice Hamiltonian any density with a continuous second time derivative is locally v representable.

  1. Agricultural irrigation mediates climatic effects and density dependence in population dynamics of Chinese striped hamster in North China Plain.

    Science.gov (United States)

    Yan, Chuan; Xu, Lei; Xu, Tongqin; Cao, Xiaoping; Wang, Fusheng; Wang, Shuqing; Hao, Shoushen; Yang, Hefang; Zhang, Zhibin

    2013-03-01

    Several studies show that climatic (extrinsic) factors can interact with density-dependent (intrinsic) factors to alter long-term population dynamics, yet there is a surprising lack of investigations of how anthropogenic disturbance modifies such dynamics. Such interactions could be especially important in agricultural systems subject to climate change. We investigated the effects of density dependence, climate, recurrent disturbance from flood irrigation and their interactions on the population dynamics of an important rodent pest, the Chinese striped hamster (Cricetulus barabensis), over 27 years in the croplands of the North China Plain. Strong density-dependent feedbacks occurred at both annual and seasonal scales. While warmer weather increased population sizes in nonbreeding seasons, this effect was counteracted by the negative effect of flood irrigation in breeding seasons. Precipitation showed significant positive effects in nonbreeding seasons, but negative effects in breeding seasons. There were important interactions between intrinsic dynamics, extrinsic dynamics and disturbance. Low temperature significantly increased the strength of density dependence in nonbreeding seasons, whereas intensification of flood irrigation area significantly increased the strength of density dependence but reduced the effect of summer precipitation in breeding seasons. Overall climate change is expected to increase population levels, but anthropogenic disturbance from flood irrigation will help prevent long-term population increases. The interactions between anthropogenic disturbance and both intrinsic and extrinsic (weather-driven) population dynamics caution that we need to consider anthropogenic disturbance as an integral component of population responses to climate change. © 2012 The Authors. Journal of Animal Ecology © 2012 British Ecological Society.

  2. Concentration Dependences of the Surface Tension and Density of Solutions of Acetone-Ethanol-Water Systems at 293 K

    Science.gov (United States)

    Dadashev, R. Kh.; Dzhambulatov, R. S.; Mezhidov, V. Kh.; Elimkhanov, D. Z.

    2018-05-01

    Concentration dependences of the surface tension and density of solutions of three-component acetone-ethanol-water systems and the bounding binary systems at 273 K are studied. The molar volume, adsorption, and composition of surface layers are calculated. Experimental data and calculations show that three-component solutions are close to ideal ones. The surface tensions of these solutions are calculated using semi-empirical and theoretical equations. Theoretical equations qualitatively convey the concentration dependence of surface tension. A semi-empirical method based on the Köhler equation allows us to predict the concentration dependence of surface tension within the experimental error.

  3. Density-dependent adaptive resistance allows swimming bacteria to colonize an antibiotic gradient

    NARCIS (Netherlands)

    Hol, F.J.H.; Hubert, A.W.R.; Dekker, C.; Keymer Vergara, J.E.

    2016-01-01

    During antibiotic treatment, antibiotic concentration gradients develop. Little is know regarding the effects of antibiotic gradients on populations of nonresistant bacteria. Using a microfluidic device, we show that high-density motile Escherichia coli populations composed of nonresistant

  4. Size-dependent nonlinear bending of micro/nano-beams made of nanoporous biomaterials including a refined truncated cube cell

    Science.gov (United States)

    Sahmani, S.; Aghdam, M. M.

    2017-12-01

    Morphology and pore size plays an essential role in the mechanical properties as well as the associated biological capability of a porous structure made of biomaterials. The objective of the current study is to predict the Young's modulus and Poisson's ratio of nanoporous biomaterials including refined truncated cube cells based on a hyperbolic shear deformable beam model. Analytical relationships for the mechanical properties of nanoporous biomaterials are given as a function of the refined cell's dimensions. After that, the size dependency in the nonlinear bending behavior of micro/nano-beams made of such nanoporous biomaterials is analyzed using the nonlocal strain gradient elasticity theory. It is assumed that the micro/nano-beam has one movable end under axial compression in conjunction with a uniform distributed lateral load. The Galerkin method together with an improved perturbation technique is employed to propose explicit analytical expression for nonlocal strain gradient load-deflection curves of the micro/nano-beams made of nanoporous biomaterials subjected to uniform transverse distributed load. It is found that through increment of the pore size, the micro/nano-beam will undergo much more deflection corresponding to a specific distributed load due to the reduction in the stiffness of nanoporous biomaterial. This pattern is more prominent for lower value of applied axial compressive load at the free end of micro/nano-beam.

  5. Dependence of intermittent density fluctuations on collisionality in TJ-K

    Energy Technology Data Exchange (ETDEWEB)

    Reuther, Kyle; Garland, Stephen; Ramisch, Mirko [Institut fuer Grenzflaechenverfahrenstechnikund Plasmatechnologie, Universitaet Stuttgart (Germany); Manz, Peter [Physik-Department E28, Technische Universitaet Muenchen, Garching (Germany)

    2016-07-01

    Particle and heat transport losses due to edge turbulence are well known phenomena commonly seen in toroidal magnetic confinement devices. Furthermore in the scrape-off layer (SOL), turbulent density fluctuations are often observed to be intermittent and dominate particle transport to the vessel walls. In the adiabatic limit (small collisionality), of the two-field Hasegawa-Wakatani model, simulated turbulent density fluctuations are observed to couple to potential fluctuations and exhibit Gaussian behavior. However, in the hydrodynamic limit (large collisionality) the density and potential decouple. As a result, the density becomes passively advected, evolves towards the vorticity, and exhibits intermittent behavior. The relationship between collisionality and intermittency is investigated experimentally at the stellarator TJ-K. To vary the plasma collisionality, which is related to electron density and temperature, parameters such as gas type, neutral gas pressure, magnetic field, and heating power are varied. Radial profiles of plasma density, temperature, floating potential, and vorticity are recorded via a scanning 7-tip Langmuir probe array. First results are presented.

  6. Which species will successfully track climate change? The influence of intraspecific competition and density dependent dispersal on range shifting dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Best, A.S.; Johst, K.; Muenkemueller, T.; Travis, J.M.J.

    2007-09-15

    Understanding the ability of species to shift their geographic range is of considerable importance given the current period of rapid climate change. Furthermore, a greater understanding of the spatial population dynamics underlying range shifting is required to complement the advances made in climate niche modelling. A simulation model is developed which incorporates three key features that have been largely overlooked in studies of range shifting dynamics: the form of intraspecific competition, density dependent dispersal and the transient dynamics of habitat patches. The results show that the exact shape of the response depends critically on both local and patch dynamics. Species whose intraspecific competition is contest based are more vulnerable than those whose competition is scramble based. Contesters are especially sensitive when combined with density dependent dispersal. Species living in patches whose carrying capacity grows slowly are also susceptible to rapid shifts of environmental conditions. A complementary analytic approach further highlights the importance of intraspecific competition. (au)

  7. Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework

    Energy Technology Data Exchange (ETDEWEB)

    Morzan, Uriel N.; Ramírez, Francisco F.; Scherlis, Damián A., E-mail: damian@qi.fcen.uba.ar, E-mail: mcgl@qb.ffyb.uba.ar [Departamento de Química Inorgánica, Analítica y Química Física/INQUIMAE, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. II, Buenos Aires (C1428EHA) (Argentina); Oviedo, M. Belén; Sánchez, Cristián G. [Departamento de Matemática y Física, Facultad de Ciencias Químicas, INFIQC, Universidad Nacional de Córdoba, Ciudad Universitaria, X5000HUA Córdoba (Argentina); Lebrero, Mariano C. González, E-mail: damian@qi.fcen.uba.ar, E-mail: mcgl@qb.ffyb.uba.ar [Instituto de Química y Fisicoquímica Biológicas, IQUIFIB, CONICET (Argentina)

    2014-04-28

    This article presents a time dependent density functional theory (TDDFT) implementation to propagate the Kohn-Sham equations in real time, including the effects of a molecular environment through a Quantum-Mechanics Molecular-Mechanics (QM-MM) hamiltonian. The code delivers an all-electron description employing Gaussian basis functions, and incorporates the Amber force-field in the QM-MM treatment. The most expensive parts of the computation, comprising the commutators between the hamiltonian and the density matrix—required to propagate the electron dynamics—, and the evaluation of the exchange-correlation energy, were migrated to the CUDA platform to run on graphics processing units, which remarkably accelerates the performance of the code. The method was validated by reproducing linear-response TDDFT results for the absorption spectra of several molecular species. Two different schemes were tested to propagate the quantum dynamics: (i) a leap-frog Verlet algorithm, and (ii) the Magnus expansion to first-order. These two approaches were confronted, to find that the Magnus scheme is more efficient by a factor of six in small molecules. Interestingly, the presence of iron was found to seriously limitate the length of the integration time step, due to the high frequencies associated with the core-electrons. This highlights the importance of pseudopotentials to alleviate the cost of the propagation of the inner states when heavy nuclei are present. Finally, the methodology was applied to investigate the shifts induced by the chemical environment on the most intense UV absorption bands of two model systems of general relevance: the formamide molecule in water solution, and the carboxy-heme group in Flavohemoglobin. In both cases, shifts of several nanometers are observed, consistently with the available experimental data.

  8. Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework

    Science.gov (United States)

    Morzan, Uriel N.; Ramírez, Francisco F.; Oviedo, M. Belén; Sánchez, Cristián G.; Scherlis, Damián A.; Lebrero, Mariano C. González

    2014-04-01

    This article presents a time dependent density functional theory (TDDFT) implementation to propagate the Kohn-Sham equations in real time, including the effects of a molecular environment through a Quantum-Mechanics Molecular-Mechanics (QM-MM) hamiltonian. The code delivers an all-electron description employing Gaussian basis functions, and incorporates the Amber force-field in the QM-MM treatment. The most expensive parts of the computation, comprising the commutators between the hamiltonian and the density matrix—required to propagate the electron dynamics—, and the evaluation of the exchange-correlation energy, were migrated to the CUDA platform to run on graphics processing units, which remarkably accelerates the performance of the code. The method was validated by reproducing linear-response TDDFT results for the absorption spectra of several molecular species. Two different schemes were tested to propagate the quantum dynamics: (i) a leap-frog Verlet algorithm, and (ii) the Magnus expansion to first-order. These two approaches were confronted, to find that the Magnus scheme is more efficient by a factor of six in small molecules. Interestingly, the presence of iron was found to seriously limitate the length of the integration time step, due to the high frequencies associated with the core-electrons. This highlights the importance of pseudopotentials to alleviate the cost of the propagation of the inner states when heavy nuclei are present. Finally, the methodology was applied to investigate the shifts induced by the chemical environment on the most intense UV absorption bands of two model systems of general relevance: the formamide molecule in water solution, and the carboxy-heme group in Flavohemoglobin. In both cases, shifts of several nanometers are observed, consistently with the available experimental data.

  9. Non-linear density-dependent effects of an intertidal ecosystem engineer.

    Science.gov (United States)

    Harley, Christopher D G; O'Riley, Jaclyn L

    2011-06-01

    Ecosystem engineering is an important process in a variety of ecosystems. However, the relationship between engineer density and engineering impact remains poorly understood. We used experiments and a mathematical model to examine the role of engineer density in a rocky intertidal community in northern California. In this system, the whelk Nucella ostrina preys on barnacles (Balanus glandula and Chthamalus dalli), leaving empty barnacle tests as a resource (favorable microhabitat) for other species. Field experiments demonstrated that N. ostrina predation increased the availability of empty tests of both barnacle species, reduced the density of the competitively dominant B. glandula, and indirectly increased the density of the competitively inferior C. dalli. Empty barnacle tests altered microhabitat humidity, but not temperature, and presumably provided a refuge from wave action. The herbivorous snail Littorina plena was positively associated with empty test availability in both observational comparisons and experimental manipulations of empty test availability, and L. plena density was elevated in areas with foraging N. ostrina. To explore the effects of variation in N. ostrina predation, we constructed a demographic matrix model for barnacles in which we varied predation intensity. The model predicted that number of available empty tests increases with predation intensity to a point, but declines when predation pressure was strong enough to severely reduce adult barnacle densities. The modeled number of available empty tests therefore peaked at an intermediate level of N. ostrina predation. Non-linear relationships between engineer density and engineer impact may be a generally important attribute of systems in which engineers influence the population dynamics of the species that they manipulate.

  10. Quark matter and quark stars in strong magnetic fields at finite temperature within the confined-isospin-density-dependent mass model

    Science.gov (United States)

    Chu, Peng-Cheng; Li, Xiao-Hua; Ma, Hong-Yang; Wang, Bin; Dong, Yu-Min; Zhang, Xiao-Min

    2018-03-01

    We study the properties of strange quark matter (SQM) and quark stars (QSs) in strong magnetic fields within the extended confined isospin-density-dependent mass (CIDDM) model including the temperature dependence of the equivalent mass for quarks. The quark symmetry energy, quark symmetry free energy, and the equation of state (EOS) of SQM in constant magnetic fields at finite temperature are investigated, and it is found that including the temperature dependence in CIDDM model and considering strong magnetic fields can both significantly influence the properties of the SQM and the maximum mass of quark stars. Using the density-dependent magnetic field and assuming two extreme cases for the magnetic field orientation in QSs (the radial orientation in which the local magnetic fields are along the radial direction and the transverse orientation in which the local magnetic fields are randomly oriented but perpendicular to the radial orientation), we analyze the mass-radius relations for different stages of the protoquark stars (PQSs) along the star evolution. Our results indicate that the maximum mass of magnetized PQSs may depend on not only the strength distribution and the orientation of the magnetic fields inside the PQSs, but also the heating process and the cooling process in the star evolution.

  11. Combining Density Functional Theory and Green's Function Theory: Range-Separated, Nonlocal, Dynamic, and Orbital-Dependent Hybrid Functional.

    Science.gov (United States)

    Kananenka, Alexei A; Zgid, Dominika

    2017-11-14

    We present a rigorous framework which combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short- and long-range components. Short-range contribution to the total energy and exchange-correlation potential is provided by a density functional approximation, while the long-range contribution is calculated using an explicit many-body Green's function method. Such a hybrid results in a nonlocal, dynamic, and orbital-dependent exchange-correlation functional of a single-particle Green's function. In particular, we present a range-separated hybrid functional called srSVWN5-lrGF2 which combines the local-density approximation and the second-order Green's function theory. We illustrate that similarly to density functional approximations, the new functional is weakly basis-set dependent. Furthermore, it offers an improved description of the short-range dynamic correlation. The many-body contribution to the functional mitigates the many-electron self-interaction error present in many density functional approximations and provides a better description of molecular properties. Additionally, we illustrate that the new functional can be used to scale down the self-energy and, therefore, introduce an additional sparsity to the self-energy matrix that in the future can be exploited in calculations for large molecules or periodic systems.

  12. Time-dependent reduced density matrix functional theory applied to laser-driven, correlated two-electron dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Brics, Martins; Kapoor, Varun; Bauer, Dieter [Institut fuer Physik, Universitaet Rostock, 18051 Rostock (Germany)

    2013-07-01

    Time-dependent density functional theory (TDDFT) with known and practicable exchange-correlation potentials does not capture highly correlated electron dynamics such as single-photon double ionization, autoionization, or nonsequential ionization. Time-dependent reduced density matrix functional theory (TDRDMFT) may remedy these problems. The key ingredients in TDRDMFT are the natural orbitals (NOs), i.e., the eigenfunctions of the one-body reduced density matrix (1-RDM), and the occupation numbers (OCs), i.e., the respective eigenvalues. The two-body reduced density matrix (2-RDM) is then expanded in NOs, and equations of motion for the NOs can be derived. If the expansion coefficients of the 2-RDM were known exactly, the problem at hand would be solved. In practice, approximations have to be made. We study the prospects of TDRDMFT following a top-down approach. We solve the exact two-electron time-dependent Schroedinger equation for a model Helium atom in intense laser fields in order to study highly correlated phenomena such as the population of autoionizing states or single-photon double ionization. From the exact wave function we calculate the exact NOs, OCs, the exact expansion coefficients of the 2-RDM, and the exact potentials in the equations of motion. In that way we can identify how many NOs and which level of approximations are necessary to capture such phenomena.

  13. Epidermal growth factor receptor mediated proliferation depends on increased lipid droplet density regulated via a negative regulatory loop with FOXO3/Sirtuin6

    International Nuclear Information System (INIS)

    Penrose, Harrison; Heller, Sandra; Cable, Chloe; Makboul, Rania; Chadalawada, Gita; Chen, Ying; Crawford, Susan E.; Savkovic, Suzana D.

    2016-01-01

    The proliferation of colon cancer cells is mediated in part by epidermal growth factor receptor (EGFR) signaling and requires sustained levels of cellular energy to meet its high metabolic needs. Intracellular lipid droplets (LDs) are a source of energy used for various cellular functions and they are elevated in density in human cancer, yet their regulation and function are not well understood. Here, in human colon cancer cells, EGF stimulates increases in LD density, which depends on EGFR expression and activation as well as the individual cellular capacity for lipid synthesis. Increases in LDs are blockaded by inhibition of PI3K/mTOR and PGE2 synthesis, supporting their dependency on select upstream pathways. In colon cancer cells, silencing of the FOXO3 transcription factor leads to down regulation of SIRT6, a negative regulator of lipid synthesis, and consequent increases in the LD coat protein PLIN2, revealing that increases in LDs depend on loss of FOXO3/SIRT6. Moreover, EGF stimulates loss of FOXO3/SIRT6, which is blockaded by the inhibition of upstream pathways as well as lipid synthesis, revealing existence of a negative regulatory loop between LDs and FOXO3/SIRT6. Elevated LDs are utilized by EGF treatment and their depletion through the inhibition of lipid synthesis or silencing of PLIN2 significantly attenuates proliferation. This novel mechanism of proliferative EGFR signaling leading to elevated LD density in colon cancer cells could potentially be therapeutically targeted for the treatment of tumor progression. - Highlights: • In colon cancer cells, EGFR activation leads to increases in LD density. • EGFR signaling includes PI3K/mTOR and PGE2 leading to lipid synthesis. • Increases in LDs are controlled by a negative regulatory loop with FOXO3/SIRT6. • EGFR mediated colon cancer cell proliferation depends on increased LD density.

  14. Epidermal growth factor receptor mediated proliferation depends on increased lipid droplet density regulated via a negative regulatory loop with FOXO3/Sirtuin6

    Energy Technology Data Exchange (ETDEWEB)

    Penrose, Harrison; Heller, Sandra; Cable, Chloe [Department of Pathology and Laboratory Medicine, Tulane University School of Medicine, 1430 Tulane Ave SL-79, New Orleans, LA 70112 (United States); Makboul, Rania [Department of Pathology and Laboratory Medicine, Tulane University School of Medicine, 1430 Tulane Ave SL-79, New Orleans, LA 70112 (United States); Pathology Department, Assiut University, Assiut (Egypt); Chadalawada, Gita; Chen, Ying [Department of Pathology and Laboratory Medicine, Tulane University School of Medicine, 1430 Tulane Ave SL-79, New Orleans, LA 70112 (United States); Crawford, Susan E. [Department of Pathology, Saint Louis University School of Medicine, 1402 South Grand Blvd, Saint Louis, MO 63104 (United States); Savkovic, Suzana D., E-mail: ssavkovi@tulane.edu [Department of Pathology and Laboratory Medicine, Tulane University School of Medicine, 1430 Tulane Ave SL-79, New Orleans, LA 70112 (United States)

    2016-01-15

    The proliferation of colon cancer cells is mediated in part by epidermal growth factor receptor (EGFR) signaling and requires sustained levels of cellular energy to meet its high metabolic needs. Intracellular lipid droplets (LDs) are a source of energy used for various cellular functions and they are elevated in density in human cancer, yet their regulation and function are not well understood. Here, in human colon cancer cells, EGF stimulates increases in LD density, which depends on EGFR expression and activation as well as the individual cellular capacity for lipid synthesis. Increases in LDs are blockaded by inhibition of PI3K/mTOR and PGE2 synthesis, supporting their dependency on select upstream pathways. In colon cancer cells, silencing of the FOXO3 transcription factor leads to down regulation of SIRT6, a negative regulator of lipid synthesis, and consequent increases in the LD coat protein PLIN2, revealing that increases in LDs depend on loss of FOXO3/SIRT6. Moreover, EGF stimulates loss of FOXO3/SIRT6, which is blockaded by the inhibition of upstream pathways as well as lipid synthesis, revealing existence of a negative regulatory loop between LDs and FOXO3/SIRT6. Elevated LDs are utilized by EGF treatment and their depletion through the inhibition of lipid synthesis or silencing of PLIN2 significantly attenuates proliferation. This novel mechanism of proliferative EGFR signaling leading to elevated LD density in colon cancer cells could potentially be therapeutically targeted for the treatment of tumor progression. - Highlights: • In colon cancer cells, EGFR activation leads to increases in LD density. • EGFR signaling includes PI3K/mTOR and PGE2 leading to lipid synthesis. • Increases in LDs are controlled by a negative regulatory loop with FOXO3/SIRT6. • EGFR mediated colon cancer cell proliferation depends on increased LD density.

  15. Antidot density dependence of magnetization reversal dynamics in ultrathin epitaxial Fe/GaAs(001)

    International Nuclear Information System (INIS)

    Moore, T A; Wastlbauer, G; Bland, J A C; Cambril, E; Natali, M; Decanini, D; Chen, Y

    2004-01-01

    Easy axis dynamic magneto-optic Kerr effect loops have been measured from ultrathin (2 nm) epitaxial Fe/GaAs(001) films patterned with arrays of 1 μm square antidots of different densities (antidot spacings 10-50 μm). The applied field was sinusoidal with frequency f = 0.01 Hz-2.3 kHz. A study of dynamic coercivity H c * as a function of f reveals an intermediate dynamic regime (20 Hz c * that is suppressed at high antidot density. The dip is attributed to timescale matching of the sweeping applied field with the domain wall propagation in the film. Suppression of the dip is explained by an increase of domain nucleation in the higher antidot density films in the intermediate dynamic regime. (letter to the editor)

  16. Density-dependent adaptive resistance allows swimming bacteria to colonize an antibiotic gradient.

    Science.gov (United States)

    Hol, Felix J H; Hubert, Bert; Dekker, Cees; Keymer, Juan E

    2016-01-01

    During antibiotic treatment, antibiotic concentration gradients develop. Little is know regarding the effects of antibiotic gradients on populations of nonresistant bacteria. Using a microfluidic device, we show that high-density motile Escherichia coli populations composed of nonresistant bacteria can, unexpectedly, colonize environments where a lethal concentration of the antibiotic kanamycin is present. Colonizing bacteria establish an adaptively resistant population, which remains viable for over 24 h while exposed to the antibiotic. Quantitative analysis of multiple colonization events shows that collectively swimming bacteria need to exceed a critical population density in order to successfully colonize the antibiotic landscape. After colonization, bacteria are not dormant but show both growth and swimming motility under antibiotic stress. Our results highlight the importance of motility and population density in facilitating adaptive resistance, and indicate that adaptive resistance may be a first step to the emergence of genetically encoded resistance in landscapes of antibiotic gradients.

  17. Time dependent human hip joint lubrication for periodic motion with stochastic asymmetric density function.

    Science.gov (United States)

    Wierzcholski, Krzysztof

    2014-01-01

    The present paper is concerned with the calculation of the human hip joint parameters for periodic, stochastic unsteady, motion with asymmetric probability density function for gap height. The asymmetric density function indicates that the stochastic probabilities of gap height decreasing are different in comparison with the probabilities of the gap height increasing. The models of asymmetric density functions are considered on the grounds of experimental observations. Some methods are proposed for calculation of pressure distributions and load carrying capacities for unsteady stochastic conditions in a super thin layer of biological synovial fluid inside the slide biobearing gap limited by a spherical bone acetabulum. Numerical calculations are performed in Mathcad 12 Professional Program, by using the method of finite differences. This method assures stability of numerical solutions of partial differential equations and gives proper values of pressure and load carrying capacity forces occurring in human hip joints.

  18. Charge Transfer Enhancement in the D-π-A Type Porphyrin Dyes: A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) Study.

