WorldWideScience

Sample records for density dependent coupling

  1. Density-dependent coupling constants and charge symmetry breaking

    International Nuclear Information System (INIS)

    Barreiro, L.A.

    2001-01-01

    The effect of the medium in the coupling constants implicate in a charge symmetry breaking on nuclear interactions. The amount of energy due to this modification can explain the Nolen-Schiffer anomaly. (author)

  2. Nuclear matter studies with density-dependent meson-nucleon coupling constants

    International Nuclear Information System (INIS)

    Banerjee, M.K.; Tjon, J.A.; Banerjee, M.K.; Tjon, J.A.

    1997-01-01

    Due to the internal structure of the nucleon, we should expect, in general, that the effective meson nucleon parameters may change in nuclear medium. We study such changes by using a chiral confining model of the nucleon. We use density-dependent masses for all mesons except the pion. Within a Dirac-Brueckner analysis, based on the relativistic covariant structure of the NN amplitude, we show that the effect of such a density dependence in the NN interaction on the saturation properties of nuclear matter, while not large, is quite significant. Due to the density dependence of the g σNN , as predicted by the chiral confining model, we find, in particular, a looping behavior of the binding energy at saturation as a function of the saturation density. A simple model is described, which exhibits looping and which is shown to be mainly caused by the presence of a peak in the density dependence of the medium modified σN coupling constant at low density. The effect of density dependence of the coupling constants and the meson masses tends to improve the results for E/A and density of nuclear matter at saturation. From the present study we see that the relationship between binding energy and saturation density may not be as universal as found in nonrelativistic studies and that more model dependence is exhibited once medium modifications of the basic nuclear interactions are considered. copyright 1997 The American Physical Society

  3. Chaotic dynamics dependence on doping density in weakly coupled GaAs/AlAs superlattices

    International Nuclear Information System (INIS)

    Yang Gui; Zhang Fengying; Li Yuanhong; Li Yuqi

    2012-01-01

    A discrete sequential tunneling model is used for studying the influence of the doping density on the dynamical behaviors in weakly coupled GaAs/AlAs superlattices. Driven by the DC bias, the system exhibits self-sustained current oscillations induced by the period motion of the unstable electric field domain, and an electrical hysteresis in the loop of current density voltage curve is deduced. It is found that the hysteresis range strongly depends on the doping density, and the width of the hysteresis loop increases with increasing the doping density. By adding an external driving ac voltage, more complicated nonlinear behaviors are observed including quasiperiodicity, period-3, and the route of an inverse period-doubling to chaos when the driving frequency changes. (semiconductor physics)

  4. Physical Origin of Density Dependent Force of the Skyrme Type within the Quark Meson Coupling Model

    International Nuclear Information System (INIS)

    Pierre Guichon; Hrayr Matevosyan; N. Sandulescu; Anthony Thomas

    2006-01-01

    A density dependent, effective nucleon-nucleon force of the Skyrme type is derived from the quark-meson coupling model--a self-consistent, relativistic quark level description of nuclear matter. This new formulation requires no assumption that the mean scalar field is small and hence constitutes a significant advance over earlier work. The similarity of the effective interaction to the widely used SkM* force encourages us to apply it to a wide range of nuclear problems, beginning with the binding energies and charge distributions of doubly magic nuclei. Finding impressive results in this conventional arena, we apply the same effective interaction, within the Hartree-Fock-Bogoliubov approach, to the properties of nuclei far from stability. The resulting two neutron drip lines and shell quenching are quite satisfactory. Finally, we apply the relativistic formulation to the properties of dense nuclear matter in anticipation of future application to the properties of neutron stars

  5. Coupled hydromechanical paleoclimate analyses of density-dependant groundwater flow in discretely fractured crystalline rock settings

    Science.gov (United States)

    Normani, S. D.; Sykes, J. F.; Jensen, M. R.

    2009-04-01

    A high resolution sub-regional scale (84 km2) density-dependent, fracture zone network groundwater flow model with hydromechanical coupling and pseudo-permafrost, was developed from a larger 5734 km2 regional scale groundwater flow model of a Canadian Shield setting in fractured crystalline rock. The objective of the work is to illustrate aspects of regional and sub-regional groundwater flow that are relevant to the long-term performance of a hypothetical nuclear fuel repository. The discrete fracture dual continuum numerical model FRAC3DVS-OPG was used for all simulations. A discrete fracture zone network model delineated from surface features was superimposed onto an 789887 element flow domain mesh. Orthogonal fracture faces (between adjacent finite element grid blocks) were used to best represent the irregular discrete fracture zone network. The crystalline rock between these structural discontinuities was assigned properties characteristic of those reported for the Canadian Shield at the Underground Research Laboratory at Pinawa, Manitoba. Interconnectivity of permeable fracture features is an important pathway for the possibly relatively rapid migration of average water particles and subsequent reduction in residence times. The multiple 121000 year North American continental scale paleoclimate simulations are provided by W.R. Peltier using the University of Toronto Glacial Systems Model (UofT GSM). Values of ice sheet normal stress, and proglacial lake depth from the UofT GSM are applied to the sub-regional model as surface boundary conditions, using a freshwater head equivalent to the normal stress imposed by the ice sheet at its base. Permafrost depth is applied as a permeability reduction to both three-dimensional grid blocks and fractures that lie within the time varying permafrost zone. Two different paleoclimate simulations are applied to the sub-regional model to investigate the effect on the depth of glacial meltwater migration into the subsurface. In

  6. Relativistic Random-Phase Approximation with Density-dependent Meson-nucleon Couplings at Finite Temperature

    International Nuclear Information System (INIS)

    Niu, Y.; Paar, N.; Vretenar, D.; Meng, J.

    2009-01-01

    The fully self-consistent relativistic random-phase approximation (RRPA) framework based on effective interactions with a phenomenological density dependence is extended to finite temperatures. The RRPA configuration space is built from the spectrum of single-nucleon states at finite temperature obtained by the temperature dependent relativistic mean field (RMF-T) theory based on effective Lagrangian with density dependent meson-nucleon vertex functions. As an illustration, the dependence of binding energy, radius, entropy and single particle levels on temperature for spherical nucleus 2 08P b is investigated in RMF-T theory. The finite temperature RRPA has been employed in studies of giant monopole and dipole resonances, and the evolution of resonance properties has been studied as a function of temperature. In addition, exotic modes of excitation have been systematically explored at finite temperatures, with an emphasis on the case of pygmy dipole resonances.(author)

  7. 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.)

  8. Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory

    International Nuclear Information System (INIS)

    Zhang, Xing; Herbert, John M.

    2014-01-01

    We revisit the calculation of analytic derivative couplings for configuration interaction singles (CIS), and derive and implement these couplings for its spin-flip variant for the first time. Our algorithm is closely related to the CIS analytic energy gradient algorithm and should be straightforward to implement in any quantum chemistry code that has CIS analytic energy gradients. The additional cost of evaluating the derivative couplings is small in comparison to the cost of evaluating the gradients for the two electronic states in question. Incorporation of an exchange-correlation term provides an ad hoc extension of this formalism to time-dependent density functional theory within the Tamm-Dancoff approximation, without the need to invoke quadratic response theory or evaluate third derivatives of the exchange-correlation functional. Application to several different conical intersections in ethylene demonstrates that minimum-energy crossing points along conical seams can be located at substantially reduced cost when analytic derivative couplings are employed, as compared to use of a branching-plane updating algorithm that does not require these couplings. Application to H 3 near its D 3h geometry demonstrates that correct topology is obtained in the vicinity of a conical intersection involving a degenerate ground state

  9. One-dimensional time-dependent fluid model of a very high density low-pressure inductively coupled plasma

    Science.gov (United States)

    Chaplin, Vernon H.; Bellan, Paul M.