    Science.gov (United States)

    Kang, Guo-Jun; Song, Chao; Ren, Xue-Feng

    2016-11-25

    The electronic geometries and optical properties of two D-π-A type zinc porphyrin dyes (NCH₃-YD2 and TPhe-YD) were systematically investigated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to reveal the origin of significantly altered charge transfer enhancement by changing the electron donor of the famous porphyrin-based sensitizer YD2-o-C8. The molecular geometries and photophysical properties of dyes before and after binding to the TiO₂ cluster were fully investigated. From the analyses of natural bond orbital (NBO), extended charge decomposition analysis (ECDA), and electron density variations (Δρ) between the excited state and ground state, it was found that the introduction of N(CH₃)₂ and 1,1,2-triphenylethene groups enhanced the intramolecular charge-transfer (ICT) character compared to YD2-o-C8. The absorption wavelength and transition possess character were significantly influenced by N(CH₃)₂ and 1,1,2-triphenylethene groups. NCH₃-YD2 with N(CH₃)₂ groups in the donor part is an effective way to improve the interactions between the dyes and TiO₂ surface, light having efficiency (LHE), and free energy change (ΔG inject ), which is expected to be an efficient dye for use in dye-sensitized solar cells (DSSCs).

  19. Charge Transfer Enhancement in the D-π-A Type Porphyrin Dyes: A Density Functional Theory (DFT and Time-Dependent Density Functional Theory (TD-DFT Study

    Directory of Open Access Journals (Sweden)

    Guo-Jun Kang

    2016-11-01

    Full Text Available The electronic geometries and optical properties of two D-π-A type zinc porphyrin dyes (NCH3-YD2 and TPhe-YD were systematically investigated by density functional theory (DFT and time-dependent density functional theory (TD-DFT to reveal the origin of significantly altered charge transfer enhancement by changing the electron donor of the famous porphyrin-based sensitizer YD2-o-C8. The molecular geometries and photophysical properties of dyes before and after binding to the TiO2 cluster were fully investigated. From the analyses of natural bond orbital (NBO, extended charge decomposition analysis (ECDA, and electron density variations (Δρ between the excited state and ground state, it was found that the introduction of N(CH32 and 1,1,2-triphenylethene groups enhanced the intramolecular charge-transfer (ICT character compared to YD2-o-C8. The absorption wavelength and transition possess character were significantly influenced by N(CH32 and 1,1,2-triphenylethene groups. NCH3-YD2 with N(CH32 groups in the donor part is an effective way to improve the interactions between the dyes and TiO2 surface, light having efficiency (LHE, and free energy change (ΔGinject, which is expected to be an efficient dye for use in dye-sensitized solar cells (DSSCs.

  20. Dependence of compressive strength of green compacts on pressure, density and contact area of powder particles

    International Nuclear Information System (INIS)

    Salam, A.; Akram, M.; Shahid, K.A.; Javed, M.; Zaidi, S.M.

    1994-08-01

    The relationship between green compressive strength and compacting pressure as well as green density has been investigated for uniaxially pressed aluminium powder compacts in the range 0 - 520 MPa. Two linear relationships occurred between compacting pressure and green compressive strength which corresponded to powder compaction stages II and III respectively, increase in strength being large during stage II and quite small in stage III with increasing pressure. On the basis of both, the experimental results and a previous model on cold compaction of powder particles, relationships between green compressive strength and green density and interparticle contact area of the compacts has been established. (author) 9 figs

  1. The importance of spatial models for estimating the strength of density dependence

    DEFF Research Database (Denmark)

    Thorson, James T.; Skaug, Hans J.; Kristensen, Kasper

    2014-01-01

    for an entire population. However, it is increasingly recognized that spatial heterogeneity in population densities has implications for population and community dynamics. We therefore adapt the Gompertz model to approximate local densities over continuous space instead of population-wide abundance...... the California Coast. In this case, the nonspatial model estimates implausible oscillatory dynamics on an annual time scale, while the spatial model estimates strong autocorrelation and is supported by model selection tools. We conclude by discussing the importance of improved data archiving techniques, so...

  2. Local environment and density-dependent feedbacks determine population growth in a forest herb

    DEFF Research Database (Denmark)

    Dahlgren, Johan Petter; Östergård, Hannah; Ehrlén, Johan

    2014-01-01

    to observe in natural populations. We conducted a detailed field study and investigated simultaneous effects of environmental factors and the intraspecific density of individuals on the demography of the herb Lathyrus vernus. In regression models of vital rates we identified effects associated with spring...... that were less shaded by the tree canopy, indicating an environmentally determined carrying capacity. A size-structured integral projection model based on the vital rate regressions revealed that the identified effects of shade and density were strong enough to produce differences in stable population sizes...

  3. Research of neutron interaction with matter under high density interaction. Part II. The experimental research dependence of neutron cross section from density interactions

    International Nuclear Information System (INIS)

    Shchepkin, Yu.G.; Slisenko, V.I.; Pavlenko, E.A.; Kostyuk, T.A.

    2012-01-01

    Research of neutron interactions with the matter under density interactions (DI) up to ∼10 9 cm -2 x s -1 , were provided with aim of revelation of possible dependence neutron cross section from DI. The method of research for revelation of such dependence was improved. It consists on transmission asymmetry (TA) of neutrons measurement through of samples pair from different matters. TA was revealed for all pairs containing 235 U, in particularly, for pair ( 235 U - Cd) TA consists of (2,541 ± 0,294) x 10 -4 that does not contradict to assumption of the cross section dependence from DI. It was defined that correlation related with fission of 235 U, and corresponding of relative change of the effective neutron cross section equals ∼2,6 x 10 -4 . Analysis shows that observed dependence may be treated as the result of secondary states composition of 235 U with anomaly great values of neutron cross section, yield, reduced of possibility radioactive transition and small energy, excited by fragment fission.

  4. Age- and density-dependent prophylaxis in the migratory Mormon cricket Anabrus simplex (Orthoptera: Tettigoniidae)

    Science.gov (United States)

    As a result of the increased potential for disease transmission, insects are predicted to show an increased constitutive immunity when crowded. Nymphal Mormon crickets were collected in Montana and reared in the laboratory either solitarily or at densities similar to that experienced by Mormon cric...

  5. Composition dependence of density of states in a-Se100−xSnx thin ...

    Indian Academy of Sciences (India)

    genide glassy semiconductors [5–15] and the results have been interpreted in terms of space charge limited conduction or Poole–Frenkel conduction. One of the most direct methods for the determination of the density of the localised states g0 in the mobility gap involves the measurements of SCLC, which can be easily ...

  6. Bayesian inference on the effect of density dependence and weather on a guanaco population from Chile

    DEFF Research Database (Denmark)

    Zubillaga, Maria; Skewes, Oscar; Soto, Nicolás

    2014-01-01

    on a time series of 36 years of population sampling of guanacos in Tierra del Fuego, Chile. The population density varied between 2.7 and 30.7 guanaco/km², with an apparent monotonic growth during the first 25 years; however, in the last 10 years the population has shown large fluctuations, suggesting...

  7. Age dependent mineral density in the bones of inhabitants of Karelia

    Directory of Open Access Journals (Sweden)

    I. G. Pashkova

    2013-01-01

    Full Text Available Analysis of the age changes of mineral density in the lumbar vertebrae was carried out in 929 people (740 women and 189 men at the age of 20 to 87 years, living in Karelia. Bone mineral density was evaluated by dual xray absorptiometry. In the women and in the men the spine bone mineralization peak was seen at the age of 22. The peak mineral density values were 5 % lower in the men and 1.6 % in the women in comparison with the data of the densitometer base. Considerable decrease of the bone mineral density in the vertebrae in the women began at the age of 41–45 years, and in the men – at the age of 51–55 years. Demineralization of the vertebrae in 75 year old women was 20 %, in the men it was 11.1 %, and in 81–87 year old women – 25.2 %.

  8. The Potential Energy Density in Transverse String Waves Depends Critically on Longitudinal Motion

    Science.gov (United States)

    Rowland, David R.

    2011-01-01

    The question of the correct formula for the potential energy density in transverse waves on a taut string continues to attract attention (e.g. Burko 2010 "Eur. J. Phys." 31 L71), and at least three different formulae can be found in the literature, with the classic text by Morse and Feshbach ("Methods of Theoretical Physics" pp 126-127) stating…

  9. Pressure dependence of electron density distribution and d-p-π hybridization in titanate perovskite ferroelectrics

    Science.gov (United States)

    Yamanaka, Takamitsu; Nakamoto, Yuki; Ahart, Muhtar; Mao, Ho-kwang

    2018-04-01

    Electron density distributions of PbTi O3 , BaTi O3 , and SrTi O3 were determined by synchrotron x-ray powder diffraction up to 55 GPa at 300 K and ab initio quantum chemical molecular orbital (MO) calculations, together with a combination of maximum entropy method calculations. The intensity profiles of Bragg peaks reveal split atoms in both ferroelectric PbTi O3 and BaTi O3 , reflecting the two possible positions occupied by the Ti atom. The experimentally obtained atomic structure factor was used for the determination of the deformation in electron density and the d-p-π hybridization between dx z (and dy z) of Ti and px (and py) of O in the Ti-O bond. Ab initio MO calculations proved the change of the molecular orbital coupling and of Mulliken charges with a structure transformation. The Mulliken charge of Ti in the Ti O6 octahedron increased in the ionicity with increasing pressure in the cubic phase. The bonding nature is changed with a decrease in the hybridization of the Ti-O bond and the localization of the electron density with increasing pressure. The hybridization decreases with pressure and disappears in the cubic paraelectric phase, which has a much more localized electron density distribution.

  10. Yields of ZP sweet maize hybrids in dependence on sowing densities

    Directory of Open Access Journals (Sweden)

    Srdić Jelena

    2008-01-01

    Full Text Available Sweet maize differs from maize of standard grain quality by many important traits that affect the ear appearance, and especially by traits controlling taste. The ear appearance trait encompasses the kernel row number, configuration, row pattern (direction and arrangement, seed set, kernel width and depth, ear shape and size. The quality of immature kernels is controlled by genes by which sweet maize differs from common maize. In order to obtain high-ranking and high-quality yields, it is necessary to provide the most suitable cropping practices for sweet maize hybrids developed at the Maize Research Institute, Zemun Polje. The adequate sowing density is one of more important elements of correct cropping practices. The objective of the present study was to determine the effect of four sowing densities in four ZP sweet maize hybrids of different FAO maturity groups on ear qualitative traits and yields obtained on chernozem type of soil in Zemun Polje. The observed traits of sweet maize (ear length, kernel row number, number of kernels per row, yield and shelling percentage significantly varied over years. The higher sowing density was the higher yield of sweet maize was, hence the highest ear yield of 9.67 t ha-1 , on the average for all four hybrids, was recorded at the highest sowing density of 70,000 plants ha-1. The highest yield was detected in the hybrid ZP 424su. The highest shelling percentage (67.81% was found in the hybrid ZP 521su at the sowing density of 60,000 plants ha-1. Generally, it can be stated that sweet maize hybrids of a shorter growing season (FAO 400 could be cultivated up to 70,000 plants ha-1, while those of a longer growing season (FAO 500 could be grown up to 60,000 plants ha-1. In such a way, the most favorable parameters of yields and the highest yields can be obtained.

  11. Dependence of the outer density profiles of halos on their mass accretion rate

    International Nuclear Information System (INIS)

    Diemer, Benedikt; Kravtsov, Andrey V.

    2014-01-01

    We present a systematic study of the density profiles of ΛCDM halos, focusing on the outer regions, 0.1 < r/R vir < 9. We show that the median and mean profiles of halo samples of a given peak height exhibit significant deviations from the universal analytic profiles discussed previously in the literature, such as the Navarro-Frenk-White and Einasto profiles, at radii r ≳ 0.5R 200m . In particular, at these radii the logarithmic slope of the median density profiles of massive or rapidly accreting halos steepens more sharply than predicted. The steepest slope of the profiles occurs at r ≈ R 200m , and its absolute value increases with increasing peak height or mass accretion rate, reaching slopes of –4 and steeper. Importantly, we find that the outermost density profiles at r ≳ R 200m are remarkably self-similar when radii are rescaled by R 200m . This self-similarity indicates that radii defined with respect to the mean density are preferred for describing the structure and evolution of the outer profiles. However, the inner density profiles are most self-similar when radii are rescaled by R 200c . We propose a new fitting formula that describes the median and mean profiles of halo samples selected by their peak height or mass accretion rate with accuracy ≲ 10% at all radii, redshifts, and masses we studied, r ≲ 9R vir , 0 < z < 6, and M vir > 1.7 × 10 10 h –1 M ☉ . We discuss observational signatures of the profile features described above and show that the steepening of the outer profile should be detectable in future weak-lensing analyses of massive clusters. Such observations could be used to estimate the mass accretion rate of cluster halos.

  12. Approximating the nonlinear density dependence of electron transport coefficients and scattering rates across the gas-liquid interface

    Science.gov (United States)

    Garland, N. A.; Boyle, G. J.; Cocks, D. G.; White, R. D.

    2018-02-01

    This study reviews the neutral density dependence of electron transport in gases and liquids and develops a method to determine the nonlinear medium density dependence of electron transport coefficients and scattering rates required for modeling transport in the vicinity of gas-liquid interfaces. The method has its foundations in Blanc’s law for gas-mixtures and adapts the theory of Garland et al (2017 Plasma Sources Sci. Technol. 26) to extract electron transport data across the gas-liquid transition region using known data from the gas and liquid phases only. The method is systematically benchmarked against multi-term Boltzmann equation solutions for Percus-Yevick model liquids. Application to atomic liquids highlights the utility and accuracy of the derived method.

  13. Inverse temperature dependence of strain hardening in ultrahigh molecular weight polyethylene: role of lamellar coupling and entanglement density.

    Science.gov (United States)

    Na, Bing; Lv, Ruihua; Xu, Wenfei; Yu, Pingsheng; Wang, Ke; Fu, Qiang

    2007-11-22

    Irradiation of ultrahigh molecular weight polyethylene (UHMWPE) with a dose of 150 kGy by an electron beam can effectively increase the entanglement density in the amorphous phase and has little influence on the properties of the crystalline phase, which provides examples to comparatively investigate the role of lamellar coupling and entanglement density in determining the strain-hardening effect in semicrystalline polymers. The strain-hardening modulus, deduced from the Haward plots of true stress-strain curves, is inversely temperature-dependent and has a sharp transition around 65 degrees C that corresponds to the mechanical alphaI-process of the crystalline phase for both nonirradiated and irradiated samples, irrespective of the entanglement density in the amorphous phase. Lamellar coupling takes more effect in determining the strain-hardening behavior before the mechanical alphaI-process is activated. With further increasing temperature, lamellar coupling becomes weaker and the role of the entangled amorphous phase is gradually presented. However, the same temperature dependence of the strain-hardening modulus in both nonirradiated and irradiated samples indicates that the strain-hardening behavior in semicrystalline polymer is mostly determined by lamellar coupling rather than by entanglement density.

  14. Visualizing the mechanism that determines the critical current density in polycrystalline superconductors using time-dependent Ginzburg-Landau theory.

    OpenAIRE

    Carty, G. J.; Hampshire, D. P.

    2008-01-01

    In polycrystalline superconducting materials optimized for high critical current density (JC) in high magnetic fields, the mechanism that determines JC has long remained uncertain because of the complicated manner in which the fluxon-fluxon and fluxon-microstructure forces combine. In this work, the time-dependent Ginzburg-Landau equations are used to produce visualizations of fluxons at JC that show the disorder in the pinned part of the flux-line lattice and the motion of those fluxons alon...

  15. Density dependence of the fine-differential disturbed gamma-gamma-spatial correlation in gaseous 111InI-sources

    International Nuclear Information System (INIS)

    Schuetter, K.

    1985-01-01

    An instrument for measuring a time-differential disturbed angular correlation was developed. Using this instrument the disturbance of the spatial correlation of the γ-quanta of the 171-245 keV γ-γ-cascade in 111 Cd was examined in dependence of the density of the gaseous 111 InI-systems and the time difference between the emission of the both γ-quanta. (BBOE)

  16. Time Dependent Density Functional Theory Calculations of Large Compact PAH Cations: Implications for the Diffuse Interstellar Bands

    Science.gov (United States)

    Weisman, Jennifer L.; Lee, Timothy J.; Salama, Farid; Gordon-Head, Martin; Kwak, Dochan (Technical Monitor)

    2002-01-01

    We investigate the electronic absorption spectra of several maximally pericondensed polycyclic aromatic hydrocarbon radical cations with time dependent density functional theory calculations. We find interesting trends in the vertical excitation energies and oscillator strengths for this series containing pyrene through circumcoronene, the largest species containing more than 50 carbon atoms. We discuss the implications of these new results for the size and structure distribution of the diffuse interstellar band carriers.

  17. Survival of diurnally sub periodic Wuchereria bancrofti in Downsiomyia nivea (Diptera: Culicidae: a density dependent factor from Andaman & Nicobar Islands

    Directory of Open Access Journals (Sweden)

    A N Shriram

    2014-01-01

    Full Text Available Background & objectives: In India, diurnally sub periodic Wuchereria bancrofti transmitted by Downsiomyia nivea is prevalent only in the Nicobar district of Andaman and Nicobar Islands. The ongoing LF elimination programme aims at transmission interruption by bringing down the microfilarie (mf load in the community, which has implication on the parasite load in mosquito vector. Therefore, understanding density dependent constraints on transmission assumes significance from control perspective. The present study was undertaken in Teressa Island to understand the density dependent parasite mortality and survival probability of the parasite Do. nivea. Methods: The entomological data collected from Teressa Island, endemic for the diurnally sub periodic form of W. bancrofti were used to examine the parasite loss and its survival up to infectivity. Patterns of parasite distribution in Do. nivea were examined. Results: Distribution patterns of microfilariae were found to be over dispersed in Do. nivea. The later stages of the parasite in the vector were randomly distributed. Distribution pattern of various filarial larval stages suggested that the loss of parasites occurred as development progressed and was maximal between the first and second stages. Further, both the prevalence of infection and the degree of parasite aggregation in the vector population have fallen significantly with development of parasite stage. Interpretation & conclusions: Results indicate the operation of parasite density dependent mortality of vectors or parasite loss or combination of both. The present study with Aedes transmitted filariasis conducted before launching LF elimination programme in the study area indicates a comparable level of parasite regulation in the vector which has similar implications on the transmission threshold. Thus, the consideration of Aedes with Culex in deriving the critical level of antigen positive for making decisions on cessation of mass drug

  18. Quantum computing without wavefunctions: time-dependent density functional theory for universal quantum computation.

    Science.gov (United States)

    Tempel, David G; Aspuru-Guzik, Alán

    2012-01-01

    We prove that the theorems of TDDFT can be extended to a class of qubit Hamiltonians that are universal for quantum computation. The theorems of TDDFT applied to universal Hamiltonians imply that single-qubit expectation values can be used as the basic variables in quantum computation and information theory, rather than wavefunctions. From a practical standpoint this opens the possibility of approximating observables of interest in quantum computations directly in terms of single-qubit quantities (i.e. as density functionals). Additionally, we also demonstrate that TDDFT provides an exact prescription for simulating universal Hamiltonians with other universal Hamiltonians that have different, and possibly easier-to-realize two-qubit interactions. This establishes the foundations of TDDFT for quantum computation and opens the possibility of developing density functionals for use in quantum algorithms.

  19. Oxidized low-density lipoproteins upregulate proline oxidase to initiate ROS-dependent autophagy

    OpenAIRE

    Zabirnyk, Olga; Liu, Wei; Khalil, Shadi; Sharma, Anit; Phang, James M.

    2009-01-01

    Epidemiological studies showed that high levels of oxidized low-density lipoproteins (oxLDLs) are associated with increased cancer risk. We examined the direct effect of physiologic concentrations oxLDL on cancer cells. OxLDLs were cytotoxic and activate both apoptosis and autophagy. OxLDLs have ligands for peroxisome proliferator-activated receptor gamma and upregulated proline oxidase (POX) through this nuclear receptor. We identified 7-ketocholesterol (7KC) as a main component responsible ...

  20. Contactless estimation of critical current density and its temperature dependence using magnetic measurements

    Czech Academy of Sciences Publication Activity Database

    Youssef, A.; Baničová, L.; Švindrych, Zdeněk; Janů, Zdeněk

    2010-01-01

    Roč. 118, č. 5 (2010), s. 1036-1037 ISSN 0587-4246. [Czech and Slovak Conference on Magnetism /14./. Košice, 06.07.2010-09.07.2010] R&D Projects: GA MŠk(CZ) ME10069 Institutional research plan: CEZ:AV0Z10100520 Keywords : superconductivity * critical state * Bean model * critical current density Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.467, year: 2010

  1. Age-dependent differences in brain tissue microstructure assessed with neurite orientation dispersion and density imaging.

    Science.gov (United States)

    Merluzzi, Andrew P; Dean, Douglas C; Adluru, Nagesh; Suryawanshi, Gaurav S; Okonkwo, Ozioma C; Oh, Jennifer M; Hermann, Bruce P; Sager, Mark A; Asthana, Sanjay; Zhang, Hui; Johnson, Sterling C; Alexander, Andrew L; Bendlin, Barbara B

    2016-07-01

    Human aging is accompanied by progressive changes in executive function and memory, but the biological mechanisms underlying these phenomena are not fully understood. Using neurite orientation dispersion and density imaging, we sought to examine the relationship between age, cellular microstructure, and neuropsychological scores in 116 late middle-aged, cognitively asymptomatic participants. Results revealed widespread increases in the volume fraction of isotropic diffusion and localized decreases in neurite density in frontal white matter regions with increasing age. In addition, several of these microstructural alterations were associated with poorer performance on tests of memory and executive function. These results suggest that neurite orientation dispersion and density imaging is capable of measuring age-related brain changes and the neural correlates of poorer performance on tests of cognitive functioning, largely in accordance with published histological findings and brain-imaging studies of people of this age range. Ultimately, this study sheds light on the processes underlying normal brain development in adulthood, knowledge that is critical for differentiating healthy aging from changes associated with dementia. Copyright © 2016 Elsevier Inc. All rights reserved.

  2. Digital mammography screening: sensitivity of the programme dependent on breast density.

    Science.gov (United States)

    Weigel, Stefanie; Heindel, W; Heidrich, J; Hense, H-W; Heidinger, O

    2017-07-01

    To analyse the impact of breast density on the sensitivity of a population-based digital mammography screening programme (SP) as key evaluation parameter. 25,576 examinations were prospectively stratified from ACR category 1 to 4 for increments of 25 % density during independent double reading. SP was calculated as number of screen-detected cancers divided by the sum of screen-detected plus interval cancers (24-months period) per ACR category, related to the first reading (a), second reading (b) and highest stratification if discrepant (c). Chi-square tests were used for comparison. Overall sensitivity of the programme was 79.9 %. SP in ACR 4 (a: 50 %, b: 50 %, c: 50 %) was significantly lower than in ACR 3 (a: 72.9 %, b: 79.4 %, c: 80.7 %, p mammography screening with independent double reading leads to a high overall SP. In the small group of women with breast density classified as ACR 4 SP is significantly reduced compared to all other ACR categories. • Overall sensitivity of a population-based digital mammography screening programme (SP) was 79.9 %. • In women with ACR 1, 2, or 3, SP ranged between 72.9 %-100 %. • ACR 4 was rare in participants (<7 %) and SP was only 50 %. • SP in ACR 4 differed significantly from ACR 3 (p < 0.001).

  3. Responsivity Dependent Anodization Current Density of Nanoporous Silicon Based MSM Photodetector

    Directory of Open Access Journals (Sweden)

    Batool Eneaze B. Al-Jumaili

    2016-01-01

    Full Text Available Achieving a cheap and ultrafast metal-semiconductor-metal (MSM photodetector (PD for very high-speed communications is ever-demanding. We report the influence of anodization current density variation on the response of nanoporous silicon (NPSi based MSM PD with platinum (Pt contact electrodes. Such NPSi samples are grown from n-type Si (100 wafer using photoelectrochemical etching with three different anodization current densities. FESEM images of as-prepared samples revealed the existence of discrete pores with spherical and square-like shapes. XRD pattern displayed the growth of nanocrystals with (311 lattice orientation. The nanocrystallite sizes obtained using Scherrer formula are found to be between 20.8 nm and 28.6 nm. The observed rectifying behavior in the I-V characteristics is ascribed to the Pt/PSi/n-Si Schottky barrier formation, where the barrier height at the Pt/PSi interface is estimated to be 0.69 eV. Furthermore, this Pt/PSi/Pt MSM PD achieved maximum responsivity of 0.17 A/W and quantum efficiency as much as 39.3%. The photoresponse of this NPSi based MSM PD demonstrated excellent repeatability, fast response, and enhanced saturation current with increasing anodization current density.