    2015-12-01

    A time-dependent two-fluid model has been developed to understand axial variations in the plasma parameters in a very high density (peak ne≳ 5 ×1019 m-3 ) argon inductively coupled discharge in a long 1.1 cm radius tube. The model equations are written in 1D with radial losses to the tube walls accounted for by the inclusion of effective particle and energy sink terms. The ambipolar diffusion equation and electron energy equation are solved to find the electron density ne(z ,t ) and temperature Te(z ,t ) , and the populations of the neutral argon 4s metastable, 4s resonant, and 4p excited state manifolds are calculated to determine the stepwise ionization rate and calculate radiative energy losses. The model has been validated through comparisons with Langmuir probe ion saturation current measurements; close agreement between the simulated and measured axial plasma density profiles and the initial density rise rate at each location was obtained at pA r=30 -60 mTorr . We present detailed results from calculations at 60 mTorr, including the time-dependent electron temperature, excited state populations, and energy budget within and downstream of the radiofrequency antenna.

  10. 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.

  11. Density dependent hadron field theory

    International Nuclear Information System (INIS)

    Fuchs, C.; Lenske, H.; Wolter, H.H.

    1995-01-01

    A fully covariant approach to a density dependent hadron field theory is presented. The relation between in-medium NN interactions and field-theoretical meson-nucleon vertices is discussed. The medium dependence of nuclear interactions is described by a functional dependence of the meson-nucleon vertices on the baryon field operators. As a consequence, the Euler-Lagrange equations lead to baryon rearrangement self-energies which are not obtained when only a parametric dependence of the vertices on the density is assumed. It is shown that the approach is energy-momentum conserving and thermodynamically consistent. Solutions of the field equations are studied in the mean-field approximation. Descriptions of the medium dependence in terms of the baryon scalar and vector density are investigated. Applications to infinite nuclear matter and finite nuclei are discussed. Density dependent coupling constants obtained from Dirac-Brueckner calculations with the Bonn NN potentials are used. Results from Hartree calculations for energy spectra, binding energies, and charge density distributions of 16 O, 40,48 Ca, and 208 Pb are presented. Comparisons to data strongly support the importance of rearrangement in a relativistic density dependent field theory. Most striking is the simultaneous improvement of charge radii, charge densities, and binding energies. The results indicate the appearance of a new ''Coester line'' in the nuclear matter equation of state

  12. Density dependent effective interactions

    International Nuclear Information System (INIS)

    Dortmans, P.J.; Amos, K.

    1994-01-01

    An effective nucleon-nucleon interaction is defined by an optimal fit to select on-and half-off-of-the-energy shell t-and g-matrices determined by solutions of the Lippmann-Schwinger and Brueckner-Bethe-Goldstone equations with the Paris nucleon-nucleon interaction as input. As such, it is seen to better reproduce the interaction on which it is based than other commonly used density dependent effective interactions. The new (medium modified) effective interaction when folded with appropriate density matrices, has been used to define proton- 12 C and proton- 16 O optical potentials. With them elastic scattering data are well fit and the medium effects identifiable. 23 refs., 8 figs

  13. Vibronic coupling density and related concepts

    International Nuclear Information System (INIS)

    Sato, Tohru; Uejima, Motoyuki; Iwahara, Naoya; Haruta, Naoki; Shizu, Katsuyuki; Tanaka, Kazuyoshi

    2013-01-01

    Vibronic coupling density is derived from a general point of view as a one-electron property density. Related concepts as well as their applications are presented. Linear and nonlinear vibronic coupling density and related concepts, orbital vibronic coupling density, reduced vibronic coupling density, atomic vibronic coupling constant, and effective vibronic coupling density, illustrate the origin of vibronic couplings and enable us to design novel functional molecules or to elucidate chemical reactions. Transition dipole moment density is defined as an example of the one-electron property density. Vibronic coupling density and transition dipole moment density open a way to design light-emitting molecules with high efficiency.

  14. Flashing coupled density wave oscillation

    International Nuclear Information System (INIS)

    Jiang Shengyao; Wu Xinxin; Zhang Youjie

    1997-07-01

    The experiment was performed on the test loop (HRTL-5), which simulates the geometry and system design of the 5 MW reactor. The phenomenon and mechanism of different kinds of two-phase flow instabilities, namely geyser instability, flashing instability and flashing coupled density wave instability are described. The especially interpreted flashing coupled density wave instability has never been studied well, it is analyzed by using a one-dimensional non-thermo equilibrium two-phase flow drift model computer code. Calculations are in good agreement with the experiment results. (5 refs.,5 figs., 1 tab.)