  4. Unveiling the nature of post-linear response Z-vector method for time-dependent density functional theory.

    Science.gov (United States)

    Pastore, Mariachiara; Assfeld, Xavier; Mosconi, Edoardo; Monari, Antonio; Etienne, Thibaud

    2017-07-14

    We report a theoretical study on the analysis of the relaxed one-particle difference density matrix characterizing the passage from the ground to the excited state of a molecular system, as obtained from time-dependent density functional theory. In particular, this work aims at using the physics contained in the so-called Z-vector, which differentiates between unrelaxed and relaxed difference density matrices to analyze excited states' nature. For this purpose, we introduce novel quantum-mechanical quantities, based on the detachment/attachment methodology, for analysing the Z-vector transformation for different molecules and density functional theory functionals. A derivation pathway of these novel descriptors is reported, involving a numerical integration to be performed in the Euclidean space on the density functions. This topological analysis is then applied to two sets of chromophores, and the correlation between the level of theory and the behavior of our descriptors is properly rationalized. In particular, the effect of range-separation on the relaxation amplitude is discussed. The relaxation term is finally shown to be system-specific (for a given level of theory) and independent of the number of electrons (i.e., the relaxation amplitude is not simply the result of a collective phenomenon).

  5. Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel

    Energy Technology Data Exchange (ETDEWEB)

    Rebolini, Elisa, E-mail: elisa.rebolini@kjemi.uio.no; Toulouse, Julien, E-mail: julien.toulouse@upmc.fr [Laboratoire de Chimie Théorique, Sorbonne Universités, UPMC Univ Paris 06, CNRS, 4 place Jussieu, F-75005 Paris (France)

    2016-03-07

    We present a range-separated linear-response time-dependent density-functional theory (TDDFT) which combines a density-functional approximation for the short-range response kernel and a frequency-dependent second-order Bethe-Salpeter approximation for the long-range response kernel. This approach goes beyond the adiabatic approximation usually used in linear-response TDDFT and aims at improving the accuracy of calculations of electronic excitation energies of molecular systems. A detailed derivation of the frequency-dependent second-order Bethe-Salpeter correlation kernel is given using many-body Green-function theory. Preliminary tests of this range-separated TDDFT method are presented for the calculation of excitation energies of the He and Be atoms and small molecules (H{sub 2}, N{sub 2}, CO{sub 2}, H{sub 2}CO, and C{sub 2}H{sub 4}). The results suggest that the addition of the long-range second-order Bethe-Salpeter correlation kernel overall slightly improves the excitation energies.

  6. Robust Variance Estimation with Dependent Effect Sizes: Practical Considerations Including a Software Tutorial in Stata and SPSS

    Science.gov (United States)

    Tanner-Smith, Emily E.; Tipton, Elizabeth

    2014-01-01

    Methodologists have recently proposed robust variance estimation as one way to handle dependent effect sizes in meta-analysis. Software macros for robust variance estimation in meta-analysis are currently available for Stata (StataCorp LP, College Station, TX, USA) and SPSS (IBM, Armonk, NY, USA), yet there is little guidance for authors regarding…

  7. Equations for O2and CO2solubilities in saline and plasma: combining temperature and density dependences.

    Science.gov (United States)

    Christmas, Kevin M; Bassingthwaighte, James B

    2017-05-01

    Solubilities of respiratory gasses in water, saline, and plasma decrease with rising temperatures and solute concentrations. Henry's Law, C = α·P, states that the equilibrium concentration of a dissolved gas is solubility times partial pressure. Solubilities in the water of a solution depend on temperature and the content of other solutes. Blood temperatures may differ more than 20°C between skin and heart, and an erythrocyte will undergo that range as blood circulates. The concentrations of O 2 and CO 2 are the driving forces for diffusion, exchanges, and for reactions. We provide an equation for O 2 and CO 2 solubilities, α, that allows for continuous changes in temperature, T, and solution density, ρ, in dynamically changing states:[Formula: see text]This two-exponential expression with a density scalar γ, and a density exponent β, accounts for solubility changes due to density changes of an aqueous solution. It fits experimental data on solubilities in water, saline, and plasma over temperatures from 20 to 40°C, and for plasma densities, ρ sol up to 1.020 g/ml with ~0.3% error. The amounts of additional bound O 2 (to Hb) and CO 2 (bicarbonate and carbamino) depend on the concentrations in the local water space and the reaction parameters. During exercise, solubility changes are large; both ρ sol and T change rapidly with spatial position and with time. In exercise hemoconcentration plasma, ρ sol exceeds 1.02, whereas T may range over 20°C. The six parameters for O 2 and the six for CO 2 are constants, so solubilities are calculable continuously as T and ρ sol change. NEW & NOTEWORTHY Solubilities for oxygen and carbon dioxide are dependent on the density of the solution, on temperature, and on the partial pressure. We provide a brief equation suitable for hand calculators or mathematical modeling, accounting for these factors over a wide range of temperatures and solution densities for use in rapidly changing conditions, such as extreme exercise or

  8. MDMA enhances hippocampal-dependent learning and memory under restrictive conditions, and modifies hippocampal spine density.

    Science.gov (United States)

    Abad, Sònia; Fole, Alberto; del Olmo, Nuria; Pubill, David; Pallàs, Mercè; Junyent, Fèlix; Camarasa, Jorge; Camins, Antonio; Escubedo, Elena

    2014-03-01

    Addictive drugs produce forms of structural plasticity in the nucleus accumbens and prefrontal cortex. The aim of this study was to investigate the impact of chronic MDMA exposure on pyramidal neurons in the CA1 region of hippocampus and drug-related spatial learning and memory changes. Adolescent rats were exposed to saline or MDMA in a regime that mimicked chronic administration. One week later, when acquisition or reference memory was evaluated in a standard Morris water maze (MWM), no differences were obtained between groups. However, MDMA-exposed animals performed better when the MWM was implemented under more difficult conditions. Animals of MDMA group were less anxious and were more prepared to take risks, as in the open field test they ventured more frequently into the central area. We have demonstrated that MDMA caused an increase in brain-derived neurotrophic factor (BDNF) expression. When spine density was evaluated, MDMA-treated rats presented a reduced density when compared with saline, but overall, training increased the total number of spines, concluding that in MDMA-group, training prevented a reduction in spine density or induced its recovery. This study provides support for the conclusion that binge administration of MDMA, known to be associated to neurotoxic damage of hippocampal serotonergic terminals, increases BDNF expression and stimulates synaptic plasticity when associated with training. In these conditions, adolescent rats perform better in a more difficult water maze task under restricted conditions of learning and memory. The effect on this task could be modulated by other behavioural changes provoked by MDMA.

  9. Angular dependences of the luminescence and density of photon states in a chiral liquid crystal

    International Nuclear Information System (INIS)

    Umanskii, B A; Blinov, L M; Palto, S P

    2013-01-01

    Luminescence spectra of a laser dye-doped chiral liquid crystal have been studied in a wide range of angles (up to 60°) to the axis of its helical structure using a semicylindrical quartz prism, which made it possible to observe the shift and evolution of the photonic band gap in response to changes in angle. Using measured spectra and numerical simulation, we calculated the spectral distributions of the density of photon states in such a cholesteric crystal for polarised and unpolarised light, which characterise its structure as that of a chiral one-dimensional photonic crystal. (optics of liquid crystals)

  10. Angular dependences of the luminescence and density of photon states in a chiral liquid crystal

    Energy Technology Data Exchange (ETDEWEB)

    Umanskii, B A; Blinov, L M; Palto, S P [A.V. Shubnikov Institute of Crystallography, Russian Academy of Sciences, Moscow, Russian Federaion (Russian Federation)

    2013-11-30

    Luminescence spectra of a laser dye-doped chiral liquid crystal have been studied in a wide range of angles (up to 60°) to the axis of its helical structure using a semicylindrical quartz prism, which made it possible to observe the shift and evolution of the photonic band gap in response to changes in angle. Using measured spectra and numerical simulation, we calculated the spectral distributions of the density of photon states in such a cholesteric crystal for polarised and unpolarised light, which characterise its structure as that of a chiral one-dimensional photonic crystal. (optics of liquid crystals)

  11. Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene

    International Nuclear Information System (INIS)

    Silvestrelli, Pier Luigi; Ambrosetti, Alberto

    2014-01-01

    The Density Functional Theory (DFT)/van der Waals-Quantum Harmonic Oscillator-Wannier function (vdW-QHO-WF) method, recently developed to include the vdW interactions in approximated DFT by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique, is applied to the cases of atoms and small molecules (X=Ar, CO, H 2 , H 2 O) weakly interacting with benzene and with the ideal planar graphene surface. Comparison is also presented with the results obtained by other DFT vdW-corrected schemes, including PBE+D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal generalized gradient approximation approaches. While for the X-benzene systems all the considered vdW-corrected schemes perform reasonably well, it turns out that an accurate description of the X-graphene interaction requires a proper treatment of many-body contributions and of short-range screening effects, as demonstrated by adopting an improved version of the DFT/vdW-QHO-WF method. We also comment on the widespread attitude of relying on LDA to get a rough description of weakly interacting systems

  12. Mechanics, hydrodynamics and energetics of blue whale lunge feeding: efficiency dependence on krill density.

    Science.gov (United States)

    Goldbogen, J A; Calambokidis, J; Oleson, E; Potvin, J; Pyenson, N D; Schorr, G; Shadwick, R E

    2011-01-01

    Lunge feeding by rorqual whales (Balaenopteridae) is associated with a high energetic cost that decreases diving capacity, thereby limiting access to dense prey patches at depth. Despite this cost, rorquals exhibit high rates of lipid deposition and extremely large maximum body size. To address this paradox, we integrated kinematic data from digital tags with unsteady hydrodynamic models to estimate the energy budget for lunges and foraging dives of blue whales (Balaenoptera musculus), the largest rorqual and living mammal. Our analysis suggests that, despite the large amount of mechanical work required to lunge feed, a large amount of prey and, therefore, energy is obtained during engulfment. Furthermore, we suggest that foraging efficiency for blue whales is significantly higher than for other marine mammals by nearly an order of magnitude, but only if lunges target extremely high densities of krill. The high predicted efficiency is attributed to the enhanced engulfment capacity, rapid filter rate and low mass-specific metabolic rate associated with large body size in blue whales. These results highlight the importance of high prey density, regardless of prey patch depth, for efficient bulk filter feeding in baleen whales and may explain some diel changes in foraging behavior in rorqual whales.

  13. Pressure-Dependent Electronic and Transport Properties of Bulk Platinum Oxide by Density Functional Theory

    Science.gov (United States)

    Kansara, Shivam; Gupta, Sanjeev K.; Sonvane, Yogesh; Nekrasov, Kirill A.; Kichigina, Natalia V.

    2018-02-01

    The structural, electronic, and vibrational properties of bulk platinum oxide (PtO) at compressive pressures in the interval from 0 GPa to 35 GPa are investigated using the density functional theory. The calculated electronic band structure of PtO shows poor metallicity at very low density of states on the Fermi level. However, the hybrid pseudopotential calculation yielded 0.78 eV and 1.30 eV direct band and indirect gap, respectively. Importantly, our results predict that PtO has a direct band gap within the framework of HSE06, and it prefers equally zero magnetic order at different pressures. In the Raman spectra, peaks are slightly shifted towards higher frequency with the decrease in pressure. We have also calculated the thermoelectric properties, namely the electronic thermal conductivity and electrical conductivity, with respect to temperature and thermodynamic properties such as entropy, specific heat at constant volume, enthalpy and Gibbs free energy with respect to pressure. The result shows that PtO is a promising candidate for use as a catalyst, in sensors, as a photo-cathode in water electrolysis, for thermal decomposition of inorganic salt and fuel cells.

  14. A Density-Dependent Switch Drives Stochastic Clustering and Polarization of Signaling Molecules

    Science.gov (United States)

    Jilkine, Alexandra; Angenent, Sigurd B.; Wu, Lani F.; Altschuler, Steven J.

    2011-01-01

    Positive feedback plays a key role in the ability of signaling molecules to form highly localized clusters in the membrane or cytosol of cells. Such clustering can occur in the absence of localizing mechanisms such as pre-existing spatial cues, diffusional barriers, or molecular cross-linking. What prevents positive feedback from amplifying inevitable biological noise when an un-clustered “off” state is desired? And, what limits the spread of clusters when an “on” state is desired? Here, we show that a minimal positive feedback circuit provides the general principle for both suppressing and amplifying noise: below a critical density of signaling molecules, clustering switches off; above this threshold, highly localized clusters are recurrently generated. Clustering occurs only in the stochastic regime, suggesting that finite sizes of molecular populations cannot be ignored in signal transduction networks. The emergence of a dominant cluster for finite numbers of molecules is partly a phenomenon of random sampling, analogous to the fixation or loss of neutral mutations in finite populations. We refer to our model as the “neutral drift polarity model.” Regulating the density of signaling molecules provides a simple mechanism for a positive feedback circuit to robustly switch between clustered and un-clustered states. The intrinsic ability of positive feedback both to create and suppress clustering is a general mechanism that could operate within diverse biological networks to create dynamic spatial organization. PMID:22102805

  15. A density-dependent switch drives stochastic clustering and polarization of signaling molecules.

    Directory of Open Access Journals (Sweden)

    Alexandra Jilkine

    2011-11-01

    Full Text Available Positive feedback plays a key role in the ability of signaling molecules to form highly localized clusters in the membrane or cytosol of cells. Such clustering can occur in the absence of localizing mechanisms such as pre-existing spatial cues, diffusional barriers, or molecular cross-linking. What prevents positive feedback from amplifying inevitable biological noise when an un-clustered "off" state is desired? And, what limits the spread of clusters when an "on" state is desired? Here, we show that a minimal positive feedback circuit provides the general principle for both suppressing and amplifying noise: below a critical density of signaling molecules, clustering switches off; above this threshold, highly localized clusters are recurrently generated. Clustering occurs only in the stochastic regime, suggesting that finite sizes of molecular populations cannot be ignored in signal transduction networks. The emergence of a dominant cluster for finite numbers of molecules is partly a phenomenon of random sampling, analogous to the fixation or loss of neutral mutations in finite populations. We refer to our model as the "neutral drift polarity model." Regulating the density of signaling molecules provides a simple mechanism for a positive feedback circuit to robustly switch between clustered and un-clustered states. The intrinsic ability of positive feedback both to create and suppress clustering is a general mechanism that could operate within diverse biological networks to create dynamic spatial organization.

  16. Time-Dependent Coupled Perturbed Hartree-Fock and Density-Functional-Theory Approach for Calculating Frequency-Dependent (Hyper)Polarizabilities with Nonorthogonal Localized Molecular Orbitals.

    Science.gov (United States)

    Peng, Daoling; Li, Shaopeng; Peng, Liang; Gu, Feng Long; Yang, Weitao

    2017-09-12

    The time-dependent coupled perturbed Hartree-Fock/density-functional-theory (TDHF/TDDFT) approach has been reformulated based on nonorthogonal localized molecular orbitals (NOLMOs). Based on the NOLMO Fock equation, we have derived the corresponding NOLMO-TDHF/TDDFT equations up to the third order, and the formula for the frequency-dependent (hyper)polarizabilities has been given. Our approach has been applied to calculate both static and dynamic (hyper)polarizabilities of molecules varying from small molecules to large molecules. The NOLMO-TDHF/TDDFT approach can reproduce the reference canonical molecular orbital (CMO) results for all of our testing calculations. With the help of ongoing development of optimized local virtual molecular orbitals, the NOLMO-TDHF/TDDFT approach would be a very efficient method for large system calculations and tp achieve linear scaling.

  17. Investigation of the temperature dependence of the Bose condensate density in helium 4 in relation to the superconductivity phenomenon

    International Nuclear Information System (INIS)

    Dokukin, E.B.; Kozlov, Zh.A.; Parfenov, V.A.; Puchkov, A.V.

    1978-01-01

    The experimental results on the relative-density temperature dependence of the Bose-condensate (BC) and on the mean kinetic energy per atom in a liquid hellium-4 are discussed. The investigation has been carried out by studying the spectra of inelastic neutron scattering at the momentum transfers k=12 - 14 A -1 at the temperatures of 1.2 -4.2 K. The experimental data have been analyzed by means of the two-gaussian and one-gaussian models. The BC relative density is estimated by the method of two-gaussian expansion of spectra of neutrons scattered by liquid helium. The temperature dependence has a singularity at T 0 . BC is observed at T 0 and none is observed at T>T 0 within the accuracy of an experiment and mathematical data processing. The BC relative density at T→0 makes up 0.022+-0.002, the temperature of the Bose condensation coinciding with that of the lambda-transition

  18. Density-dependence and within-host competition in a semelparous parasite of leaf-cutting ants

    Directory of Open Access Journals (Sweden)

    Thomsen Lene

    2004-11-01

    Full Text Available Abstract Background Parasite heterogeneity and within-host competition are thought to be important factors influencing the dynamics of host-parasite relationships. Yet, while there have been many theoretical investigations of how these factors may act, empirical data is more limited. We investigated the effects of parasite density and heterogeneity on parasite virulence and fitness using four strains of the entomopathogenic fungus, Metarhizium anisopliae var. anisopliae, and its leaf-cutting ant host Acromyrmex echinatior as the model system. Results The relationship between parasite density and infection was sigmoidal, with there being an invasion threshold for an infection to occur (an Allee effect. Although spore production was positively density-dependent, parasite fitness decreased with increasing parasite density, indicating within-host scramble competition. The dynamics differed little between the four strains tested. In mixed infections of three strains the infection-growth dynamics were unaffected by parasite heterogeneity. Conclusions The strength of within-host competition makes dispersal the best strategy for the parasite. Parasite heterogeneity may not have effected virulence or the infection dynamics either because the most virulent strain outcompeted the others, or because the interaction involved scramble competition that was impervious to parasite heterogeneity. The dynamics observed may be common for virulent parasites, such as Metarhizium, that produce aggregated transmission stages. Such parasites make useful models for investigating infection dynamics and the impact of parasite competition.

  19. Simulation and control of the site-dependent neutron density in a nuclear reactor

    International Nuclear Information System (INIS)

    Stark, K.

    1974-01-01

    The present work deals with the simulation and control of a pressurized-water reactor such as is used in nuclear power plants today. In the first part of the work, the mathematical model equations of the reactor are set up. They take into consideration the local distribution of the various reactor parameters as far as seems necessary for further investigations. Taking the given approximations, the mathematical model is locally one-dimensional; it is valid for the period of time in which a power control of the reactor must work. The model equations set up are calculated on an analog/hybride computer according to the modal simulation method in true time. The method is distinguished in the present problem here through good convergence and enables the observation of the simulation results as a stationary picture on an oscillograph screen. For this reason, a simulation of this type seems particularly suitable for the training of operational personnel. The aim of the second part of the work is the development of a simple control concept which enables the control of the total power of the reactor as well as of the distribution of the power density in the reactor core. The fundamentals of the control design are the non-linear system equations of the nuclear reactor. The developed control is based on the controlling of eigenfunctions; it controls the total power of the reactor as well as the distribution of the power density in the reactor core where a uniform burn-up of the nuclear fuel is seen to. Part-absorbing control rods amongst others are used as actuators like they are already used in that type of reactors. (orig./LH) [de

  20. Density-dependent effects on growth, body size, and clutch size in Black Brant

    Science.gov (United States)

    Sedinger, James S.; Lindberg, Mark S.; Person, Brian T.; Eichholz, Michael W.; Herzog, Mark P.; Flint, Paul L.

    1998-01-01

    We documented gosling size in late summer, adult body size, and clutch size of known-age Black Brant (Branta bernicla nigricans) females nesting on the Tutakoke River colony between 1986 and 1995. During this period, the colony increased from 1,100 to >5,000 nesting pairs. Gosling mass at 30 days of age declined from 764 ± SE of 13 g and 723 ± 15 g for males and females, respectively, in the 1986 cohort, to 665 ± 18 g and 579 ± 18 g in the 1994 cohort. Gosling size was directly negatively correlated with number of Black Brant broods. We detected no trend in adult body size for individuals from these cohorts; in fact, adults from the 1992 and 1994 cohorts had the largest overall masses. Clutch size increased with age from 3.4 eggs for 2-year-old females to 4.4 eggs for 5-year-old females. Clutch size declined during the study by 0.20 (3-year-old females) to 0.45 (2-year-old females) eggs. Clutch size did not decline between the 1986 and 1990 cohorts for females that were >5 years old. Our results for clutch size and gosling size are similar to those recorded for Lesser Snow Geese (Chen caerulescens caerulescens). Our failure to detect a trend in adult body size, however, differs from the response of other geese to increasing population density. We interpret this difference in effects of density on adult size between Black Brant and other geese as an indication of stronger selection against the smallest individuals in Black Brant relative to other species of geese.

  1. Implications of late-in-life density-dependent growth for fishery size-at-entry leading to maximum sustainable yield

    DEFF Research Database (Denmark)

    van Gemert, Rob; Andersen, Ken Haste

    2018-01-01

    Currently applied fisheries models and stock assessments rely on the assumption that density-dependent regulation only affects processes early in life, as described by stock–recruitment relationships. However, many fish stocks also experience density-dependent processes late in life......, such as density-dependent adult growth. Theoretical studies have found that, for stocks which experience strong late-in-life density dependence, maximum sustainable yield (MSY) is obtained with a small fishery size-at-entry that also targets juveniles. This goes against common fisheries advice, which dictates...... that primarily adults should be fished. This study aims to examine whether the strength of density-dependent growth in actual fish stocks is sufficiently strong to reduce optimal fishery size-at-entry to below size-at-maturity. A size-structured model is fitted to three stocks that have shown indications of late-in-life...

  2. Sleep-dependent consolidation of face recognition and its relationship to REM sleep duration, REM density and Stage 2 sleep spindles.

    Science.gov (United States)

    Solomonova, Elizaveta; Stenstrom, Philippe; Schon, Emilie; Duquette, Alexandra; Dubé, Simon; O'Reilly, Christian; Nielsen, Tore

    2017-06-01

    Face recognition is a highly specialized capability that has implicit and explicit memory components. Studies show that learning tasks with facial components are dependent on rapid eye movement and non-rapid eye movement sleep features, including rapid eye movement sleep density and fast sleep spindles. This study aimed to investigate the relationship between sleep-dependent consolidation of memory for faces and partial rapid eye movement sleep deprivation, rapid eye movement density, and fast and slow non-rapid eye movement sleep spindles. Fourteen healthy participants spent 1 night each in the laboratory. Prior to bed they completed a virtual reality task in which they interacted with computer-generated characters. Half of the participants (REMD group) underwent a partial rapid eye movement sleep deprivation protocol and half (CTL group) had a normal amount of rapid eye movement sleep. Upon awakening, they completed a face recognition task that contained a mixture of previously encountered faces from the task and new faces. Rapid eye movement density and fast and slow sleep spindles were detected using in-house software. The REMD group performed worse than the CTL group on the face recognition task; however, rapid eye movement duration and rapid eye movement density were not related to task performance. Fast and slow sleep spindles showed differential relationships to task performance, with fast spindles being positively and slow spindles negatively correlated with face recognition. The results support the notion that rapid eye movement and non-rapid eye movement sleep characteristics play complementary roles in face memory consolidation. This study also raises the possibility that fast and slow spindles contribute in opposite ways to sleep-dependent memory consolidation. © 2017 European Sleep Research Society.

  3. Acceptor and Excitation Density Dependence of the Ultrafast Polaron Absorption Signal in Donor-Acceptor Organic Solar Cell Blends.

    Science.gov (United States)

    Zarrabi, Nasim; Burn, Paul L; Meredith, Paul; Shaw, Paul E

    2016-07-21

    Transient absorption spectroscopy on organic semiconductor blends for solar cells typically shows efficient charge generation within ∼100 fs, accounting for the majority of the charge carriers. In this Letter, we show using transient absorption spectroscopy on blends containing a broad range of acceptor content (0.01-50% by weight) that the rise of the polaron signal is dependent on the acceptor concentration. For low acceptor content (10%) most polarons are generated within 200 fs. The rise time in blends with low acceptor content was also found to be sensitive to the pump fluence, decreasing with increasing excitation density. These results indicate that the sub-100 fs rise of the polaron signal is a natural consequence of both the high acceptor concentrations in many donor-acceptor blends and the high excitation densities needed for transient absorption spectroscopy, which results in a short average distance between the exciton and the donor-acceptor interface.

  4. Near and Above Ionization Electronic Excitations with Non-Hermitian Real-Time Time-Dependent Density Functional Theory

    Energy Technology Data Exchange (ETDEWEB)

    Lopata, Kenneth A.; Govind, Niranjan

    2013-11-12

    We present a real-time time-dependent density functional theory (RT-TDDFT) prescription for capturing near and post-ionization excitations based on non-Hermitian von Neumann density matrix propagation with atom-centered basis sets, tuned range-separated DFT, and a phenomenological imaginary molecular orbital-based absorbing potential to mimic coupling to the continuum. The computed extreme ultraviolet absorption spectra for acetylene (C2H2), water (H2O), and Freon 12 (CF2Cl2) agree well with electron energy loss spectroscopy (EELS) data over the range 0 to 50 eV. The absorbing potential removes spurious high energy finite basis artifacts, yielding correct bound to bound transitions, metastable (autoionizing) resonance states, and consistent overall absorption shapes.

  5. A temperature dependent tunneling study of the spin density wave gap in EuFe2As2 single crystals.

    Science.gov (United States)

    Dutta, Anirban; Anupam; Hossain, Z; Gupta, Anjan K

    2013-09-18

    We report temperature dependent scanning tunneling microscopy and spectroscopy measurements on single crystals of EuFe2As2 in the 15-292 K temperature range. The in situ cleaved crystals show atomic terraces with homogeneous tunnel spectra that correlate well with the spin density wave (SDW) transition at a temperature, TSDW ≈ 186 K. Above TSDW the local tunnel spectra show a small depression in the density of states (DOS) near the Fermi energy (EF). The gap becomes more pronounced upon entering the SDW state with a gap value ∼90 meV at 15 K. However, the zero bias conductance remains finite down to 15 K indicating a finite DOS at the EF in the SDW phase. Furthermore, no noticeable change is observed in the DOS at the antiferromagnetic ordering transition of Eu(2+) moments at 19 K.

  6. Density-dependence and within-host competition in a semelparous parasite of leaf-cutting ants

    DEFF Research Database (Denmark)

    Hughes, William; Petersen, Klaus; Ugelvig, Line

    2004-01-01

    was sigmoidal, with there being an invasion threshold for an infection to occur (an Allee effect). Although spore production was positively density-dependent, parasite fitness decreased with increasing parasite density, indicating within-host scramble competition. The dynamics differed little between the four......BACKGROUND:Parasite heterogeneity and within-host competition are thought to be important factors influencing the dynamics of host-parasite relationships. Yet, while there have been many theoretical investigations of how these factors may act, empirical data is more limited. We investigated...... strains tested. In mixed infections of three strains the infection-growth dynamics were unaffected by parasite heterogeneity.CONCLUSIONS:The strength of within-host competition makes dispersal the best strategy for the parasite. Parasite heterogeneity may not have effected virulence or the infection...

  7. Time-dependent density-functional-theory investigation of the collisions of protons and α particles with uracil and adenine

    Science.gov (United States)

    Covington, Cody; Hartig, Kara; Russakoff, Arthur; Kulpins, Ryan; Varga, Kálmán

    2017-05-01

    Time-dependent density-functional theory was employed to study the effects of proton and α -particle radiation on uracil and adenine. This method has the advantage of treating nuclear motion and electronic motion simultaneously, allowing for the study of electronic excitation, charge transfer, ionization, and nuclear motion. Particle energies were surveyed in the range of 15-500 keV for protons and 100-2000 keV for α particles in conjunction with impact points both on and off carbon bonds in order to investigate the electron and nuclear dynamics of irradiated molecules and the form and quantity of transferred energy. The stopping power, energy transferred, and ionization were found, and the relationship between incident particle energy and electron density of the target molecule was characterized for proton and α -particle radiation incident on adenine and uracil.

  8. Bivariate spline solution of time dependent nonlinear PDE for a population density over irregular domains.

    Science.gov (United States)

    Gutierrez, Juan B; Lai, Ming-Jun; Slavov, George

    2015-12-01

    We study a time dependent partial differential equation (PDE) which arises from classic models in ecology involving logistic growth with Allee effect by introducing a discrete weak solution. Existence, uniqueness and stability of the discrete weak solutions are discussed. We use bivariate splines to approximate the discrete weak solution of the nonlinear PDE. A computational algorithm is designed to solve this PDE. A convergence analysis of the algorithm is presented. We present some simulations of population development over some irregular domains. Finally, we discuss applications in epidemiology and other ecological problems. Copyright © 2015 Elsevier Inc. All rights reserved.

  9. Time-dependent density functional theory for nonlinear properties of open-shell systems.

    Science.gov (United States)

    Rinkevicius, Zilvinas; Jha, Prakash Chandra; Oprea, Corneliu I; Vahtras, Olav; Agren, Hans

    2007-09-21

    This paper presents response theory based on a spin-restricted Kohn-Sham formalism for computation of time-dependent and time-independent nonlinear properties of molecules with a high spin ground state. The developed approach is capable to handle arbitrary perturbations and constitutes an efficient procedure for evaluation of electric, magnetic, and mixed properties. Apart from presenting the derivation of the proposed approach, we show results from illustrating calculations of static and dynamic hyperpolarizabilities of small Si(3n+1)H(6n+3) (n=0,1,2) clusters which mimic Si(111) surfaces with dangling bond defects. The results indicate that the first hyperpolarizability tensor components of Si(3n+1)H(6n+3) have an ordering compatible with the measurements of second harmonic generation in SiO2/Si(111) interfaces and, therefore, support the hypothesis that silicon surface defects with dangling bonds are responsible for this phenomenon. The results exhibit a strong dependence on the quality of basis set and exchange-correlation functional, showing that an appropriate set of diffuse functions is required for reliable predictions of the first hyperpolarizability of open-shell compounds.

  10. Modeling the Nonlinear, Strain Rate Dependent Deformation of Woven Ceramic Matrix Composites With Hydrostatic Stress Effects Included

    Science.gov (United States)

    Goldberg, Robert K.; Carney, Kelly S.

    2004-01-01

    An analysis method based on a deformation (as opposed to damage) approach has been developed to model the strain rate dependent, nonlinear deformation of woven ceramic matrix composites with a plain weave fiber architecture. In the developed model, the differences in the tension and compression response have also been considered. State variable based viscoplastic equations originally developed for metals have been modified to analyze the ceramic matrix composites. To account for the tension/compression asymmetry in the material, the effective stress and effective inelastic strain definitions have been modified. The equations have also been modified to account for the fact that in an orthotropic composite the in-plane shear stiffness is independent of the stiffness in the normal directions. The developed equations have been implemented into a commercially available transient dynamic finite element code, LS-DYNA, through the use of user defined subroutines (UMATs). The tensile, compressive, and shear deformation of a representative plain weave woven ceramic matrix composite are computed and compared to experimental results. The computed values correlate well to the experimental data, demonstrating the ability of the model to accurately compute the deformation response of woven ceramic matrix composites.

  11. Modeling the Nonlinear, Strain Rate Dependent Deformation of Shuttle Leading Edge Materials with Hydrostatic Stress Effects Included

    Science.gov (United States)

    Goldberg, Robert K.; Carney, Kelly S.

    2004-01-01

    An analysis method based on a deformation (as opposed to damage) approach has been developed to model the strain rate dependent, nonlinear deformation of woven ceramic matrix composites, such as the Reinforced Carbon Carbon (RCC) material used on the leading edges of the Space Shuttle. In the developed model, the differences in the tension and compression deformation behaviors have also been accounted for. State variable viscoplastic equations originally developed for metals have been modified to analyze the ceramic matrix composites. To account for the tension/compression asymmetry in the material, the effective stress and effective inelastic strain definitions have been modified. The equations have also been modified to account for the fact that in an orthotropic composite the in-plane shear response is independent of the stiffness in the normal directions. The developed equations have been implemented into LS-DYNA through the use of user defined subroutines (UMATs). Several sample qualitative calculations have been conducted, which demonstrate the ability of the model to qualitatively capture the features of the deformation response present in woven ceramic matrix composites.

  12. Density and temperature dependence of carrier dynamics in self-organized InGaAs quantum dots

    International Nuclear Information System (INIS)

    Norris, T B; Kim, K; Urayama, J; Wu, Z K; Singh, J; Bhattacharya, P K

    2005-01-01

    We have used two- and three-pulse femtosecond differential transmission spectroscopy to study the dependence of quantum dot carrier dynamics on temperature. At low temperatures and densities, the rates for relaxation between the quantum dot confined states and for capture from the barrier region into the various dot levels could be directly determined. For electron-hole pairs generated directly in the quantum dot excited state, relaxation is dominated by electron-hole scattering, and occurs on a 5 ps time scale. Capture times from the barrier into the quantum dot are of the order of 2 ps (into the excited state) and 10 ps (into the ground state). The phonon bottleneck was clearly observed in low-density capture experiments, and the conditions for its observation (namely, the suppression of electron-hole scattering for nongeminately captured electrons) were determined. As temperature increases beyond about 100 K, the dynamics become dominated by the re-emission of carriers from the lower dot levels, due to the large density of states in the wetting layer and barrier region. Measurements of the gain dynamics show fast (130 fs) gain recovery due to intradot carrier-carrier scattering, and picosecond-scale capture. Direct measurement of the transparency density versus temperature shows the dramatic effect of carrier re-emission for the quantum dots on thermally activated scattering. The carrier dynamics at elevated temperature are thus strongly dominated by the high density of the high energy continuum states relative to the dot confined levels. Deleterious hot carrier effects can be suppressed in quantum dot lasers by resonant tunnelling injection

  13. Life history traits influence the strength of distance- and density-dependence at different life stages of two Amazonian palms.

    Science.gov (United States)

    Choo, Juanita; Carasco, Cecilia; Alvarez-Loayza, Patricia; Simpson, Beryl B; Economo, Evan P

    2017-07-01

    Natural enemies are known to be important in regulating plant populations and contributing to species coexistence (Janzen-Connell effects). The strength of Janzen-Connell effects (both distance- and density-effects) varies across species, but the life history traits that may mediate such a variation are not well understood. This study examined Janzen-Connell effects across the life stages (seed through adult stages) of two sympatric palm species with distinct phenologies and shade tolerances, two traits that may mediate the strength and timing of Janzen-Connell effects. Populations of two common palm species, Attalea phalerata and Astrocaryum murumuru , were studied in Manu National Park, Peru. Seed predation experiments were conducted to assess Janzen-Connell effects at the seed stage. In the post-seed stages, spatial point pattern analyses of the distributions of individuals and biomass were used to infer the strength of distance- and density-effects. Seed predation was both negative distance- and density-dependent consistent with the Janzen-Connell effects. However, only seedling recruitment for asynchronously fruiting Attalea phalerata was depressed near adults while recruitment remained high for synchronously fruiting Astrocaryum murumuru , consistent with weak distance-effects. Negative density-effects were strong in the early stages for shade-intolerant Attalea phalerata but weak or absent in shade-tolerant Astrocaryum murumuru. Distance- and density-effects varied among the life stages of the two palm species in a manner that corresponded to their contrasting phenology and shade tolerance. Generalizing such connections across many species would provide a route to understanding how trait-mediated Janzen-Connell effects scale up to whole communities of species. © The Author 2017. Published by Oxford University Press on behalf of the Annals of Botany Company. All rights reserved. For Permissions, please email: journals.permissions@oup.com

  14. Recent Progress on Labfit: a Multispectrum Analysis Program for Fitting Lineshapes Including the Htp Model and Temperature Dependence

    Science.gov (United States)

    Cich, Matthew J.; Guillaume, Alexandre; Drouin, Brian; Benner, D. Chris

    2017-06-01

    Multispectrum analysis can be a challenge for a variety of reasons. It can be computationally intensive to fit a proper line shape model especially for high resolution experimental data. Band-wide analyses including many transitions along with interactions, across many pressures and temperatures are essential to accurately model, for example, atmospherically relevant systems. Labfit is a fast multispectrum analysis program originally developed by D. Chris Benner with a text-based interface. More recently at JPL a graphical user interface was developed with the goal of increasing the ease of use but also the number of potential users. The HTP lineshape model has been added to Labfit keeping it up-to-date with community standards. Recent analyses using labfit will be shown to demonstrate its ability to competently handle large experimental datasets, including high order lineshape effects, that are otherwise unmanageable.

  15. Visualizing the mechanism that determines the critical current density in polycrystalline superconductors using time-dependent Ginzburg-Landau theory

    Science.gov (United States)

    Carty, George J.; Hampshire, Damian P.

    2008-05-01

    In polycrystalline superconducting materials optimized for high critical current density (JC) in high magnetic fields, the mechanism that determines JC has long remained uncertain because of the complicated manner in which the fluxon-fluxon and fluxon-microstructure forces combine. In this work, the time-dependent Ginzburg-Landau equations are used to produce visualizations of fluxons at JC that show the disorder in the pinned part of the flux-line lattice and the motion of those fluxons along grain boundaries that cause dissipation. Calculated values of JC are consistent with experimental data.

  16. On the global and local nuclear stopping in mass asymmetric nuclear collisions using density-dependent symmetry energy

    Science.gov (United States)

    Amandeep, K.; Suneel, K.

    2017-09-01

    The present theoretical calculations have been performed within the framework of IQMD model to study a particular set of mass symmetric and asymmetric reactions (keeping total mass fixed) over a wide range of incident energies and colliding geometries. It has been observed that global as well as local nuclear stopping is influenced by the mass asymmetry of the reaction strongly. Influence of density-dependent symmetry energy has been observed in local nuclear stopping. Global stopping decreases with the increase in colliding geometry. Effect of colliding geometry on nuclear stopping is more at higher energies.

  17. Micafungin triggers caspase-dependent apoptosis in Candida albicans and Candida parapsilosis biofilms, including caspofungin non-susceptible isolates.

    Science.gov (United States)

    Shirazi, F; Kontoyiannis, D P

    2015-01-01

    Candida biofilms play an important role in infections associated with medical devices and are resistant to antifungals. We hypothesized that the echinocandin micafungin (MICA) exerts an enhanced antifungal activity against caspofungin (CAS)-susceptible (CAS-S) and CAS-non-susceptible (CAS-NS) Candida albicans and Candida parapsilosis which is at least in part through apoptosis, even in the biofilm environment. Apoptosis was characterized by detecting reactive oxygen species (ROS) accumulation, depolarization of mitochondrial membrane potential (MMP), DNA fragmentation, lack of plasma membrane integrity, and metacaspase activation following exposure of Candida biofilm to MICA for 3h at 37°C in RPMI 1640 medium. The minimum inhibitory concentration was higher for CAS (2.0-16.0 μg/mL) than for MICA (1.0-8.0 μg/mL) for Candida biofilms. Elevated intracellular ROS levels and depolarization of MMP was evident in CAS-S C. albicans (3.0-4.2 fold) and C. parapsilosis (4.8-5.4 fold) biofilms compared with CAS-NS (1.2 fold) after exposure to MICA (0.25x-1xMIC). Elevated intracellular ROS levels and depolarization of MMP was evident in CAS-S C. albicans (3.0-4.2 fold) and C. parapsilosis (4.8-5.4 fold) biofilms compared with CAS-NS (1.2 fold) after exposure to MICA (0.25x-1xMIC). Finally higher ß-1, 3 glucan levels were seen in sessile cells compared to planktonic cells, especially in CAS-NS strains. MICA treatment might induce a metacaspase-dependent apoptotic process in biofilms of both CAS-S C. albicans and C. parapsilosis, and to some degree in CAS-NS strains.

  18. Gonadal steroid–dependent effects on bone turnover and bone mineral density in men

    Science.gov (United States)

    Finkelstein, Joel S.; Lee, Hang; Leder, Benjamin Z.; Goldstein, David W.; Hahn, Christopher W.; Hirsch, Sarah C.; Linker, Alex; Perros, Nicholas; Servais, Andrew B.; Taylor, Alexander P.; Webb, Matthew L.; Youngner, Jonathan M.; Yu, Elaine W.

    2016-01-01

    BACKGROUND. Severe gonadal steroid deficiency induces bone loss in adult men; however, the specific roles of androgen and estrogen deficiency in hypogonadal bone loss are unclear. Additionally, the threshold levels of testosterone and estradiol that initiate bone loss are uncertain. METHODS. One hundred ninety-eight healthy men, ages 20–50, received goserelin acetate, which suppresses endogenous gonadal steroid production, and were randomized to treatment with 0, 1.25, 2.5, 5, or 10 grams of testosterone gel daily for 16 weeks. An additional cohort of 202 men was randomized to receive these treatments plus anastrozole, which suppresses conversion of androgens to estrogens. Thirty-seven men served as controls and received placebos for goserelin and testosterone. Changes in bone turnover markers, bone mineral density (BMD) by dual-energy x-ray absorptiometry (DXA), and BMD by quantitative computed tomography (QCT) were assessed in all men. Bone microarchitecture was assessed in 100 men. RESULTS. As testosterone dosage decreased, the percent change in C-telopeptide increased. These increases were considerably greater when aromatization of testosterone to estradiol was also suppressed, suggesting effects of both testosterone and estradiol deficiency. Decreases in DXA BMD were observed when aromatization was suppressed but were modest in most groups. QCT spine BMD fell substantially in all testosterone-dose groups in which aromatization was also suppressed, and this decline was independent of testosterone dose. Estradiol deficiency disrupted cortical microarchitecture at peripheral sites. Estradiol levels above 10 pg/ml and testosterone levels above 200 ng/dl were generally sufficient to prevent increases in bone resorption and decreases in BMD in men. CONCLUSIONS. Estrogens primarily regulate bone homeostasis in adult men, and testosterone and estradiol levels must decline substantially to impact the skeleton. TRIAL REGISTRATION. ClinicalTrials.gov, NCT00114114

  19. A study of size-dependent properties of MoS2 monolayer nanoflakes using density-functional theory.

    Science.gov (United States)

    Javaid, M; Drumm, Daniel W; Russo, Salvy P; Greentree, Andrew D

    2017-08-29

    Novel physical phenomena emerge in ultra-small sized nanomaterials. We study the limiting small-size-dependent properties of MoS 2 monolayer rhombic nanoflakes using density-functional theory on structures of size up to Mo 35 S 70 (1.74 nm). We investigate the structural and electronic properties as functions of the lateral size of the nanoflakes, finding zigzag is the most stable edge configuration, and that increasing size is accompanied by greater stability. We also investigate passivation of the structures to explore realistic settings, finding increased HOMO-LUMO gaps and energetic stability. Understanding the size-dependent properties will inform efforts to engineer electronic structures at the nano-scale.

  20. The dependence of critical current density of GdFeCo layer on composition of thermally assisted STT-RAM

    Science.gov (United States)

    Dai, B.; Zhu, J.; Liu, K.; Yang, L.; Han, J.

    2017-07-01

    Amorphous rare earth-transitional metal (RETM) GdFeCo memory layer with RE- and TM-rich compositions was fabricated in stacks of GdFeCo (10 nm)/Cu (3 nm)/[Co(0.2 nm)/Pd(0.4 nm)]6. Their magnetic properties and spin transfer torque (STT) switching of magnetization were investigated. The maximum magneto-resistance (MR) was around 0.24% for the TM-rich Gd21.4 (Fe90Co10)78.6 memory layer and was -0.03% for the RE-rich Gd29.0 (Fe90Co10)71.0 memory layer. The critical current densities Jc to switch the GdFeCo memory layers are in the range of 1.4 × 107 A/cm2-4.5 × 107 A/cm2. The dependence of critical current density Jc and effective anisotropy constant Keff on Gd composition were also investigated. Both Jc and Keff have maximum values in the Gd composition range from 21-29 at.%, suitable for thermally assisted STT-RAM for storage density exceeding Gb/inch2.

  1. Negative-ion current density dependence of the surface potential of insulated electrode during negative-ion implantation

    International Nuclear Information System (INIS)

    Tsuji, Hiroshi; Okayama, Yoshio; Toyota, Yoshitaka; Gotoh, Yasuhito; Ishikawa, Junzo; Sakai, Shigeki; Tanjyo, Masayasu; Matsuda, Kouji.

    1994-01-01

    Positive ion implantation has been utilized as the method of impurity injection in ultra-LSI production, but the problem of substrate charging cannot be resolved by conventional charge compensation method. It was forecast that by negative ion implantation, this charging problem can be resolved. Recently the experiment on the negative ion implantation into insulated electrodes was carried out, and the effect of negative ion implantation to this problem was proved. However, the dependence of charged potential on the increase of negative ion current at the time of negative ion implantation is a serious problem in large current negative ion implantation hereafter. The charged potential of insulated conductor substrates was measured by the negative ion implantation using the current up to several mA/cm 2 . The experimental method is explained. Medium current density and high current density negative ion implantation and charged potential are reported. Accordingly in negative ion implantation, if current density is optimized, the negative ion implantation without charging can be realized. (K.I.)

  2. Density-dependence in the establishment of juvenile Allium ursinum individuals in a monodominant stand of conspecific adults

    Science.gov (United States)

    Morschhauser, Tamás; Rudolf, Kinga; Botta-Dukát, Zoltán; Oborny, Beáta

    2009-09-01

    We studied the establishment of new genets in a wild garlic population ( Allium ursinum L.) in the herb layer of an oak-hornbeam forest. We tested whether establishment could be successful in relatively small gaps (25 cm) surrounded by adult individuals. Furthermore, we asked whether more empty space in the neighborhood would increase the success. Newly germinated individuals were selected, and observed throughout the growth season. The success of establishment was characterized by the biomass of the bulb at the end of the season. The surrounding vegetation cover was recorded in a 25 cm resolution. We found that the success of establishment had a peak at intermediate neighborhood density. At higher densities, a significant, linear decline was found, indicating competition with the neighbors. At lower values, this trend did not continue, but a plateau was observed, indicating the effect of inverse density-dependence (an Allee effect). The results suggest that a rather broad radius (>25 cm) should be considered when predicting the establishment of new genets in A. ursinum, and beside competition, facilitative interactions should also be taken into consideration. This may explain the tendency of the species for maintaining high, often monodominant cover in the herb layer. Due to the observed efficiency of gap-filling and lateral spreading by sexual reproduction, we predict considerable genetic diversity even in high-cover A. ursinum patches.

  3. Laboratory measurements of ice tensile strength dependence on density and concentration of silicate and polymer impurities at low temperatures

    Science.gov (United States)

    Litwin, K. L.; Beyeler, J. D.; Polito, P. J.; Zygielbaum, B. R.; Sklar, L. S.; Collins, G. C.

    2009-12-01

    The tensile strength of ice bedrock on Titan should strongly influence the effectiveness of the erosional processes responsible for carving the extensive fluvial drainage networks and other surface features visible in images returned by the Cassini and Huygens probes. Recent measurements of the effect of temperature on the tensile strength of low-porosity, polycrystalline ice, without impurities, suggest that ice bedrock at the Titan surface temperature of 93 K may be as much as five times stronger than ice at terrestrial surface temperatures. However, ice bedrock on Titan and other outer solar system bodies may have significant porosity, and impurities such silicates or polymers are possible in such ices. In this laboratory investigation we are exploring the dependence of tensile strength on the density and concentration of impurities, for polycrystalline ice across a wide range of temperatures. We use the Brazilian tensile splitting test to measure strength, and control temperature with dry ice and liquid nitrogen. The 50 mm diameter ice cores are made from a log-normally distributed seed crystal mixture with a median size of 1.4 mm. To control ice density and porosity we vary the packing density of the seed grains in core molds and vary the degree of saturation of the matrix with added near-freezing distilled water. We also vary ice density by blending in a similarly-sized mixture of angular fragments of two types of impurities, a fine-grained volcanic rock and a polyethylene polymer. Because both types of impurities have greater tensile strength than ice at Earth surface temperatures, we expect higher concentrations of impurities to correlate with increased strength for ice-rock and ice-polymer mixtures. However, at the ultra-cold temperatures of the outer planets, we expect significant divergence in the temperature dependence of ice tensile strength for the various mixtures and resulting densities. These measurements will help constrain the range of possible

  4. Water-like anomalies in the core-softened systems: Dependence on the trajectory in density-temperature plane

    International Nuclear Information System (INIS)

    Fomin, Yu.D.; Ryzhov, V.N.

    2011-01-01

    We show that the existence of the water-like anomalies in kinetic coefficients in the core-softened systems depends on the trajectory in ρ-T plane along which the kinetic coefficients are calculated. In particular, it is shown that the diffusion anomaly does exist along the isotherms, but disappears along the isochors. We analyze the applicability of the Rosenfeld entropy scaling relations to the systems with the core-softened potentials demonstrating the water-like anomalies. It is shown that the validity of the Rosenfeld scaling relation for the diffusion coefficient also depends on the trajectory in the ρ-T plane along which the kinetic coefficients and the excess entropy are calculated. In particular, it is valid along isochors, but it breaks down along isotherms. -- Highlights: → We analyze the anomalies in kinetic coefficients in the core-softened systems. → We show that the anomalies depend on the trajectory in density-temperature plane. → The applicability of the Rosenfeld entropy scaling to these systems is analyzed. → The validity of the Rosenfeld scaling relation also depends on the trajectory.

  5. Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application.