  15. density-dependent selection revisited

    Indian Academy of Sciences (India)

    Unknown

    is a more useful way of looking at density-dependent selection, and then go on ... these models was that the condition for maintenance of ... In a way, their formulation may be viewed as ... different than competition among species, and typical.

  16. Sensitivity analysis of a coupled hydro-mechanical paleo-climate model of density-dependent groundwater flow in discretely fractured crystalline rock

    International Nuclear Information System (INIS)

    Normani, S.D.; Sykes, J.F.

    2011-01-01

    A high resolution three-dimensional sub-regional scale (104 km 2 ) density-dependent, discretely fractured groundwater flow model with hydro-mechanical coupling and pseudo-permafrost was developed from a larger 5734 km 2 regional-scale groundwater flow model of a Canadian Shield setting. The objective of the work is to determine the sensitivity of modelled groundwater system evolution to the hydro-mechanical parameters. The discrete fracture dual continuum numerical model FRAC3DVS-OPG was used for all simulations. A discrete fracture network model delineated from surface features was superimposed onto an approximate 790 000 element domain mesh with approximately 850 000 nodes. Orthogonal fracture faces (between adjacent finite element grid blocks) were used to best represent the irregular discrete fracture zone network. Interconnectivity of the permeable fracture zones is an important pathway for the possible migration and subsequent reduction in groundwater and contaminant residence times. The crystalline rock matrix between these structural discontinuities was assigned mechanical and flow properties characteristic of those reported for the Canadian Shield. The variation of total dissolved solids with depth was assigned using literature data for the Canadian Shield. Performance measures for the sensitivity analysis include equivalent freshwater heads, environmental heads, linear velocities, and depth of penetration by conservative non-decaying tracers released at the surface. A 121 000 year North American continental scale paleo-climate simulation was applied to the domain with ice-sheet histories estimated by the University of Toronto Glacial Systems Model (UofT GSM). Hydro-mechanical coupling between the rock matrix and the pore fluid, due to the ice sheet normal stress, was included in the simulations. The flow model included the influence of vertical strain and assumed that areal loads were homogeneous. Permafrost depth was applied as a permeability reduction

  17. Chameleons with Field Dependent Couplings

    CERN Document Server

    Brax, Philippe; Mota, David F; Nunes, Nelson J; Winther, Hans A

    2010-01-01

    Certain scalar-tensor theories exhibit the so-called chameleon mechanism, whereby observational signatures of scalar fields are hidden by a combination of self-interactions and interactions with ambient matter. Not all scalar-tensor theories exhibit such a chameleon mechanism, which has been originally found in models with inverse power run-away potentials and field independent couplings to matter. In this paper we investigate field-theories with field-dependent couplings and a power-law potential for the scalar field. We show that the theory indeed is a chameleon field theory. We find the thin-shell solution for a spherical body and investigate the consequences for E\\"ot-Wash experiments, fifth-force searches and Casimir force experiments. Requiring that the scalar-field evades gravitational tests, we find that the coupling is sensitive to a mass-scale which is of order of the Hubble scale today.

  18. 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

  19. 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)

    Energy Technology Data Exchange (ETDEWEB)

    Yokogawa, D., E-mail: d.yokogawa@chem.nagoya-u.ac.jp [Department of Chemistry, Graduate School of Science, Nagoya University, Chikusa, Nagoya 464-8602 (Japan); Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Chikusa, Nagoya 464-8602 (Japan)

    2016-09-07

    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.

  20. and density-dependent quark mass model

    Indian Academy of Sciences (India)

    Since a fair proportion of such dense proto stars are likely to be ... the temperature- and density-dependent quark mass (TDDQM) model which we had em- ployed in .... instead of Tc ~170 MeV which is a favoured value for the ud matter [26].