    Science.gov (United States)

    Li, Zhendong; Liu, Wenjian; Zhang, Yong; Suo, Bingbing

    2011-04-07

    The excited states of open-shell systems calculated by unrestricted Kohn-Sham-based time-dependent density functional theory (U-TD-DFT) are often heavily spin-contaminated and hence meaningless. This is solved ultimately by the recently proposed spin-adapted time-dependent density functional theory (TD-DFT) (S-TD-DFT) [J. Chem. Phys. 133, 064106 (2010)]. Unlike the standard restricted open-shell Kohn-Sham-based TD-DFT (R-TD-DFT) which can only access the singlet-coupled single excitations, the S-TD-DFT can capture both the singlet- and triplet-coupled single excitations with the same computational effort as the U-TD-DFT. The performances of the three approaches (U-TD-DFT, R-TD-DFT, and S-TD-DFT) are compared for both the spin-conserving and spin-flip excitations of prototypical open-shell systems, the nitrogen (N(2)(+)) and naphthalene (C(10)H(8)(+)) cations. The results show that the S-TD-DFT gives rise to balanced descriptions of excited states of open-shell systems.

  6. Polarization Dependent Bulk-sensitive Valence Band Photoemission Spectroscopy and Density Functional Theory Calculations: Part I. 3d Transition Metals

    Science.gov (United States)

    Ueda, Shigenori; Hamada, Ikutaro

    2017-12-01

    The X-ray polarization dependent valence band HAXPES spectra of 3d transition metals (TMs) of Ti-Zn were measured to investigate the orbital resolved electronic structures by utilizing that the fact the photoionization cross-section of the atomic orbitals strongly depends on the experimental geometry. We have calculated the HAXPES spectra, which correspond to the cross-section weighted densities of states (CSW-DOSs), where the DOSs were obtained by the density functional theory calculations, and we have determined the relative photoionization cross-sections of the 4s and 4p orbitals to the 3d orbital in the 3d TMs. The experimentally obtained bulk-sensitive 3d and 4s DOSs were good agreement with the calculated DOSs in Ti, V, Cr, and Cu. In contrast, the deviations between the experimental and calculated 3d DOSs for Mn, Fe, Co, Ni were found, suggesting that the electron correlation plays an important role in the electronic structures for these materials.

  7. Density-dependent resource selection by a terrestrial herbivore in response to sea-to-land nutrient transfer by seals.

    Science.gov (United States)

    McLoughlin, Philip D; Lysak, Kenton; Debeffe, Lucie; Perry, Thomas; Hobson, Keith A

    2016-08-01

    Sea-to-land nutrient transfers can connect marine food webs to those on land, creating a dependence on marine webs by opportunistic species. We show how nitrogen, imported by gray seals, Halichoerus grypus, and traced through stable isotope (δ 15 N) measurements in marram grass, Ammophila breviligulata, significantly alters foraging behavior of a free-roaming megaherbivore (feral horses, Equus ferus caballus) on Sable Island, Canada. Values of δ 15 N correlated with protein content of marram and strongly related to pupping-seal densities, and positively influenced selective foraging by horses. The latter was density dependent, consistent with optimal foraging theory. We present the first demonstration of how sea-to-land nutrient transfers can affect the behavioral process of resource selection (resource use relative to availability) of terrestrial consumers. We hypothesize that persistence of horses on Sable Island is being facilitated by N subsidies. Our results have relevance to advancing theory on trophic dynamics in island biogeography and metaecosystem ecology. © 2016 by the Ecological Society of America.

  8. Synthesis and Ag-loading-density-dependent photocatalytic activity of Ag@TiO{sub 2} hybrid nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Deliang, E-mail: dlchen@zzu.edu.cn [School of Materials Science and Engineering, Zhengzhou University, 100 Science Road, Zhengzhou 450001 (China); Chen, Qianqian; Ge, Lianfang; Yin, Li; Fan, Bingbing; Wang, Hailong; Lu, Hongxia; Xu, Hongliang [School of Materials Science and Engineering, Zhengzhou University, 100 Science Road, Zhengzhou 450001 (China); Zhang, Rui [School of Materials Science and Engineering, Zhengzhou University, 100 Science Road, Zhengzhou 450001 (China); Laboratory of Aeronautical Composites, Zhengzhou Institute of Aeronautical Industry Management, 2 University Road, Zhengzhou 450046 (China); Shao, Guosheng [UK-China Centre for Multi-functional Nanomaterials, Zhengzhou University, Zhengzhou 450001 (China); Institute for Renewable Energy and Environmental Technology, University of Bolton, Bolton BL3 5AB (United Kingdom)

    2013-11-01

    Silver-decorated TiO{sub 2} nanoparticles (Ag@TiO{sub 2}) were synthesized by photoreducing Ag{sup +} species in an EG–ethanol solution in the presence of TiO{sub 2} (P25) nanoparticles. The TEM observations indicate that the Ag nanoclusters (NCs) with a size range of 1–3 nm were uniformly anchored on the surfaces of TiO{sub 2} nanoparticles. The Ag@TiO{sub 2} nanocomposites with various amounts of Ag NCs (0.5–10% in mass) were synthesized by changing the concentrations of Ag{sup +} in their precursors. The photocatalytic activity of the as-synthesized Ag@TiO{sub 2} nanocomposites was investigated by photodegradating RhB dye under visible-light irradiation (λ ≥ 400 nm). The results show that the as-obtained Ag@TiO{sub 2} nanocomposites show a novel Ag-loading-density-dependent photocatalytic activity, and that the Ag@TiO{sub 2} photocatalyst with ∼1% Ag NCs has the best photocatalytic performance with a high rate constant, 22 times higher than that of P25 TiO{sub 2} under the same condition. The enhanced photocatalytic performance should be attributed to the LSPR property of Ag NCs. The possible mechanism for the Ag-loading-density-dependent photocatalytic performance was discussed in detail.

  9. Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method

    Energy Technology Data Exchange (ETDEWEB)

    Betzinger, Markus

    2011-12-14

    In this thesis, we extended the applicability of the full-potential linearized augmented-plane-wave (FLAPW) method, one of the most precise, versatile and generally applicable electronic structure methods for solids working within the framework of density-functional theory (DFT), to orbital-dependent functionals for the exchange-correlation (xc) energy. Two different schemes that deal with orbital-dependent functionals, the Kohn-Sham (KS) and the generalized Kohn-Sham (gKS) formalism, have been realized. Hybrid functionals, combining some amount of the orbital-dependent exact exchange energy with local or semi-local functionals of the density, are implemented within the gKS scheme. We work in particular with the PBE0 hybrid of Perdew, Burke, and Ernzerhof. Our implementation relies on a representation of the non-local exact exchange potential - its calculation constitutes the most time consuming step in a practical calculation - by an auxiliary mixed product basis (MPB). In this way, the matrix elements of the Hamiltonian corresponding to the non-local potential become a Brillouin-zone (BZ) sum over vector-matrix-vector products. Several techniques are developed and explored to further accelerate our numerical scheme. We show PBE0 results for a variety of semiconductors and insulators. In comparison with experiment, the PBE0 functional leads to improved band gaps and an improved description of localized states. Even for the ferromagnetic semiconductor EuO with localized 4f electrons, the electronic and magnetic properties are correctly described by the PBE0 functional. Subsequently, we discuss the construction of the local, multiplicative exact exchange (EXX) potential from the non-local, orbital-dependent exact exchange energy. For this purpose we employ the optimized effective potential (OEP) method. Central ingredients of the OEP equation are the KS wave-function response and the single-particle density response function. We show that a balance between the LAPW

  10. Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method

    International Nuclear Information System (INIS)

    Betzinger, Markus

    2011-01-01

    In this thesis, we extended the applicability of the full-potential linearized augmented-plane-wave (FLAPW) method, one of the most precise, versatile and generally applicable electronic structure methods for solids working within the framework of density-functional theory (DFT), to orbital-dependent functionals for the exchange-correlation (xc) energy. Two different schemes that deal with orbital-dependent functionals, the Kohn-Sham (KS) and the generalized Kohn-Sham (gKS) formalism, have been realized. Hybrid functionals, combining some amount of the orbital-dependent exact exchange energy with local or semi-local functionals of the density, are implemented within the gKS scheme. We work in particular with the PBE0 hybrid of Perdew, Burke, and Ernzerhof. Our implementation relies on a representation of the non-local exact exchange potential - its calculation constitutes the most time consuming step in a practical calculation - by an auxiliary mixed product basis (MPB). In this way, the matrix elements of the Hamiltonian corresponding to the non-local potential become a Brillouin-zone (BZ) sum over vector-matrix-vector products. Several techniques are developed and explored to further accelerate our numerical scheme. We show PBE0 results for a variety of semiconductors and insulators. In comparison with experiment, the PBE0 functional leads to improved band gaps and an improved description of localized states. Even for the ferromagnetic semiconductor EuO with localized 4f electrons, the electronic and magnetic properties are correctly described by the PBE0 functional. Subsequently, we discuss the construction of the local, multiplicative exact exchange (EXX) potential from the non-local, orbital-dependent exact exchange energy. For this purpose we employ the optimized effective potential (OEP) method. Central ingredients of the OEP equation are the KS wave-function response and the single-particle density response function. We show that a balance between the LAPW

  11. Negative density dependence of sympatric Hinge-back Tortoises (Kinixys erosa and K. homeana in West Africa

    Directory of Open Access Journals (Sweden)

    Luca Luiselli

    2008-05-01

    Full Text Available A series of 59 transect surveys was conducted in selected wet forest habitats, along the coast of West Africa, to estimate the density distribution of African Hinge-back tortoises (Kinixys homeana and K. erosa. Line transect data were fed into a simple model to derive a detection function. The parameters estimated by the model produced an elaborate characterisation of tortoise distribution, which proved to be useful in the formulation of hypotheses about tortoise densities. Line transect data were analysed by DISTANCE, with a series of key and the series adjustment: the uniform function, the 1-parameter half-normal function, and the 2-parameter hazard-rate function were considered as key functions; the cosine series, simple polynomials, and Hermite polynomials were considered as series expansions. The detection function was estimated separately for Kinixys homeana and K. erosa, and for transects grouped for each study area by considering all the combinations of the above key functions and series expansions. The Akaike Information Criterion (AIC was computed for each candidate model and used for model selection. The best model of the detection function, for both the tortoise species was the uniform function with no series expansion. Model results indicated that the density of the two species was inversely related at the local scale, and complementary across the region; such that the density of one species increases from West to East while the other one declines. Overall, the comparison of density estimates between the two tortoises is consistent with a former hypothesis suggesting inter-specific competition and consequent resource partitioning. Other causes may contribute to explain the observed patterns, including the low productivity of rainforest habitats and long-term human perturbation.

  12. Electronic and Optical Properties of Small Hydrogenated Silicon Quantum Dots Using Time-Dependent Density Functional Theory

    Directory of Open Access Journals (Sweden)

    Muhammad Mus-’ab Anas

    2015-01-01

    Full Text Available This paper presents a systematic study of the absorption spectrum of various sizes of small hydrogenated silicon quantum dots of quasi-spherical symmetry using the time-dependent density functional theory (TDDFT. In this study, real-time and real-space implementation of TDDFT involving full propagation of the time-dependent Kohn-Sham equations were used. The experimental results for SiH4 and Si5H12 showed good agreement with other earlier calculations and experimental data. Then these calculations were extended to study larger hydrogenated silicon quantum dots with diameter up to 1.6 nm. It was found that, for small quantum dots, the absorption spectrum is atomic-like while, for relatively larger (1.6 nm structure, it shows bulk-like behavior with continuous plateau with noticeable peak. This paper also studied the absorption coefficient of silicon quantum dots as a function of their size. Precisely, the dependence of dot size on the absorption threshold is elucidated. It was found that the silicon quantum dots exhibit direct transition of electron from HOMO to LUMO states; hence this theoretical contribution can be very valuable in discerning the microscopic processes for the future realization of optoelectronic devices.

  13. The association of the Clock 3111 T/C SNP with lipids and lipoproteins including small dense low-density lipoprotein: results from the Mima study

    Directory of Open Access Journals (Sweden)

    Takahashi Kaoru

    2010-10-01

    Full Text Available Abstract Background The clock molecule plays major roles in circadian rhythmicity and regulating lipid and glucose metabolism in peripheral organs. Disruption of the circadian rhythm can lead to cardiometabolic disorders. The existence of small dense low-density lipoprotein (sdLDL in the circulation, an abnormality of lipid metabolism, in part associated with lifestyle, is also one of risk parameters for cardiometabolic disorders. The 3111 T/C single nucleotide polymorphism (SNP of the Clock gene has been reported to be associated with lifestyle including morning/evening preference. We investigated whether the Clock 3111 T/C SNP may affect lipids and lipoproteins including sdLDL. Methods In 365 community-dwelling subjects (170 men and 195 women, mean age 63 ± 14 years, the 3111 T/C SNP was genotyped using a fluorescent allele-specific DNA primer assay system. The levels of sdLDL were measured with the electrophoretic separation of lipoproteins employing the Lipoprint system. Results The frequency of the Clock 3111 C allele was 0.14. The area of sdLDL did not differ between the subjects with obesity and those without. In carriers of T/T homozygotes, the area of sdLDL was significantly higher compared with carriers of the C allele (T/C or C/C (1.7 ± 3.4 vs. 0.8 ± 1.9%; p Clock 3111 T/C SNP (β = -0.114, p Conclusion Our findings indicated that the Clock 3111 T/C SNP might be associated with the existence of sdLDL.

  14. Effects of Solvation on One- and Two-Photon Spectra of Coumarin Derivatives: A Time-Dependent Density Functional Theory Study (Postprint)

    National Research Council Canada - National Science Library

    Pachter, Ruth; Nguyen, Kiet A; Day, Paul N

    2007-01-01

    We report one- and two-photon absorption excitation energies and cross sections for a series of 7-aminocoumarins using time-dependent density functional theory with various basis sets and functionals...

  15. Population dynamics models based on cumulative density dependent feedback: A link to the logistic growth curve and a test for symmetry using aphid data

    NARCIS (Netherlands)

    Matis, J.H.; Kiffe, T.R.; Werf, van der W.; Costamagna, A.C.; Matis, T.I.; Grant, W.E.

    2009-01-01

    Density dependent feedback, based on cumulative population size, has been advocated to explain and mathematically characterize “boom and bust” population dynamics. Such feedback results in a bell-shaped population trajectory of the population density. Here, we note that this trajectory is

  16. Air density dependence of the response of the PTW SourceCheck 4pi ionization chamber for 125I brachytherapy seeds.

    Science.gov (United States)

    Torres Del Río, J; Tornero-López, A M; Guirado, D; Pérez-Calatayud, J; Lallena, A M

    2017-06-01

    To analyze the air density dependence of the response of the new SourceCheck 4pi ionization chamber, manufactured by PTW. The air density dependence of three different SourceCheck 4pi chambers was studied by measuring 125 I sources. Measurements were taken by varying the pressure from 746.6 to 986.6hPa in a pressure chamber. Three different HDR 1000 Plus ionization chambers were also analyzed under similar conditions. A linear and a potential-like function of the air density were fitted to experimental data and their achievement in describing them was analyzed. SourceCheck 4pi chamber response showed a residual dependence on the air density once the standard pressure and temperature factor was applied. The chamber response was overestimated when the air density was below that under normal atmospheric conditions. A similar dependence was found for the HDR 1000 Plus chambers analyzed. A linear function of the air density permitted a very good description of this residual dependence, better than with a potential function. No significant variability between the different specimens of the same chamber model studied was found. The effect of overestimation observed in the chamber responses once they are corrected for the standard pressure and temperature may represent a non-negligible ∼4% overestimation in high altitude cities as ours (700m AMSL). This overestimation behaves linearly with the air density in all cases analyzed. Copyright © 2017 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

  17. Correlation analysis between bone density measured by quantitative CT and blood sugar level of aged patients with non-insulin-dependent diabetes mellitus

    International Nuclear Information System (INIS)

    Wang Guizhi; Liang Ping; Qiao Junhua; Liu Chunyan

    2008-01-01

    Objective: To approach the correlation between the bone density measured by quantitative CT and the blood sugar level of the aged patients with non-insulin-dependent diabetes mellitus, and observe the effects of the blood sugar level on the bone density. Methods: The lumbar bone densities and the blood sugar levels of 160 aged patients with non-insulin-dependent diabetes mellitus (hyperglycemia group 80 cases, euglycemia group 80 cases ) and the healthy aged people (80 cases) were detected by quantitative CT and serum biochemical detection; the correlation between the blood sugar level and the bone density and the osteoporosis occurrence status of aged people in various groups were analyzed. Results: The bone density in the non-insulin-dependent diabetes and hyperglycemia group was lower than those in normal (control) group and non-insulin-dependent diabetes and euglycemia group (P<0.05); the morbility of osteoporosis in the non-insulin-dependent diabetes and hyperglycemia group was higher than those in normal (control) group and non-insulin-dependent diabetes and euglycemia group (P<0.05); negative correlation was found between the bone density and the blood sugar level (aged male group: r=-0.7382, P=0.0013; aged female group: r=-0.8343, P=0.0007). Conclusion: The blood sugar level affects the bone density of the aged patients with non-insulin-dependent diabetes mellitus; the higher the blood sugar level, the lower the bone density. The non-insulin-dependent diabetes aged patients with hyperglycemia have the liability of osteoporosis. (authors)

  18. Activated platelets contribute to oxidized low-density lipoproteins and dysfunctional high-density lipoproteins through a phospholipase A2-dependent mechanism

    NARCIS (Netherlands)

    Blache, Denis; Gautier, Thomas; Tietge, Uwe J. F.; Lagrost, Laurent

    Plasma activity of secretory phospholipase A2 (sPLA2) increases in patients with cardiovascular disease. The present study investigated whether platelet-released sPLA2 induces low-density lipoprotein (LDL) and high-density lipoprotein (HDL) modifications that translate into changes in lipoprotein

  19. Excited states of ReO4-: A comprehensive time-dependent relativistic density functional theory study

    Science.gov (United States)

    Xu, Wenhua; Ma, Jianyi; Peng, Daoling; Zou, Wenli; Liu, Wenjian; Staemmler, Volker

    2009-02-01

    The perrhenate anion, ReO4-, is taken as a showcase of heavy transition metal complexes, to examine the performance of time-dependent relativistic density functional linear response theory for electronic excitations, which is based on a newly proposed exact two-component Hamiltonian resulting from the symmetrized elimination of the small component. In total 30 scalar and 63 spinor excited states are investigated and the results are grossly in good agreement with those by the singles and doubles coupled-cluster linear response theory. It is found that only a few scalar states of 3T1 and 3T2 symmetries are split significantly by the spin-orbit coupling, whereas only those excited states involving the Rydberg-type virtual orbital are affected by the solvent effects. The nature of the optical absorption spectra is also highlighted.

  20. Excited states of ReO4-: A comprehensive time-dependent relativistic density functional theory study

    International Nuclear Information System (INIS)

    Xu Wenhua; Ma Jianyi; Peng Daoling; Zou Wenli; Liu Wenjian; Staemmler, Volker

    2009-01-01

    The perrhenate anion, ReO 4 - , is taken as a showcase of heavy transition metal complexes, to examine the performance of time-dependent relativistic density functional linear response theory for electronic excitations, which is based on a newly proposed exact two-component Hamiltonian resulting from the symmetrized elimination of the small component. In total 30 scalar and 63 spinor excited states are investigated and the results are grossly in good agreement with those by the singles and doubles coupled-cluster linear response theory. It is found that only a few scalar states of 3 T 1 and 3 T 2 symmetries are split significantly by the spin-orbit coupling, whereas only those excited states involving the Rydberg-type virtual orbital are affected by the solvent effects. The nature of the optical absorption spectra is also highlighted

  1. Time-dependent density functional theory for the charging kinetics of electric double layer containing room-temperature ionic liquids.

    Science.gov (United States)

    Lian, Cheng; Zhao, Shuangliang; Liu, Honglai; Wu, Jianzhong

    2016-11-28

    Understanding the charging kinetics of electric double layers is of fundamental importance for the design and development of novel electrochemical devices such as supercapacitors and field-effect transistors. In this work, we study the dynamic behavior of room-temperature ionic liquids using a classical time-dependent density functional theory that accounts for the molecular excluded volume effects, the electrostatic correlations, and the dispersion forces. While the conventional models predict a monotonic increase of the surface charge with time upon application of an electrode voltage, our results show that dispersion between ions results in a non-monotonic increase of the surface charge with the duration of charging. Furthermore, we investigate the effects of van der Waals attraction between electrode/ionic-liquid interactions on the charging processes.

  2. Drifting solutions with elliptic symmetry for the compressible Navier-Stokes equations with density-dependent viscosity

    International Nuclear Information System (INIS)

    An, Hongli; Yuen, Manwai

    2014-01-01

    In this paper, we investigate the analytical solutions of the compressible Navier-Stokes equations with dependent-density viscosity. By using the characteristic method, we successfully obtain a class of drifting solutions with elliptic symmetry for the Navier-Stokes model wherein the velocity components are governed by a generalized Emden dynamical system. In particular, when the viscosity variables are taken the same as Yuen [M. W. Yuen, “Analytical solutions to the Navier-Stokes equations,” J. Math. Phys. 49, 113102 (2008)], our solutions constitute a generalization of that obtained by Yuen. Interestingly, numerical simulations show that the analytical solutions can be used to explain the drifting phenomena of the propagation wave like Tsunamis in oceans

  3. Iterative diagonalization of non-Hermitian eigenproblems in time-dependent density-functional and many-body perturbation theory

    Science.gov (United States)

    Bai, Zhaojun; Rocca, Dario; Li, Ren-Cang; Galli, Giulia

    2012-02-01

    We present a technique for the iterative diagonalization of random-phase approximation (RPA) matrices, which are encountered in the framework of time-dependent density-functional theory (TDDFT) and in the solution of the Bethe-Salpeter equation (BSE) [1]. The non-Hermitian character of these matrices does not permit a straightforward application of standard iterative techniques used, i.e., for the diagonalization of ground state Hamiltonians. We first introduce a new block variational principle for RPA matrices. We then develop an algorithm for the simultaneous calculation of multiple eigenvalues and eigenvectors, with convergence and stability properties similar to techniques used to iteratively diagonalize Hermitian matrices. The algorithm is validated by computing multiple low-lying excitation energies of molecules at both the TDDFT and BSE level.[4pt] [1] D. Rocca, Z. Bai, R.-C. Li, and G. Galli, submitted to J. Chem. Phys.

  4. On the calculation of the structure of charge-stabilized colloidal dispersions using density-dependent potentials

    International Nuclear Information System (INIS)

    Castañeda-Priego, R; Lobaskin, V; Mixteco-Sánchez, J C; Rojas-Ochoa, L F; Linse, P

    2012-01-01

    The structure of charge-stabilized colloidal dispersions has been studied through a one-component model using a Yukawa potential with density-dependent parameters examined with integral equation theory and Monte Carlo simulations. Partial thermodynamic consistency was guaranteed by considering the osmotic pressure of the dispersion from the approximate mean-field renormalized jellium and Poisson-Boltzmann cell models. The colloidal structures could be accurately described by the Ornstein-Zernike equation with the Rogers-Young closure by using the osmotic pressure from the renormalized jellium model. Although we explicitly show that the correct effective pair-potential obtained from the inverse Monte Carlo method deviates from the Yukawa shape, the osmotic pressure constraint allows us to have a good description of the colloidal structure without losing information on the system thermodynamics. Our findings are corroborated by primitive model simulations of salt-free colloidal dispersions. (paper)

  5. Spatio-temporal dynamics of a fish predator: Density-dependent and hydrographic effects on Baltic Sea cod population.

    Directory of Open Access Journals (Sweden)

    Valerio Bartolino

    Full Text Available Understanding the mechanisms of spatial population dynamics is crucial for the successful management of exploited species and ecosystems. However, the underlying mechanisms of spatial distribution are generally complex due to the concurrent forcing of both density-dependent species interactions and density-independent environmental factors. Despite the high economic value and central ecological importance of cod in the Baltic Sea, the drivers of its spatio-temporal population dynamics have not been analytically investigated so far. In this paper, we used an extensive trawl survey dataset in combination with environmental data to investigate the spatial dynamics of the distribution of the Eastern Baltic cod during the past three decades using Generalized Additive Models. The results showed that adult cod distribution was mainly affected by cod population size, and to a minor degree by small-scale hydrological factors and the extent of suitable reproductive areas. As population size decreases, the cod population concentrates to the southern part of the Baltic Sea, where the preferred more marine environment conditions are encountered. Using the fitted models, we predicted the Baltic cod distribution back to the 1970s and a temporal index of cod spatial occupation was developed. Our study will contribute to the management and conservation of this important resource and of the ecosystem where it occurs, by showing the forces shaping its spatial distribution and therefore the potential response of the population to future exploitation and environmental changes.

  6. The role of density-dependent and -independent processes in spawning habitat selection by salmon in an Arctic riverscape.

    Directory of Open Access Journals (Sweden)

    Brock M Huntsman

    Full Text Available Density-dependent (DD and density-independent (DI habitat selection is strongly linked to a species' evolutionary history. Determining the relative importance of each is necessary because declining populations are not always the result of altered DI mechanisms but can often be the result of DD via a reduced carrying capacity. We developed spatially and temporally explicit models throughout the Chena River, Alaska to predict important DI mechanisms that influence Chinook salmon spawning success. We used resource-selection functions to predict suitable spawning habitat based on geomorphic characteristics, a semi-distributed water-and-energy balance hydrologic model to generate stream flow metrics, and modeled stream temperature as a function of climatic variables. Spawner counts were predicted throughout the core and periphery spawning sections of the Chena River from escapement estimates (DD and DI variables. Additionally, we used isodar analysis to identify whether spawners actively defend spawning habitat or follow an ideal free distribution along the riverscape. Aerial counts were best explained by escapement and reference to the core or periphery, while no models with DI variables were supported in the candidate set. Furthermore, isodar plots indicated habitat selection was best explained by ideal free distributions, although there was strong evidence for active defense of core spawning habitat. Our results are surprising, given salmon commonly defend spawning resources, and are likely due to competition occurring at finer spatial scales than addressed in this study.

  7. Measurements of density dependent intensity ratios of extreme ultraviolet line emission from Fe X, XI, and XII

    Science.gov (United States)

    Shimizu, Erina; Ali, Safdar; Tsuda, Takashi; Sakaue, Hiroyuki A.; Kato, Daiji; Murakami, Izumi; Hara, Hirohisa; Watanabe, Tetsuya; Nakamura, Nobuyuki

    2017-05-01

    We report high-resolution density dependent intensity ratio measurements for middle charge states of iron in the extreme ultraviolet (EUV) spectral wavelength range of 160-200 Å. The measurements were performed at the Tokyo EBIT laboratory by employing a flat-field grazing incidence spectrometer installed on a low energy compact electron beam ion trap. The intensity ratios for several line pairs stemming from Fe X, Fe XI and Fe XII were extracted from spectra collected at the electron beam energies of 340 and 400 eV by varying the beam current between 7.5 and 12 mA at each energy. In addition, the effective electron densities were obtained experimentally by imaging the electron beam profile and ion cloud size with a pinhole camera and visible spectrometer, respectively. In this paper, the experimental results are compared with previous data from the literature and with the present calculations performed using a collisional-radiative model. Our experimental results show a rather good agreement with the calculations and previous reported results.

  8. Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation.

    Science.gov (United States)

    Liu, Jie; Liang, WanZhen

    2011-07-07

    We present the analytical expression and computer implementation for the second-order energy derivatives of the electronic excited state with respect to the nuclear coordinates in the time-dependent density functional theory (TDDFT) with Gaussian atomic orbital basis sets. Here, the Tamm-Dancoff approximation to the full TDDFT is adopted, and therefore the formulation process of TDDFT excited-state Hessian is similar to that of configuration interaction singles (CIS) Hessian. However, due to the replacement of the Hartree-Fock exchange integrals in CIS with the exchange-correlation kernels in TDDFT, many quantitative changes in the derived equations are arisen. The replacement also causes additional technical difficulties associated with the calculation of a large number of multiple-order functional derivatives with respect to the density variables and the nuclear coordinates. Numerical tests on a set of test molecules are performed. The simulated excited-state vibrational frequencies by the analytical Hessian approach are compared with those computed by CIS and the finite-difference method. It is found that the analytical Hessian method is superior to the finite-difference method in terms of the computational accuracy and efficiency. The numerical differentiation can be difficult due to root flipping for excited states that are close in energy. TDDFT yields more exact excited-state vibrational frequencies than CIS, which usually overestimates the values.

  9. Faecal egg counts from field experiment reveal density dependence in helminth fecundity: Strongyloides robustus infecting grey squirrels (Sciurus carolinensis).

    Science.gov (United States)

    Romeo, Claudia; Wauters, L A; Cauchie, S; Martinoli, A; Matthysen, E; Saino, N; Ferrari, N

    2014-09-01

    Investigation of endo-macroparasite infections in living animals relies mostly on indirect methods aimed to detect parasite eggs in hosts' faeces. However, faecal flotation does not provide quantitative information on parasite loads, whereas faecal egg count (FEC) techniques may not give reliable estimates of parasite intensity, since egg production may be affected by density-dependent effects on helminth fecundity. We addressed this issue using Eastern grey squirrels (Sciurus carolinensis) and their gastrointestinal nematode Strongyloides robustus to assess the performance of coprological techniques and to investigate factors affecting parasite fecundity. We compared results of gut examination, flotation and McMaster FECs in 65 culled grey squirrels. Sensitivity and specificity of flotation were 81.2% (Confidence Interval, CI 54.3-95.9%) and 85.7% (CI 72.7-94.1%), respectively, resulting in low positive predictive values when infection prevalence is low. Individual parasite fecundity (no. of eggs/adult female worm) was negatively affected by S. robustus intensity, leading to a non-linear relationship between parasite load and eggs/gram of faeces (EPG). As a consequence, whereas flotation may be a valid method to perform the first screening of infection status, FECs are not a reliable method to estimate S. robustus intensity, since diverse values of EPG may correspond to the same number of parasites. Neither the amount of analysed faeces nor the season had any effect on EPG, indicating that the observed reduction in helminth fecundity is likely caused exclusively by density-dependent processes such as competition among worms or host immune response.

  10. Diet and density dependent competition affect larval performance and oviposition site selection in the mosquito species Aedes albopictus (Diptera: Culicidae

    Directory of Open Access Journals (Sweden)

    Yoshioka Miho

    2012-10-01

    Full Text Available Abstract Background Oviposition-site choice is an essential component of the life history of all mosquito species. According to the oviposition-preference offspring-performance (P-P hypothesis, if optimizing offspring performance and fitness ensures high overall reproductive fitness for a given species, the female should accurately assess details of the heterogeneous environment and lay her eggs preferentially in sites with conditions more suitable to offspring. Methods We empirically tested the P-P hypothesis using the mosquito species Aedes albopictus by artificially manipulating two habitat conditions: diet (measured as mg of food added to a container and conspecific density (CD; number of pre-existing larvae of the same species. Immature development (larval mortality, development time to pupation and time to emergence and fitness (measured as wing length were monitored from first instar through adult emergence using a factorial experimental design over two ascending gradients of diet (2.0, 3.6, 7.2 and 20 mg food/300 ml water and CD (0, 20, 40 and 80 larvae/300 ml water. Treatments that exerted the most contrasting values of larval performance were recreated in a second experiment consisting of single-female oviposition site selection assay. Results Development time decreased as food concentration increased, except from 7.2 mg to 20.0 mg (Two-Way CR ANOVA Post-Hoc test, P > 0.1. Development time decreased also as conspecific density increased from zero to 80 larvae (Two-Way CR ANOVA Post-Hoc test, P . Combined, these results support the role of density-dependent competition for resources as a limiting factor for mosquito larval performance. Oviposition assays indicated that female mosquitoes select for larval habitats with conspecifics and that larval density was more important than diet in driving selection for oviposition sites. Conclusions This study supports predictions of the P-P hypothesis and provides a mechanistic understanding

  11. Pressure dependence of the optical properties of the charge-density-wave compound LaTe2

    Energy Technology Data Exchange (ETDEWEB)

    Lavagnini, M.; Sacchetti, A.; Degiorgi, L.; /Zurich, ETH; Arcangeletti, E.; Baldassarre, L.; Postorino, P.; Lupi, S.; /Rome U.; Perucchi, A.; /INFM, Trieste; Shin, K.Y.; Fisher, I.R.; /Stanford U., Geballe Lab.

    2009-12-14

    We report the pressure dependence of the optical response of LaTe{sub 2}, which is deep in the charge-density-wave (CDW) ground state even at 300 K. The reflectivity spectrum is collected in the mid-infrared spectral range at room temperature and at pressures between 0 and 7 GPa. We extract the energy scale due to the single particle excitation across the CDW gap and the Drude weight. We establish that the gap decreases upon compressing the lattice, while the Drude weight increases. This signals a reduction in the quality of nesting upon applying pressure, therefore inducing a lesser impact of the CDW condensate on the electronic properties of LaTe{sub 2}. The consequent suppression of the CDW gap leads to a release of additional charge carriers, manifested by the shift of weight from the gap feature into the metallic component of the optical response. On the contrary, the power-law behavior, seen in the optical conductivity at energies above the gap excitation and indicating a weakly interacting limit within the Tomonaga-Luttinger liquid scenario, seems to be only moderately dependent on pressure.

  12. Stochastic estimation of nuclear level density in the nuclear shell model: An application to parity-dependent level density in 58Ni

    Directory of Open Access Journals (Sweden)

    Noritaka Shimizu

    2016-02-01

    Full Text Available We introduce a novel method to obtain level densities in large-scale shell-model calculations. Our method is a stochastic estimation of eigenvalue count based on a shifted Krylov-subspace method, which enables us to obtain level densities of huge Hamiltonian matrices. This framework leads to a successful description of both low-lying spectroscopy and the experimentally observed equilibration of Jπ=2+ and 2− states in 58Ni in a unified manner.

  13. Modeling on oxide dependent 2DEG sheet charge density and threshold voltage in AlGaN/GaN MOSHEMT

    Science.gov (United States)

    Panda, J.; Jena, K.; Swain, R.; Lenka, T. R.

    2016-04-01

    We have developed a physics based analytical model for the calculation of threshold voltage, two dimensional electron gas (2DEG) density and surface potential for AlGaN/GaN metal oxide semiconductor high electron mobility transistors (MOSHEMT). The developed model includes important parameters like polarization charge density at oxide/AlGaN and AlGaN/GaN interfaces, interfacial defect oxide charges and donor charges at the surface of the AlGaN barrier. The effects of two different gate oxides (Al2O3 and HfO2) are compared for the performance evaluation of the proposed MOSHEMT. The MOSHEMTs with Al2O3 dielectric have an advantage of significant increase in 2DEG up to 1.2 × 1013 cm-2 with an increase in oxide thickness up to 10 nm as compared to HfO2 dielectric MOSHEMT. The surface potential for HfO2 based device decreases from 2 to -1.6 eV within 10 nm of oxide thickness whereas for the Al2O3 based device a sharp transition of surface potential occurs from 2.8 to -8.3 eV. The variation in oxide thickness and gate metal work function of the proposed MOSHEMT shifts the threshold voltage from negative to positive realizing the enhanced mode operation. Further to validate the model, the device is simulated in Silvaco Technology Computer Aided Design (TCAD) showing good agreement with the proposed model results. The accuracy of the developed calculations of the proposed model can be used to develop a complete physics based 2DEG sheet charge density and threshold voltage model for GaN MOSHEMT devices for performance analysis.

  14. Density dependence of nucleon radius and mass in the global color symmetry model of QCD with a sophisticated effective gluon propagator

    International Nuclear Information System (INIS)

    Chang Lei; Liu Yuxin; Guo Hua

    2005-01-01

    Making use of the global color symmetry model (GCM) at finite chemical potential and with a sophisticated effective gluon propagator, the density dependence of the bag constant, the total energy and the radius of a nucleon in nuclear matter is investigated. A maximal nuclear matter density for the existence of the bag with three quarks confined within is given as about 8 times the normal nuclear matter density. The calculated results indicate that, before the maximal density is reached, the bag constant and the total energy of a nucleon decrease, and the radius of a nucleon increases, with the increasing of the nuclear matter density. As the maximal nuclear matter density is reached, the mass and the bag constant of the nucleon vanish and the radius becomes infinite suddenly. It manifests that a phase transition from nucleons to quarks takes place. Meanwhile, shortening the interaction range among quarks can induce the phase transition to happen easier

  15. Optical to ultraviolet spectra of sandwiches of benzene and transition metal atoms: Time dependent density functional theory and many-body calculations

    DEFF Research Database (Denmark)

    Martinez, Jose Ignacio; García Lastra, Juan Maria; Lopez, M. J.

    2010-01-01

    the optical properties according to specific functionality targets. The differences in the spectra could be used to identify relative abundances of isomers with different spins in experimental studies. As a salient feature, this theoretical spectroscopic analysis predicts the metallization of the infinite (Ti......The optical spectra of sandwich clusters formed by transition metal atoms (titanium, vanadium, and chromium) intercalated between parallel benzene molecules have been studied by time-dependent density functional theory (TDDFT) and many-body perturbation theory. Sandwiches with different number...... of layers, including infinite chains, are considered. The lowest excitation energy peaks in the spectra are characteristic of the robust bonding in these complexes. The excitation energies vary in a systematic way with the metal atoms and with the cluster size, and so these materials could be used to tune...

  16. Quantum fluid dynamics based current-density functional study of a helium atom in a strong time-dependent magnetic field

    Science.gov (United States)

    Vikas, Hash(0x125f4490)

    2011-02-01

    Evolution of the helium atom in a strong time-dependent (TD) magnetic field ( B) of strength up to 1011 G is investigated through a quantum fluid dynamics (QFD) based current-density functional theory (CDFT). The TD-QFD-CDFT computations are performed through numerical solution of a single generalized nonlinear Schrödinger equation employing vector exchange-correlation potentials and scalar exchange-correlation density functionals that depend both on the electronic charge-density and the current-density. The results are compared with that obtained from a B-TD-QFD-DFT approach (based on conventional TD-DFT) under similar numerical constraints but employing only scalar exchange-correlation potential dependent on electronic charge-density only. The B-TD-QFD-DFT approach, at a particular TD magnetic field-strength, yields electronic charge- and current-densities as well as exchange-correlation potential resembling with that obtained from the time-independent studies involving static (time-independent) magnetic fields. However, TD-QFD-CDFT electronic charge- and current-densities along with the exchange-correlation potential and energy differ significantly from that obtained using B-TD-QFD-DFT approach, particularly at field-strengths >109 G, representing dynamical effects of a TD field. The work concludes that when a helium atom is subjected to a strong TD magnetic field of order >109 G, the conventional TD-DFT based approach differs "dynamically" from the CDFT based approach under similar computational constraints.

  17. Quantum fluid dynamics based current-density functional study of a helium atom in a strong time-dependent magnetic field

    International Nuclear Information System (INIS)

    Vikas

    2011-01-01

    Evolution of the helium atom in a strong time-dependent (TD) magnetic field (B) of strength up to 10 11 G is investigated through a quantum fluid dynamics (QFD) based current-density functional theory (CDFT). The TD-QFD-CDFT computations are performed through numerical solution of a single generalized nonlinear Schroedinger equation employing vector exchange-correlation potentials and scalar exchange-correlation density functionals that depend both on the electronic charge-density and the current-density. The results are compared with that obtained from a B-TD-QFD-DFT approach (based on conventional TD-DFT) under similar numerical constraints but employing only scalar exchange-correlation potential dependent on electronic charge-density only. The B-TD-QFD-DFT approach, at a particular TD magnetic field-strength, yields electronic charge- and current-densities as well as exchange-correlation potential resembling with that obtained from the time-independent studies involving static (time-independent) magnetic fields. However, TD-QFD-CDFT electronic charge- and current-densities along with the exchange-correlation potential and energy differ significantly from that obtained using B-TD-QFD-DFT approach, particularly at field-strengths >10 9 G, representing dynamical effects of a TD field. The work concludes that when a helium atom is subjected to a strong TD magnetic field of order >10 9 G, the conventional TD-DFT based approach differs 'dynamically' from the CDFT based approach under similar computational constraints. (author)

  18. High density lipoprotein (HDL) metabolism in noninsulin-dependent diabetes mellitus: measurement of HDL turnover using tritiated HDL

    Energy Technology Data Exchange (ETDEWEB)

    Golay, A.; Zech, L.; Shi, M.Z.; Chiou, Y.A.; Reaven, G.M.; Chen, Y.D.

    1987-09-01

    High density lipoprotein (HDL) kinetics were studied by injecting (/sup 3/H)apoprotein A-I (apoA-I)/HDL into 12 subjects with normal glucose tolerance and 12 patients with noninsulin-dependent diabetes mellitus (NIDDM). The results indicate that the mean fractional catabolic rate (FCR) of apoA-I/HDL was significantly faster (0.63 +/- 0.07 (+/- SEM) vs. 0.39 +/- 0.02 1/day; P less than 0.001) and the apoA-I/HDL synthetic rate greater (29.4 +/- 2.9 vs. 22.9 +/- 1.3 mg/kg X day; P less than 0.02) in patients with NIDDM than in normal subjects. Furthermore, there were statistically significant inverse relationships between apoA-I/HDL FCR and plasma levels of both HDL cholesterol (r = -0.71; P less than 0.001) and apoA-I (r = -0.63; P less than 0.001). In addition, the increase in apoA-I/HDL FCR was directly related to fasting plasma glucose (r = 0.78; P less than 0.001) and insulin (r = 0.76; P less than 0.001) concentrations. These data support the view that the decrease in plasma HDL cholesterol and apoA-I levels commonly found in patients with noninsulin-dependent diabetes is due to an increase in the catabolic rate of apoA-I/HDL secondary to the defects in carbohydrate metabolism present in these patients.

  19. High density lipoprotein (HDL) metabolism in noninsulin-dependent diabetes mellitus: measurement of HDL turnover using tritiated HDL

    International Nuclear Information System (INIS)

    Golay, A.; Zech, L.; Shi, M.Z.; Chiou, Y.A.; Reaven, G.M.; Chen, Y.D.

    1987-01-01

    High density lipoprotein (HDL) kinetics were studied by injecting [ 3 H]apoprotein A-I (apoA-I)/HDL into 12 subjects with normal glucose tolerance and 12 patients with noninsulin-dependent diabetes mellitus (NIDDM). The results indicate that the mean fractional catabolic rate (FCR) of apoA-I/HDL was significantly faster [0.63 +/- 0.07 (+/- SEM) vs. 0.39 +/- 0.02 1/day; P less than 0.001] and the apoA-I/HDL synthetic rate greater (29.4 +/- 2.9 vs. 22.9 +/- 1.3 mg/kg X day; P less than 0.02) in patients with NIDDM than in normal subjects. Furthermore, there were statistically significant inverse relationships between apoA-I/HDL FCR and plasma levels of both HDL cholesterol (r = -0.71; P less than 0.001) and apoA-I (r = -0.63; P less than 0.001). In addition, the increase in apoA-I/HDL FCR was directly related to fasting plasma glucose (r = 0.78; P less than 0.001) and insulin (r = 0.76; P less than 0.001) concentrations. These data support the view that the decrease in plasma HDL cholesterol and apoA-I levels commonly found in patients with noninsulin-dependent diabetes is due to an increase in the catabolic rate of apoA-I/HDL secondary to the defects in carbohydrate metabolism present in these patients

  20. Density Dependence, Landscape, and Weather Impacts on Aquatic Aedes japonicus japonicus (Diptera: Culicidae) Abundance Along an Urban Altitudinal Gradient.

    Science.gov (United States)

    Chaves, Luis Fernando; Moji, Kazuhiko

    2018-02-28

    The Asian Bush Mosquito, Aedes (Finlaya) japonicus japonicus (Theobald) is an important globally invasive mosquito species. In comparison with other major invasive mosquitoes, relatively little is known about Ae. j. japonicus population dynamics in the field. Here, we present results from a 54-biweek long study of Ae. j. japonicus abundance in ovitraps set across the altitudinal gradient of Mt. Konpira, Nagasaki, Japan. Spatially, we found that Ae. j. japonicus fourth instar larvae (Aj4il) were more abundant at the base and top of Mt. Konpira and in ovitraps with more platykurtic water temperature (WT) distributions. In contrast, we found that temporally Aj4il were more abundant when ovitrap WT was more leptokurtic with 2 weeks of lag, and with high relative humidity SD with 2 months of lag. We also found that Aj4il were unlikely present when ovitrap WT was below 12.41°C. Parameter estimates for the Ricker model suggested that Ae. j. japonicus population growth was under density-dependence regulation, with a stable population dynamics whose fluctuations were associated with changes in ovitrap WT kurtosis and demographic stochasticity. Our results suggest that Aj4il abundance is more sensitive to temperature changes in kurtosis than mean values, potentially limiting the predictive ability of Ae. j. japonicus niche models based on the increase of average temperatures with global warming, and suggesting this mosquito species has a relatively coarse-grained response to temperature changes.

  1. A (time-dependent) density functional theory study of the optoelectronic properties of bis-triisopropylsilylethynyl-functionalized acenes

    International Nuclear Information System (INIS)

    Malloci, G.; Cappellini, G.; Mulas, G.; Mattoni, A.

    2013-01-01

    We report a comparative study of the optoelectronic properties of small acenes (benzene, anthracene, and pentacene) and their bis-triisopropylsilylethynyl (TIPS) functionalized counterparts. We computed the fundamental gap using density functional theory (DFT) in the framework of the ΔSCF scheme, and the optical absorption spectra by means of time-dependent DFT. Upon TIPS functionalization we observed a lowering of the ionization energy and a rise of the electron affinity; we consequently predict a systematic reduction of the fundamental electronic gap which decreases from ∼ 40% for benzene to ∼ 16% for pentacene. This trend is reflected in the computed optical absorption spectra: for all TIPS-molecules the onset of absorption is red-shifted as compared to their plain precursors. In the case of TIPS-pentacene, in particular, the computed spectrum agrees with the available experimental data. - Highlights: • We evaluate the effect of triisopropylsilylethynyl (TIPS)-substitution on acenes. • We compared the fundamental gap and the optical absorption as a function of size. • We found a general gap reduction following TIPS functionalization. • The gap reduction decreases at increasing size, from 40% for n = 1 to 16% for n = 5. • The onset of absorption is red-shifted as compared to TIPS precursors

  2. Effective dispersal and density-dependence in mesophotic macroalgal forests: Insights from the Mediterranean species Cystoseira zosteroides.

    Science.gov (United States)

    Capdevila, Pol; Linares, Cristina; Aspillaga, Eneko; Riera, Joan Lluís; Hereu, Bernat

    2018-01-01

    Dispersal and recruitment are fundamental processes for population recovery following disturbances in sessile species. While both processes are well understood for many terrestrial species, they still remain poorly resolved for some macroalgal species. Here we experimentally investigated the effective dispersal and recruit survival of a mesophotic Mediterranean fucoid, Cystoseira zosteroides. In three isolated populations, four sets of settlement collectors were placed at increasing distances (from 0 to 10 m) and different orientations (North, South, East and West). We observed that effective dispersal was restricted to populations' vicinity, with an average of 6.43 m and not further than 13.33 m, following a Weibull distribution. During their first year of life, survival was up to 50%, but it was lower underneath the adult canopy, suggesting a negative density-dependence. To put our results in a broader context we compared the effective dispersal of other fucoid and kelp species reported in the literature, which confirmed the low dispersal ability of brown algae, in particular for fucoids, with an effective dispersal of few meters. Given the importance of recruitment for the persistence and recovery of populations after disturbances, these results underline the vulnerability of C. zosteroides and other fucoid species to escalating threats.

  3. Effective dispersal and density-dependence in mesophotic macroalgal forests: Insights from the Mediterranean species Cystoseira zosteroides.

    Directory of Open Access Journals (Sweden)

    Pol Capdevila

    Full Text Available Dispersal and recruitment are fundamental processes for population recovery following disturbances in sessile species. While both processes are well understood for many terrestrial species, they still remain poorly resolved for some macroalgal species. Here we experimentally investigated the effective dispersal and recruit survival of a mesophotic Mediterranean fucoid, Cystoseira zosteroides. In three isolated populations, four sets of settlement collectors were placed at increasing distances (from 0 to 10 m and different orientations (North, South, East and West. We observed that effective dispersal was restricted to populations' vicinity, with an average of 6.43 m and not further than 13.33 m, following a Weibull distribution. During their first year of life, survival was up to 50%, but it was lower underneath the adult canopy, suggesting a negative density-dependence. To put our results in a broader context we compared the effective dispersal of other fucoid and kelp species reported in the literature, which confirmed the low dispersal ability of brown algae, in particular for fucoids, with an effective dispersal of few meters. Given the importance of recruitment for the persistence and recovery of populations after disturbances, these results underline the vulnerability of C. zosteroides and other fucoid species to escalating threats.

  4. Tanshindiol C inhibits oxidized low-density lipoprotein induced macrophage foam cell formation via a peroxiredoxin 1 dependent pathway.

    Science.gov (United States)

    Yang, Yuyu; Li, Xueyan; Peng, Liying; An, Lin; Sun, Ningyuan; Hu, Xuewen; Zhou, Ping; Xu, Yong; Li, Ping; Chen, Jun

    2018-03-01

    NF-E2-related factor 2 (Nrf2) has been shown to be protective in atherosclerosis. The loss of Nrf2 in macrophages enhances foam cell formation and promotes early atherogenesis. Tanshindiol C (Tan C) is isolated from the root of Salvia miltiorrhiza Bge., a traditional Chinese medicine that has been used for the treatment of several cardiovascular diseases for many years. This study was aimed to test the potential role of Tan C against macrophage foam cell formation and to explore the underlying mechanism. Firstly, we observed that Tan C markedly suppressed oxidized low-density lipoprotein (oxLDL) induced macrophage foam cell formation. Then, we found that Tan C was an activator of both Nrf2 and Sirtuin 1 (Sirt1) in macrophages. Nrf2 and Sirt1 synergistically activated the transcription of anti-oxidant peroxiredoxin 1 (Prdx1) after Tan C treatment. More important, we demonstrated that silencing of Prdx1 promoted oxLDL-induced macrophage foam cell formation. Prdx1 upregulated adenosine triphosphate-binding cassette (ABC) transporter A1 (ABCA1) expression and decreased intracellular lipid accumulation. Furthermore, Tan C ameliorated oxLDL induced macrophage foam cell formation in a Prdx1-dependent manner. These observations suggest that Tan C protects macrophages from oxLDL induced foam cell formation via activation of Prdx1/ABCA1 signaling and that Prdx1 may be a novel target for therapeutic intervention of atherosclerosis. Copyright © 2017 Elsevier B.V. All rights reserved.

  5. Full Quantum Dynamics Simulation of a Realistic Molecular System Using the Adaptive Time-Dependent Density Matrix Renormalization Group Method.

    Science.gov (United States)

    Yao, Yao; Sun, Ke-Wei; Luo, Zhen; Ma, Haibo

    2018-01-18

    The accurate theoretical interpretation of ultrafast time-resolved spectroscopy experiments relies on full quantum dynamics simulations for the investigated system, which is nevertheless computationally prohibitive for realistic molecular systems with a large number of electronic and/or vibrational degrees of freedom. In this work, we propose a unitary transformation approach for realistic vibronic Hamiltonians, which can be coped with using the adaptive time-dependent density matrix renormalization group (t-DMRG) method to efficiently evolve the nonadiabatic dynamics of a large molecular system. We demonstrate the accuracy and efficiency of this approach with an example of simulating the exciton dissociation process within an oligothiophene/fullerene heterojunction, indicating that t-DMRG can be a promising method for full quantum dynamics simulation in large chemical systems. Moreover, it is also shown that the proper vibronic features in the ultrafast electronic process can be obtained by simulating the two-dimensional (2D) electronic spectrum by virtue of the high computational efficiency of the t-DMRG method.

  6. Simulation of Field Dependence of Critical Current Densities of Bulk High Tc Superconducting Materials regarding Thermally Activated Flux Motion

    Science.gov (United States)

    Santosh, M.; Naik, S. Pavan Kumar; Koblischka, M. R.

    2017-07-01

    In the upcoming generation, bulk high temperature superconductors (HTS) will play a crucial and a promising role in numerous industrial applications ranging from Maglev trains to magnetic resonance imaging, etc. Especially, the bulk HTS as permanent magnets are suitable due to the fact that they can trap magnetic fields being several orders of magnitude higher than those of the best hard ferromagnets. The bulk HTS LREBa2Cu3O7-δ (LREBCO or LRE-123, LRE: Y, Gd, etc.,) materials could obtain very powerful compact superconducting super-magnets, which can be operated at the cheaper liquid nitrogen temperature or below due to higher critical temperatures (i.e., ∼90 K). As a result, the new advanced technology can be utilized in a more attractive manner for a variety of technological and medical applications which have the capacity to revolutionize the field. An understanding of the magnetic field dependence of the critical current density (J c(H)) is important to develop better adapted materials. To achieve this goal, a variety of Jc (H) behaviours of bulk LREBCO samples were modelled regarding thermally activated flux motion. In essence, the Jc (H) curves follows a certain criterion where an exponential model is applied. However, to fit the complete Jc (H) curve of the LRE-123 samples an unique model is necessary to explain the behavior at low and high fields. The modelling of the various superconducting materials could be understood in terms of the pinning mechanisms.

  7. Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory.

    Science.gov (United States)

    Chiba, Mahito; Tsuneda, Takao; Hirao, Kimihiko

    2006-04-14

    An analytical excitation energy gradient of long-range corrected time-dependent density functional theory (LC-TDDFT) is presented. This is based on a previous analytical TDDFT gradient formalism, which avoids solving the coupled-perturbed Kohn-Sham equation for each nuclear degree of freedom. In LC-TDDFT, exchange interactions are evaluated by combining the short-range part of a DFT exchange functional with the long-range part of the Hartree-Fock exchange integral. This LC-TDDFT gradient was first examined by calculating the excited state geometries and adiabatic excitation energies of small typical molecules and a small protonated Schiff base. As a result, we found that long-range interactions play a significant role even in valence excited states of small systems. This analytical LC-TDDFT gradient was also applied to the investigations of small twisted intramolecular charge transfer (TICT) systems. By comparing with calculated ab initio multireference perturbation theory and experimental results, we found that LC-TDDFT gave much more accurate absorption and fluorescence energies of these systems than those of conventional TDDFTs using pure and hybrid functionals. For optimized excited state geometries, LC-TDDFT provided fairly different twisting and wagging angles of these small TICT systems in comparison with conventional TDDFT results.

  8. Effective Hamiltonians for Rapidly Driven Many-Body Lattice Systems: Induced Exchange Interactions and Density-Dependent Hoppings

    Science.gov (United States)

    Itin, A. P.; Katsnelson, M. I.

    2015-08-01

    We consider 1D lattices described by Hubbard or Bose-Hubbard models, in the presence of periodic high-frequency perturbations, such as uniform ac force or modulation of hopping coefficients. Effective Hamiltonians for interacting particles are derived using an averaging method resembling classical canonical perturbation theory. As is known, a high-frequency force may renormalize hopping coefficients, causing interesting phenomena such as coherent destruction of tunneling and creation of artificial gauge fields. We find explicitly additional corrections to the effective Hamiltonians due to interactions, corresponding to nontrivial processes such as single-particle density-dependent tunneling, correlated pair hoppings, nearest neighbor interactions, etc. Some of these processes arise also in multiband lattice models, and are capable of giving rise to a rich variety of quantum phases. The apparent contradiction with other methods, e.g., Floquet-Magnus expansion, is explained. The results may be useful for designing effective Hamiltonian models in experiments with ultracold atoms, as well as in the field of ultrafast nonequilibrium magnetism. An example of manipulating exchange interaction in a Mott-Hubbard insulator is considered, where our corrections play an essential role.

  9. Inhibitory neurons modulate spontaneous signaling in cultured cortical neurons: density-dependent regulation of excitatory neuronal signaling

    International Nuclear Information System (INIS)

    Serra, Michael; Guaraldi, Mary; Shea, Thomas B

    2010-01-01

    Cortical neuronal activity depends on a balance between excitatory and inhibitory influences. Culturing of neurons on multi-electrode arrays (MEAs) has provided insight into the development and maintenance of neuronal networks. Herein, we seeded MEAs with murine embryonic cortical/hippocampal neurons at different densities ( 1000 cells mm −2 ) and monitored resultant spontaneous signaling. Sparsely seeded cultures displayed a large number of bipolar, rapid, high-amplitude individual signals with no apparent temporal regularity. By contrast, densely seeded cultures instead displayed clusters of signals at regular intervals. These patterns were observed even within thinner and thicker areas of the same culture. GABAergic neurons (25% of total neurons in our cultures) mediated the differential signal patterns observed above, since addition of the inhibitory antagonist bicuculline to dense cultures and hippocampal slice cultures induced the signal pattern characteristic of sparse cultures. Sparsely seeded cultures likely lacked sufficient inhibitory neurons to modulate excitatory activity. Differential seeding of MEAs can provide a unique model for analyses of pertubation in the interaction between excitatory and inhibitory function during aging and neuropathological conditions where dysregulation of GABAergic neurons is a significant component

  10. Tailored pump-probe transient spectroscopy with time-dependent density-functional theory: controlling absorption spectra

    Science.gov (United States)

    Walkenhorst, Jessica; De Giovannini, Umberto; Castro, Alberto; Rubio, Angel

    2016-05-01

    Recent advances in laser technology allow us to follow electronic motion at its natural time-scale with ultra-fast time resolution, leading the way towards attosecond physics experiments of extreme precision. In this work, we assess the use of tailored pumps in order to enhance (or reduce) some given features of the probe absorption (for example, absorption in the visible range of otherwise transparent samples). This type of manipulation of the system response could be helpful for its full characterization, since it would allow us to visualize transitions that are dark when using unshaped pulses. In order to investigate these possibilities, we perform first a theoretical analysis of the non-equilibrium response function in this context, aided by one simple numerical model of the hydrogen atom. Then, we proceed to investigate the feasibility of using time-dependent density-functional theory as a means to implement, theoretically, this absorption-optimization idea, for more complex atoms or molecules. We conclude that the proposed idea could in principle be brought to the laboratory: tailored pump pulses can excite systems into light-absorbing states. However, we also highlight the severe numerical and theoretical difficulties posed by the problem: large-scale non-equilibrium quantum dynamics are cumbersome, even with TDDFT, and the shortcomings of state-of-the-art TDDFT functionals may still be serious for these out-of-equilibrium situations.

  11. Excited States of Xanthene Analogues: Photofragmentation and Calculations by CC2 and Time-Dependent Density Functional Theory.

    Science.gov (United States)

    Kulesza, Alexander Jan; Titov, Evgenii; Daly, Steven; Włodarczyk, Radosław; Megow, Jörg; Saalfrank, Peter; Choi, Chang Min; MacAleese, Luke; Antoine, Rodolphe; Dugourd, Philippe

    2016-10-05

    Action spectroscopy has emerged as an analytical tool to probe excited states in the gas phase. Although comparison of gas-phase absorption properties with quantum-chemical calculations is, in principle, straightforward, popular methods often fail to describe many molecules of interest-such as xanthene analogues. We, therefore, face their nano- and picosecond laser-induced photofragmentation with excited-state computations by using the CC2 method and time-dependent density functional theory (TDDFT). Whereas the extracted absorption maxima agree with CC2 predictions, the TDDFT excitation energies are blueshifted. Lowering the amount of Hartree-Fock exchange in the DFT functional can reduce this shift but at the cost of changing the nature of the excited state. Additional bandwidth observed in the photofragmentation spectra is rationalized in terms of multiphoton processes. Observed fragmentation from higher-lying excited states conforms to intense excited-to-excited state transitions calculated with CC2. The CC2 method is thus suitable for the comparison with photofragmentation in xanthene analogues. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Lipid Droplet Formation in HeLa Cervical Cancer Cells Depends on Cell Density and the Concentration of Exogenous Unsaturated Fatty Acids.

    Science.gov (United States)

    Guštin, Ema; Jarc, Eva; Kump, Ana; Petan, Toni

    2017-09-01

    Cytosolic lipid droplets (LDs) store excess fatty acids (FAs) in the form of neutral lipids and prevent starvation-induced cancer cell death. Here we studied the ability of mono- and polyunsaturated FAs to affect LD formation and survival in HeLa cervical cancer cells. We found that the LD content in HeLa cells increases with cell density, but it decreases in MDA-MB-231 breast cancer cells. Exogenously-added unsaturated FAs, including oleic (OA), linoleic (LA), arachidonic (AA), eicosapentaenoic (EPA) and docosahexaenoic acid (DHA) displayed a similar ability to alter LD formation in HeLa cells. There was a dual, concentration-dependent effect on neutral lipid accumulation: low micromolar concentrations of LA, AA and DHA reduced, while all FAs induced LD formation at higher concentrations. In serum starved He-La cells, OA stimulated LD formation, but, contrary to expectations, it promoted cell death. Our results reveal a link between cell population density and LD formation in HeLa cells and show that unsaturated FAs may both suppress or stimulate LD formation. This dynamic regulation of LD content must be accounted for when studying the effects of lipids and lipid metabolism-targeting drugs on LD metabolism in HeLa cells.

  13. Density-Dependent Benefits in Ant-Hemipteran Mutualism? The Case of the Ghost Ant Tapinoma melanocephalum (Hymenoptera: Formicidae) and the Invasive Mealybug Phenacoccus solenopsis (Hemiptera: Pseudococcidae)

    Science.gov (United States)

    Zhou, Aiming; Kuang, Beiqing; Gao, Yingrui; Liang, Guangwen

    2015-01-01

    Although density-dependent benefits to hemipterans from ant tending have been measured many times, few studies have focused on integrated effects such as interactions between ant tending, natural enemy density, and hemipteran density. In this study, we tested whether the invasive mealybug Phenacoccus solenopsis is affected by tending by ghost ants (Tapinoma melanocephalum), the presence of parasitoids, mealybug density, parasitoid density and interactions among these factors. Our results showed that mealybug colony growth rate and percentage parasitism were significantly affected by ant tending, parasitoid presence, and initial mealybug density separately. However, there were no interactions among the independent factors. There were also no significant interactions between ant tending and parasitoid density on either mealybug colony growth rate or percentage parasitism. Mealybug colony growth rate showed a negative linear relationship with initial mealybug density but a positive linear relationship with the level of ant tending. These results suggest that benefits to mealybugs are density-independent and are affected by ant tending level. PMID:25886510

  14. Support for the existence of invertible maps between electronic densities and non-analytic 1-body external potentials in non-relativistic time-dependent quantum mechanics

    Science.gov (United States)

    Mosquera, Martín A.

    2017-10-01

    Provided the initial state, the Runge-Gross theorem establishes that the time-dependent (TD) external potential of a system of non-relativistic electrons determines uniquely their TD electronic density, and vice versa (up to a constant in the potential). This theorem requires the TD external potential and density to be Taylor-expandable around the initial time of the propagation. This paper presents an extension without this restriction. Given the initial state of the system and evolution of the density due to some TD scalar potential, we show that a perturbative (not necessarily weak) TD potential that induces a non-zero divergence of the external force-density, inside a small spatial subset and immediately after the initial propagation time, will cause a change in the density within that subset, implying that the TD potential uniquely determines the TD density. In this proof, we assume unitary evolution of wavefunctions and first-order differentiability (which does not imply analyticity) in time of the internal and external force-densities, electronic density, current density, and their spatial derivatives over the small spatial subset and short time interval.

  15. Sulfur K-edge X-ray absorption spectroscopy and time-dependent density functional theory of arsenic dithiocarbamates.

    Science.gov (United States)

    Donahue, Courtney M; Pacheco, Juan S Lezama; Keith, Jason M; Daly, Scott R

    2014-06-28

    S K-edge X-ray absorption spectroscopy (XAS) and time-dependent density functional theory (TDDFT) calculations were performed on a series of As[S2CNR2]3 complexes, where R2 = Et2, (CH2)5 and Ph2, to determine how dithiocarbamate substituents attached to N affect As[S2CNR2]3 electronic structure. Complimentary [PPh4][S2CNR2] salts were also studied to compare dithiocarbamate bonding in the absence of As. The XAS results indicate that changing the orientation of the alkyl substituents from trans to cis (R2 = Et2vs. (CH2)5) yields subtle variations whereas differences associated with a change from alkyl to aryl are much more pronounced. For example, despite the differences in As 4p mixing, the first features in the S K-edge XAS spectra of [PPh4][S2CNPh2] and As[S2CNPh2]3 were both shifted by 0.3 eV compared to their alkyl-substituted derivatives. DFT calculations revealed that the unique shift observed for [PPh4][S2CNPh2] is due to phenyl-induced splitting of the π* orbitals delocalized over N, C and S. A similar phenomenon accounts for the shift observed for As[S2CNPh2]3, but the presence of two unique S environments (As-S and As···S) prevented reliable analysis of As-S covalency from the XAS data. In the absence of experimental values, DFT calculations revealed a decrease in As-S orbital mixing in As[S2CNPh2]3 that stems from a redistribution of electron density to S atoms participating in weaker As···S interactions. Simulated spectra obtained from TDDFT calculations reproduce the experimental differences in the S K-edge XAS data, which suggests that the theory is accurately modeling the experimental differences in As-S orbital mixing. The results highlight how S K-edge XAS and DFT can be used cooperatively to understand the electronic structure of low symmetry coordination complexes containing S atoms in different chemical environments.

  16. Magnetizability and rotational g tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals

    International Nuclear Information System (INIS)

    Loibl, Stefan; Schütz, Martin

    2014-01-01

    In this paper, we present theory and implementation of an efficient program for calculating magnetizabilities and rotational g tensors of closed-shell molecules at the level of local second-order Møller-Plesset perturbation theory (MP2) using London orbitals. Density fitting is employed to factorize the electron repulsion integrals with ordinary Gaussians as fitting functions. The presented program for the calculation of magnetizabilities and rotational g tensors is based on a previous implementation of NMR shielding tensors reported by S. Loibl and M. Schütz [J. Chem. Phys. 137, 084107 (2012)]. Extensive test calculations show (i) that the errors introduced by density fitting are negligible, and (ii) that the errors of the local approximation are still rather small, although larger than for nuclear magnetic resonance (NMR) shielding tensors. Electron correlation effects for magnetizabilities are tiny for most of the molecules considered here. MP2 appears to overestimate the correlation contribution of magnetizabilities such that it does not constitute an improvement over Hartree-Fock (when comparing to higher-order methods like CCSD(T)). For rotational g tensors the situation is different and MP2 provides a significant improvement in accuracy over Hartree-Fock. The computational performance of the new program was tested for two extended systems, the larger comprising about 2200 basis functions. It turns out that a magnetizability (or rotational g tensor) calculation takes about 1.5 times longer than a corresponding NMR shielding tensor calculation

  17. Parametric dependence of density limits in the Tokamak Experiment for Technology Oriented Research (TEXTOR): Comparison of thermal instability theory with experiment

    International Nuclear Information System (INIS)

    Kelly, F.A.; Stacey, W.M.; Rapp, J.

    2001-01-01

    The observed dependence of the TEXTOR [Tokamak Experiment for Technology Oriented Research: E. Hintz, P. Bogen, H. A. Claassen et al., Contributions to High Temperature Plasma Physics, edited by K. H. Spatschek and J. Uhlenbusch (Akademie Verlag, Berlin, 1994), p. 373] density limit on global parameters (I, B, P, etc.) and wall conditioning is compared with the predicted density limit parametric scaling of thermal instability theory. It is necessary first to relate the edge parameters of the thermal instability theory to n(bar sign) and the other global parameters. The observed parametric dependence of the density limit in TEXTOR is generally consistent with the predicted density limit scaling of thermal instability theory. The observed wall conditioning dependence of the density limit can be reconciled with the theory in terms of the radiative emissivity temperature dependence of different impurities in the plasma edge. The thermal instability theory also provides an explanation of why symmetric detachment precedes radiative collapse for most low power shots, while a multifaceted asymmetric radiation from the edge MARFE precedes detachment for most high power shots

  18. Heat treatment control of Bi-2212 coils: I. Unravelling the complex dependence of the critical current density of Bi-2212 wires on heat treatment

    Science.gov (United States)

    Shen, Tengming; Li, Pei; Ye, Liyang

    2018-01-01

    A robust and reliable heat treatment is crucial for developing superconducting magnets from several superconductors especially Bi-2212. An improper heat treatment may significantly reduce the critical current density Jc of a Bi-2212 superconducting coil, even to zero, since the Jc of Bi-2212 wires is sensitive to parameters of its heat treatment (partial melt processing). To provide an essential database for heat treating Bi-2212 coils, the dependence of Jc on heat treatment is studied systematically in 11 industrial Bi-2212 wires, revealing several common traits shared between these wires and outlier behaviors. The dependence of the Jc of Bi-2212 on heat treatment is rather complex, with many processing parameters affecting Jc, including the peak processing temperature Tp, the time at the peak temperature tp, the time in the melt tmelt, the rate at which Bi-2212 melt is initially cooled CR1, the rate at which the solidification of Bi-2212 melt occurs CR2, and the temperature Tq at which the cooling rate switches from CR1 to CR2. The role of these parameters is analyzed and clarified, in the perspective of heat treating a coil. Practical advices on heat treatment design are given. The ability of a Bi-2212 coil to follow the prescribed recipe decreases with increasing coil sizes. The size of a coil that can be properly heat treated is determined.

  19. Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation.

    Science.gov (United States)

    Li, Zhendong; Liu, Wenjian

    2011-11-21

    The recently proposed spin-adapted time-dependent density functional theory (S-TD-DFT) [Z. Li and W. Liu, J. Chem. Phys. 133, 064106 (2010)] resolves the spin-contamination problem in describing singly excited states of high spin open-shell systems. It is an extension of the standard restricted open-shell Kohn-Sham-based TD-DFT which can only access those excited states due to singlet-coupled single excitations. It is also far superior over the unrestricted Kohn-Sham-based TD-DFT (U-TD-DFT) which suffers from severe spin contamination for those excited states due to triplet-coupled single excitations. Nonetheless, the accuracy of S-TD-DFT for high spin open-shell systems is still inferior to TD-DFT for well-behaved closed-shell systems. The reason can be traced back to the violation of the spin degeneracy conditions (SDC) by approximate exchange-correlation (XC) functionals. Noticing that spin-adapted random phase approximation (S-RPA) can indeed maintain the SDC by virtue of the Wigner-Eckart theorem, a hybrid ansatz combining the good of S-TD-DFT and S-RPA can immediately be envisaged. The resulting formalism, dubbed as X-TD-DFT, is free of spin contamination and can also be viewed as a S-RPA correction to the XC kernel of U-TD-DFT. Compared with S-TD-DFT, X-TD-DFT leads to much improved results for the low-lying excited states of, e.g., N(2)(+), yet with much reduced computational cost. Therefore, X-TD-DFT can be recommended for routine calculations of excited states of high spin open-shell systems.

  20. Calibration of the fine-structure constant of graphene by time-dependent density-functional theory

    Science.gov (United States)

    Sindona, A.; Pisarra, M.; Vacacela Gomez, C.; Riccardi, P.; Falcone, G.; Bellucci, S.

    2017-11-01

    One of the amazing properties of graphene is the ultrarelativistic behavior of its loosely bound electrons, mimicking massless fermions that move with a constant velocity, inversely proportional to a fine-structure constant αg of the order of unity. The effective interaction between these quasiparticles is, however, better controlled by the coupling parameter αg*=αg/ɛ , which accounts for the dynamic screening due to the complex permittivity ɛ of the many-valence electron system. This concept was introduced in a couple of previous studies [Reed et al., Science 330, 805 (2010) and Gan et al., Phys. Rev. B 93, 195150 (2016)], where inelastic x-ray scattering measurements on crystal graphite were converted into an experimentally derived form of αg* for graphene, over an energy-momentum region on the eV Å -1 scale. Here, an accurate theoretical framework is provided for αg*, using time-dependent density-functional theory in the random-phase approximation, with a cutoff in the interaction between excited electrons in graphene, which translates to an effective interlayer interaction in graphite. The predictions of the approach are in excellent agreement with the above-mentioned measurements, suggesting a calibration method to substantially improve the experimental derivation of αg*, which tends to a static limiting value of ˜0.14 . Thus, the ab initio calibration procedure outlined demonstrates the accuracy of perturbation expansion treatments for the two-dimensional gas of massless Dirac fermions in graphene, in parallel with quantum electrodynamics.

  1. Geographic and sociodemographic factors in the etiology of juvenile neoplasms: implications for leukaemia clusters of several factors including density, background radiation, infections and immunisations

    International Nuclear Information System (INIS)

    Kneale, G.W.

    1993-01-01

    This paper presents an analysis of data from the Oxford Survey of Childhood Cancers (OSCC) by the recently invented method of Fears and Brown, as modified (for correct variances of relative risk estimates) by Breslow and Zhao. The analysis has shown that, for OSCC cases, negative associations with population density, stillbirths and infant deaths were sufficiently strong for these alone to account for all but one of the leukaemia clusters so far reported in Britain as 'black hole' effects (the single exception being the Sellafield cluster). Finally, strong positive associations with regional levels of background radiation were found which have reinforced an earlier impression that these inevitable exposures are important causes of childhood cancer. (orig./MG)

  2. Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules.

    Science.gov (United States)

    Cao, Yixiang; Hughes, Thomas; Giesen, Dave; Halls, Mathew D; Goldberg, Alexander; Vadicherla, Tati Reddy; Sastry, Madhavi; Patel, Bhargav; Sherman, Woody; Weisman, Andrew L; Friesner, Richard A

    2016-06-15

    We have developed and implemented pseudospectral time-dependent density-functional theory (TDDFT) in the quantum mechanics package Jaguar to calculate restricted singlet and restricted triplet, as well as unrestricted excitation energies with either full linear response (FLR) or the Tamm-Dancoff approximation (TDA) with the pseudospectral length scales, pseudospectral atomic corrections, and pseudospectral multigrid strategy included in the implementations to improve the chemical accuracy and to speed the pseudospectral calculations. The calculations based on pseudospectral time-dependent density-functional theory with full linear response (PS-FLR-TDDFT) and within the Tamm-Dancoff approximation (PS-TDA-TDDFT) for G2 set molecules using B3LYP/6-31G*(*) show mean and maximum absolute deviations of 0.0015 eV and 0.0081 eV, 0.0007 eV and 0.0064 eV, 0.0004 eV and 0.0022 eV for restricted singlet excitation energies, restricted triplet excitation energies, and unrestricted excitation energies, respectively; compared with the results calculated from the conventional spectral method. The application of PS-FLR-TDDFT to OLED molecules and organic dyes, as well as the comparisons for results calculated from PS-FLR-TDDFT and best estimations demonstrate that the accuracy of both PS-FLR-TDDFT and PS-TDA-TDDFT. Calculations for a set of medium-sized molecules, including Cn fullerenes and nanotubes, using the B3LYP functional and 6-31G(**) basis set show PS-TDA-TDDFT provides 19- to 34-fold speedups for Cn fullerenes with 450-1470 basis functions, 11- to 32-fold speedups for nanotubes with 660-3180 basis functions, and 9- to 16-fold speedups for organic molecules with 540-1340 basis functions compared to fully analytic calculations without sacrificing chemical accuracy. The calculations on a set of larger molecules, including the antibiotic drug Ramoplanin, the 46-residue crambin protein, fullerenes up to C540 and nanotubes up to 14×(6,6), using the B3LYP functional and 6-31G

  3. Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Bowman, David N. [Department of Chemistry; Supercomputing Institute and Chemical Theory Center; University of Minnesota; Minneapolis; USA; Asher, Jason C. [Department of Chemistry; Supercomputing Institute and Chemical Theory Center; University of Minnesota; Minneapolis; USA; Fischer, Sean A. [William R. Wiley Environmental Molecular Sciences Laboratory; Pacific Northwest National Laboratory; P.O. Box 999; Richland; USA; Cramer, Christopher J. [Department of Chemistry; Supercomputing Institute and Chemical Theory Center; University of Minnesota; Minneapolis; USA; Govind, Niranjan [William R. Wiley Environmental Molecular Sciences Laboratory; Pacific Northwest National Laboratory; P.O. Box 999; Richland; USA

    2017-01-01

    Threemeso-substituted tetrapyridyl porphyrins (free base, Ni(ii), and Cu(ii)) were investigated for their optical limiting (OL) capabilities using real-time (RT-), linear-response (LR-), and quadratic-response (QR-) time-dependent density functional theory (TDDFT) methods.

  4. Density-Dependent Recruitment and Diapause in the Spring-Feeding Generation of Hemlock Woolly Adelgid (Hemiptera: Adelgidae) in Western North America.

    Science.gov (United States)

    Weed, Aaron S; Elkinton, Joseph S; Lany, Nina K

    2016-12-01

    Insect populations are affected by density-dependent and density-independent factors, and knowing how these factors affect long-term population growth is critical to pest management. In this study, we experimentally manipulated densities of the hemlock woolly adelgid on eastern and western hemlock trees in the western USA to evaluate the effects of density and host species on hemlock woolly adelgid crawler colonization. We then followed development of hemlock woolly adelgid on each hemlock species. Settlement of crawlers was strongly density-dependent and consistent between host species. In addition, a period of hot days that coincided with the settlement of hemlock woolly adelgid crawlers put our experimental and naturally occurring populations into diapause during April. Diapause resulted in one generation that yr in our experimental population. Analyses of long-term air temperature records indicated that diapause-inducing temperatures in April similar to those observed in our experiment have occurred rarely since 1909 and the frequency of these events has not changed over time. Prior work suggests that hemlock woolly adelgid completes two generations per yr in the western USA with a diapause occurring in the summer. This typical life history reflects the long-term influence of regional average seasonal temperature patterns on development and the timing of diapause-inducing temperatures. However, the timing of unseasonal weather, such as the hot days observed in our experiment, occasionally changes life history trajectories from this normal pattern. Our results show that density-dependent and density-independent factors have strong effects on generational mortality and life history of hemlock woolly adelgid that are important to its population dynamics and management. Published by Oxford University Press on behalf of Entomological Society of America 2016. This work is written by US Government employees and is in the public domain in the US.

  5. Quantum fluid dynamics based current-density functional study of a helium atom in a strong time-dependent magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Vikas [Quantum Chemistry Group, Department of Chemistry and Centre of Advanced Studies in Chemistry, Panjab University, 160014 Chandigrah (India)

    2011-02-15

    Evolution of the helium atom in a strong time-dependent (TD) magnetic field (B) of strength up to 10{sup 11} G is investigated through a quantum fluid dynamics (QFD) based current-density functional theory (CDFT). The TD-QFD-CDFT computations are performed through numerical solution of a single generalized nonlinear Schroedinger equation employing vector exchange-correlation potentials and scalar exchange-correlation density functionals that depend both on the electronic charge-density and the current-density. The results are compared with that obtained from a B-TD-QFD-DFT approach (based on conventional TD-DFT) under similar numerical constraints but employing only scalar exchange-correlation potential dependent on electronic charge-density only. The B-TD-QFD-DFT approach, at a particular TD magnetic field-strength, yields electronic charge- and current-densities as well as exchange-correlation potential resembling with that obtained from the time-independent studies involving static (time-independent) magnetic fields. However, TD-QFD-CDFT electronic charge- and current-densities along with the exchange-correlation potential and energy differ significantly from that obtained using B-TD-QFD-DFT approach, particularly at field-strengths >10{sup 9} G, representing dynamical effects of a TD field. The work concludes that when a helium atom is subjected to a strong TD magnetic field of order >10{sup 9} G, the conventional TD-DFT based approach differs 'dynamically' from the CDFT based approach under similar computational constraints. (author)

  6. Communication: satisfying fermionic statistics in the modeling of open time-dependent quantum systems with one-electron reduced density matrices.

    Science.gov (United States)

    Head-Marsden, Kade; Mazziotti, David A

    2015-02-07

    For an open, time-dependent quantum system, Lindblad derived the most general modification of the quantum Liouville equation in the Markovian approximation that models environmental effects while preserving the non-negativity of the system's density matrix. While Lindblad's modification is correct for N-electron density matrices, solution of the Liouville equation with a Lindblad operator causes the one-electron reduced density matrix (1-RDM) to violate the Pauli exclusion principle. Consequently, after a short time, the 1-RDM is not representable by an ensemble N-electron density matrix (not ensemble N-representable). In this communication, we derive the necessary and sufficient constraints on the Lindbladian matrix within the Lindblad operator to ensure that the 1-RDM remains N-representable for all time. The theory is illustrated by considering the relaxation of an excitation in several molecules F2, N2, CO, and BeH2 subject to environmental noise.

  7. Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory.

    Science.gov (United States)

    Li, Zhendong; Liu, Wenjian

    2010-08-14

    The spin-adaptation of single-reference quantum chemical methods for excited states of open-shell systems has been nontrivial. The primary reason is that the configuration space, generated by a truncated rank of excitations from only one component of a reference multiplet, is spin-incomplete. Those "missing" configurations are of higher ranks and can, in principle, be recaptured by a particular class of excitation operators. However, the resulting formalisms are then quite involved and there are situations [e.g., time-dependent density functional theory (TD-DFT) under the adiabatic approximation] that prevent one from doing so. To solve this issue, we propose here a tensor-coupling scheme that invokes all the components of a reference multiplet (i.e., a tensor reference) rather than increases the excitation ranks. A minimal spin-adapted n-tuply excited configuration space can readily be constructed by tensor products between the n-tuple tensor excitation operators and the chosen tensor reference. Further combined with the tensor equation-of-motion formalism, very compact expressions for excitation energies can be obtained. As a first application of this general idea, a spin-adapted open-shell random phase approximation is first developed. The so-called "translation rule" is then adopted to formulate a spin-adapted, restricted open-shell Kohn-Sham (ROKS)-based TD-DFT (ROKS-TD-DFT). Here, a particular symmetry structure has to be imposed on the exchange-correlation kernel. While the standard ROKS-TD-DFT can access only excited states due to singlet-coupled single excitations, i.e., only some of the singly excited states of the same spin (S(i)) as the reference, the new scheme can capture all the excited states of spin S(i)-1, S(i), or S(i)+1 due to both singlet- and triplet-coupled single excitations. The actual implementation and computation are very much like the (spin-contaminated) unrestricted Kohn-Sham-based TD-DFT. It is also shown that spin-contaminated spin

  8. Seasonal dependence of the longitudinal variations of nighttime ionospheric electron density and equivalent winds at southern midlatitudes

    Directory of Open Access Journals (Sweden)

    X. Luan

    2013-10-01

    Full Text Available It has been indicated that the observed Weddell Sea anomaly (WSA appeared to be an extreme manifestation of the longitudinal variations in the Southern Hemisphere, since the WSA is characterized by greater evening electron density than the daytime density in the region near the Weddell Sea. In the present study, the longitudinal variations of the nighttime F2-layer peak electron density at southern midlatitudes are analyzed using the observations of the Constellation Observing System for Meteorology, Ionosphere, and Climate (COSMIC satellites between 2006 and 2008. It is found that significant longitudinal difference (> 150% relative to the minimum density at each local time prevails in all seasons, although the WSA phenomenon is only evident in summer under this solar minimum condition. Another interesting feature is that in summer, the maximum longitudinal differences occur around midnight (~ 23:00–00:00 LT rather than in the evening (19:00–21:00 LT in the evening, when the most prominent electron density enhancement occurs for the WSA phenomenon. Thus the seasonal–local time patterns of the electron density longitudinal variations during nighttime at southern midlatitudes cannot be simply explained in terms of the WSA. Meanwhile, the variations of the geomagnetic configuration and the equivalent magnetic meridional winds/upward plasma drifts are analyzed to explore their contributions to the longitudinal variations of the nighttime electron density. The maximum longitudinal differences are associated with the strongest wind-induced vertical plasma drifts after 21:00 LT in the Western Hemisphere. Besides the magnetic declination–zonal wind effects, the geographic meridional winds and the magnetic inclination also have significant effects on the upward plasma drifts and the resultant electron density.

  9. Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals

    Energy Technology Data Exchange (ETDEWEB)

    Zuehlsdorff, T. J., E-mail: tjz21@cam.ac.uk; Payne, M. C. [Cavendish Laboratory, J. J. Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Hine, N. D. M. [Department of Physics, University of Warwick, Coventry CV4 7AL (United Kingdom); Haynes, P. D. [Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom)

    2015-11-28

    We present a solution of the full time-dependent density-functional theory (TDDFT) eigenvalue equation in the linear response formalism exhibiting a linear-scaling computational complexity with system size, without relying on the simplifying Tamm-Dancoff approximation (TDA). The implementation relies on representing the occupied and unoccupied subspaces with two different sets of in situ optimised localised functions, yielding a very compact and efficient representation of the transition density matrix of the excitation with the accuracy associated with a systematic basis set. The TDDFT eigenvalue equation is solved using a preconditioned conjugate gradient algorithm that is very memory-efficient. The algorithm is validated on a small test molecule and a good agreement with results obtained from standard quantum chemistry packages is found, with the preconditioner yielding a significant improvement in convergence rates. The method developed in this work is then used to reproduce experimental results of the absorption spectrum of bacteriochlorophyll in an organic solvent, where it is demonstrated that the TDA fails to reproduce the main features of the low energy spectrum, while the full TDDFT equation yields results in good qualitative agreement with experimental data. Furthermore, the need for explicitly including parts of the solvent into the TDDFT calculations is highlighted, making the treatment of large system sizes necessary that are well within reach of the capabilities of the algorithm introduced here. Finally, the linear-scaling properties of the algorithm are demonstrated by computing the lowest excitation energy of bacteriochlorophyll in solution. The largest systems considered in this work are of the same order of magnitude as a variety of widely studied pigment-protein complexes, opening up the possibility of studying their properties without having to resort to any semiclassical approximations to parts of the protein environment.

  10. [THE EFFECT OF SATINS: ACTIVATION OF LIPOLYSIS AND ABSORPTION BY INSULIN-DEPENDED CELLS LIPOPROTEINS OF VERY LOW DENSITY, INCREASING OF BIO-AVAILABILITY OF POLYENOIC FATTY ACIDS AND DECREASING OF CHOLESTEROL OF LIPOPROTEINS OF LOW DENSITY].

    Science.gov (United States)

    Titov, V N; Malyshev, P P; Amelyushkina, V A; Aripovsky, A V; Smirnov, G P; Polevaya, T Yu; Kabo, S I; Kukhartchuk, V V

    2015-10-01

    The Russian cardiologic R&D production complex of Minzdrav of Russia, 121552 Moscow, Russia The statins are synthetic xenobiotics alien to animal cells. They are unlikely capable to manifest pleiotropic effect. It is feasible to evaluate effect of statins by stages: a) initially a specific inhibition of synthesis of cholesterol alcohol; b) further indirect activation of hydrolysis of triglycerides in lipoproteins of very low density; c) nonspecific activation of cells' receptor absorption of palmitic and oleic lipoproteins of very low density and then d) linoleic and linolenic lipoproteins of low density with all polyenoic fatty acids. On balance, statins activate absorption ofpolyenoic fatty acids by cells. Just they manifest physiological, specific pleiotropic effect. The statins inhibit synthesis of pool of cholesterol alcohol-lipoproteins of very low density condensed between phosphatidylcholines in polar mono-layer phosphatidylcholines+cholesterol alcohol on surface oftriglycerides. The low permeability of mono-layer separates substrate-triglycerides in lipoproteins of very low density and post-heparin lipoprotein lipase in hydrophilic blood plasma. The higher is ratio cholesterol alcohol/phosphatidylcholines in mono-layer of lipoproteins of very low density the slower is lipolysis, formation of ligand lipoproteins of very low density and their absorption by cells under apoB-100-endocytosis. The statins normalize hyperlipemia by force of a) activation of absorption oflipoproteins of very low density by insulin-depended cells and b) activation of absorption of lipoproteins of low density by all cells, increasing of bio-availability of polyenoic fatty acids, activation of apoB-100-endocytosis. The limitation in food of content of palmitic saturated fatty acid and increasing of content of ω-3 polyenoic fatty acids improve "bio-availability" of polyenoic fatty acids and their absorption by cells and also decreases cholesterol alcohol/phosphatidylcholines and

  11. Synthesis, structure and spectroscopic properties of Re(I) complexes incorporating 5-arylazo-8-hydroxyquinoline: a density functional theory/time-dependent density functional theory investigation.

    Science.gov (United States)

    Sarkar, Rupa; Mondal, Pallab; Rajak, Kajal Krishna

    2014-02-21

    Dinuclear rhenium(I) complexes having a fac-[Re(CO)3](+) moiety of general formula fac-[Re2(CO)6(hq)2] have been synthesized in excellent yield by reacting [Re(CO)5Cl] with Hhq in a ratio of 1 : 1 in toluene in an argon atmosphere. Here hq(-) is the deprotonated form of 5-phenylazo-8-hydroxyquinoline (Hhq(1)), 5-(2-naphthylazo)-8-hydroxyquinoline (Hhq(2)) and 5-(2-fluorineazo)-8-hydroxyquinoline (Hhq(3)). The reaction of synthesized dinuclear complexes with imidazole (Im) and N-methylimidazole (N-MeIm) in dry dichloromethane under argon atmosphere afforded the mononuclear complexes of general formula fac-[Re(CO)3(hq)(Im)] and fac-[Re(CO)3(hq)(N-MeIm)] respectively in high yield. The elemental analysis and ESI mass spectroscopic measurements confirm the formation of the desired complexes. Molecular structures of fac-[Re(CO)3(hq(1))(Im)] and fac-[Re(CO)3(hq(1))(N-MeIm)] were confirmed by single-crystal X-ray diffraction. The complexes were also characterized by different spectroscopic techniques. The complexes displayed bathochromically shifted intramolecular charge transfer (CT) bands as compared to complexes with unsubstituted 8-hydroxyquinoline complexes. The ground and excited-state geometries, NMR, absorption, and phosphorescence properties of nine Re(i) complexes were examined by DFT and TDDFT methods. The natural transition orbital (NTO) and spin density difference map analysis reveals the nature of excitations. The lowest lying triplet excited is associated with the (3)IL excited state (ligand-localized) having a cis conformation of the pendant arylazo moiety. The emission-like transition is consistent with the strong (3)ILCT character.

  12. No experimental evidence for local competition in the nestling phase as a driving force for density-dependent avian clutch size.

    Science.gov (United States)

    Nicolaus, Marion; Both, Christiaan; Ubels, Richard; Edelaar, Pim; Tinbergen, Joost M

    2009-07-01

    1. In birds, local competition for food between pairs during the nestling phase may affect nestling growth and survival. A decrease in clutch size with an increase in breeding density could be an adaptive response to this competition. To investigate whether breeding density causally affected the clutch size of great tits (Parus major), we manipulated breeding density in three out of eight study plots by increasing nest-box densities. We expected clutch size in these plots to be reduced compared to that in control plots. 2. We analysed both the effects of variation in annual mean density (between-year comparisons) and experimental density (within-year comparison between plots) on clutch size variation, the occurrence of second broods and nestling growth. We examined within-female variation in clutch size to determine whether individual responses explain the variation over years. 3. Over the 11 years, population breeding density increased (from 0.33 to 0.50 pairs ha(-1)) while clutch size and the occurrence of second broods decreased (respectively from 10.0 to 8.5 eggs and from 0.39 to 0.05), consistent with a negative density-dependent effect for the whole population. Nestling growth showed a declining but nonsignificant trend over years. 4. The decline in population clutch size over years was primarily explained by changes occurring within individuals rather than selective disappearance of individuals laying large clutches. 5. Within years, breeding density differed significantly between manipulated plots (0.16 pairs ha(-1) vs. 0.77 pairs ha(-1)) but clutch size, occurrence of second broods and nestling growth were not affected by the experimental treatment, resulting in a discrepancy between the effects of experimental and annual variation in density on reproduction. 6. We discuss two hypotheses that could explain this discrepancy: (i) the decline in breeding performance over time was not due to density, but resulted from other, unknown factors. (ii) Density did

  13. You can't run but you can hide: refuge use in frog tadpoles elicits density-dependent predation by dragonfly larvae.

    Science.gov (United States)

    Hossie, Thomas John; Murray, Dennis L

    2010-06-01

    The potential role of prey refuges in stabilizing predator-prey interactions is of longstanding interest to ecologists, but mechanisms underlying a sigmoidal predator functional response remain to be fully elucidated. Authors have disagreed on whether the stabilizing effect of prey refuges is driven by prey- versus predator-centric mechanisms, but to date few studies have married predator and prey behavioural observations to distinguish between these possibilities. We used a dragonfly nymph-tadpole system to study the effect of a structural refuge (leaf litter) on the predator's functional response, and paired this with behavioural observations of both predator and prey. Our study confirmed that hyperbolic (type II) functional responses were characteristic of foraging predators when structural cover was low or absent, whereas the functional response was sigmoidal (type III) when prey were provided with sufficient refuge. Prey activity and refuge use were density independent across cover treatments, thereby eliminating a prey-centric mechanism as being the genesis for density-dependent predation. In contrast, the predator's pursuit length, capture success, and handling time were altered by the amount of structure implying that observed shifts in density-dependent predation likely were related to predator hunting efficiency. Our study advances current theory by revealing that despite fixed-proportion refuge use by prey, presence of a prey refuge can induce density-dependent predation through its effect on predator hunting strategy. Ultimately, responses of predator foraging decisions in response to changes in prey availability and search efficiency may be more important in producing density-dependent predation than the form of prey refuge use.

  14. Field, temperature, and angle dependent critical current density Jc(H,T,θ) in coated conductors obtained via contact-free methods

    International Nuclear Information System (INIS)

    Thompson, J R; Christen, D K; Zhang Yifei; Zuev, Y L; Cantoni, C; Sinclair, J W; Chen Yimin; Selvamanickam, V

    2010-01-01

    Applications of coated conductors based on high- T c superconductors often require detailed knowledge of their critical current density J c as a function of magnetic field orientation as well as field strength and temperature. This work demonstrates experimental methods for obtaining the angularly dependent J c using contact-free magnetic measurements, and qualifies those methods using several well defined conditions. The studies complement traditional transport techniques and are readily extended to conditions of field and temperature where the current density is very large and transport methods become difficult. Results on representative materials are presented.

  15. Field, temperature, and angle dependent critical current density Jc(H,T, ) in coated conductors obtained via contact-free methods

    Energy Technology Data Exchange (ETDEWEB)

    Thompson, James R [ORNL; Sinclair IV, John W [ORNL; Christen, David K [ORNL; Zhang, Yifei [ORNL; Zuev, Yuri L [ORNL; Cantoni, Claudia [ORNL; Chen, Y [SuperPower Incorporated, Schenectady, New York; Selvamanickam, V. [SuperPower Incorporated, Schenectady, New York

    2010-01-01

    Applications of coated conductors based on high-Tc superconductors often require detailed knowledge of their critical current density Jc as a function of magnetic field orientation as well as field strength and temperature. This work demonstrates experimental methods to obtain the angularly dependent Jc using contact-free magnetic measurements, and qualifies those methods using several well defined conditions. The studies complement traditional transport techniques and are readily extended to conditions of field and temperature where the current density is very large and transport methods become difficult. Results on representative materials are presented.

  16. Field, temperature, and angle dependent critical current density J{sub c}(H,T,{theta}) in coated conductors obtained via contact-free methods

    Energy Technology Data Exchange (ETDEWEB)

    Thompson, J R; Christen, D K; Zhang Yifei; Zuev, Y L; Cantoni, C [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6092 (United States); Sinclair, J W [Department of Physics, University of Tennessee, Knoxville, TN 37996-1200 (United States); Chen Yimin; Selvamanickam, V [SuperPower, Incorporated, 450 Duane Avenue, Schenectady, NY 12304 (United States)

    2010-01-15

    Applications of coated conductors based on high- T{sub c} superconductors often require detailed knowledge of their critical current density J{sub c} as a function of magnetic field orientation as well as field strength and temperature. This work demonstrates experimental methods for obtaining the angularly dependent J{sub c} using contact-free magnetic measurements, and qualifies those methods using several well defined conditions. The studies complement traditional transport techniques and are readily extended to conditions of field and temperature where the current density is very large and transport methods become difficult. Results on representative materials are presented.

  17. A time-dependent density functional theory study on the effect of electronic excited-state hydrogen bonding on luminescent MOFs.

    Science.gov (United States)

    Ji, Min; Hao, Ce; Wang, Dandan; Li, Hongjiang; Qiu, Jieshan

    2013-03-14

    We have investigated a new silver-based luminescent metal-organic framework (MOF) using density functional theory and time-dependent density functional theory methods. We theoretically demonstrated that the H...O hydrogen bond is strengthened and the Ag-O coordination bond is shortened significantly due to strengthening of the hydrogen bond in the S(1) state. When the hydrogen bond is formed, the mechanism of luminescence changes from a ligand-to-metal charge transfer (LMCT) coupled with intraligand charge transfer (LLCT) to LMCT, and the luminescence is found to be enhanced.

  18. Mapping axonal density and average diameter using non-monotonic time-dependent gradient-echo MRI

    DEFF Research Database (Denmark)

    Nunes, Daniel; Cruz, Tomás L; Jespersen, Sune N

    2017-01-01

    Abstract White Matter (WM) microstructures, such as axonal density and average diameter, are crucial to the normal function of the Central Nervous System (CNS) as they are closely related with axonal conduction velocities. Conversely, disruptions of these microstructural features may result......, the axonal density can be extracted. We then experimentally demonstrate that maps derived from MGE acquired at 16.4 T in ex-vivo spinal cords, where the different tracts characterized by different microstructures are clearly contrasted in parametric maps extracted by fitting the MGE decay to the model. When...

  19. Spectroscopic and time-dependent density functional theory investigation of the photophysical properties of zearalenone and its analogs

    Science.gov (United States)

    Structures of the mycotoxin zearalenone and its analogs were investigated using density functional theory methods to gain insight into the ground state and excited state properties related to detection. Zearalenone is an estrogenic mycotoxin that can occur in agricultural commodities, and ultraviole...

  20. Conventional and acoustic surface plasmons on noble metal surfaces: a time-dependent density functional theory study

    DEFF Research Database (Denmark)

    Yan, Jun; Jacobsen, Karsten W.; Thygesen, Kristian S.

    2012-01-01

    First-principles calculations of the conventional and acoustic surface plasmons (CSPs and ASPs) on the (111) surfaces of Cu, Ag, and Au are presented. The effect of s-d interband transitions on both types of plasmons is investigated by comparing results from the local density approximation...