  1. Perturbative Critical Behavior from Spacetime Dependent Couplings

    International Nuclear Information System (INIS)

    Torroba, Gonzalo

    2012-01-01

    We find novel perturbative fixed points by introducing mildly spacetime-dependent couplings into otherwise marginal terms. In four-dimensional QFT, these are physical analogues of the small-ε Wilson-Fisher fixed point. Rather than considering 4-ε dimensions, we stay in four dimensions but introduce couplings whose leading spacetime dependence is of the form λx κ μ κ , with a small parameter κ playing a role analogous to ε. We show, in φ 4 theory and in QED and QCD with massless flavors, that this leads to a critical theory under perturbative control over an exponentially wide window of spacetime positions x. The exact fixed point coupling λ * (x) in our theory is identical to the running coupling of the translationally invariant theory, with the scale replaced by 1/x. Similar statements hold for three-dimensional φ 6 theories and two-dimensional sigma models with curved target spaces. We also describe strongly coupled examples using conformal perturbation theory.

  2. Polarizable Density Embedding Coupled Cluster Method

    DEFF Research Database (Denmark)

    Hršak, Dalibor; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob

    2018-01-01

    by an embedding potential consisting of a set of fragment densities obtained from calculations on isolated fragments with a quantum-chemistry method such as Hartree-Fock (HF) or Kohn-Sham density functional theory (KS-DFT) and dressed with a set of atom-centered anisotropic dipole-dipole polarizabilities...

  3. Chameleons with field-dependent couplings

    International Nuclear Information System (INIS)

    Brax, Philippe; Bruck, Carsten van de; Mota, David F.; Winther, Hans A.; Nunes, Nelson J.

    2010-01-01

    Certain scalar-tensor theories exhibit the so-called chameleon mechanism, whereby observational signatures of scalar fields are hidden by a combination of self-interactions and interactions with ambient matter. Not all scalar-tensor theories exhibit such a chameleon mechanism, which has been originally found in models with inverse power runaway potentials and field-independent couplings to matter. In this paper we investigate field theories with field-dependent couplings and a power-law potential for the scalar field. We show that the theory indeed is a chameleon field theory. We find the thin-shell solution for a spherical body and investigate the consequences for Eoet-Wash experiments, fifth-force searches and Casimir-force experiments. Requiring that the scalar field evades gravitational tests, we find that the coupling is sensitive to a mass scale which is of order of the Hubble scale today.

  4. Watching excitons move: the time-dependent transition density matrix

    Science.gov (United States)

    Ullrich, Carsten

    2012-02-01

    Time-dependent density-functional theory allows one to calculate excitation energies and the associated transition densities in principle exactly. The transition density matrix (TDM) provides additional information on electron-hole localization and coherence of specific excitations of the many-body system. We have extended the TDM concept into the real-time domain in order to visualize the excited-state dynamics in conjugated molecules. The time-dependent TDM is defined as an implicit density functional, and can be approximately obtained from the time-dependent Kohn-Sham orbitals. The quality of this approximation is assessed in simple model systems. A computational scheme for real molecular systems is presented: the time-dependent Kohn-Sham equations are solved with the OCTOPUS code and the time-dependent Kohn-Sham TDM is calculated using a spatial partitioning scheme. The method is applied to show in real time how locally created electron-hole pairs spread out over neighboring conjugated molecular chains. The coupling mechanism, electron-hole coherence, and the possibility of charge separation are discussed.

  5. 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.

  6. Nuclear spectroscopy with density dependent effective interactions

    International Nuclear Information System (INIS)

    Krewald, S.

    1976-07-01

    The paper investigates excited nuclear states with density-dependent effective interactions. In the first part of the paper, the structure and the width of the multipole giant resonances discovered in 1972 are derived microscopically. Because of their high excitation energy, these giant resonances are unstable to particle emission and thus often have a considerable decay width. Due to their collective structure, the giant resonances can be described by RPA in good approximation. In this paper, the continuum RPA is applied to the spherical nuclei 16 O, 40 Ca, 90 Zr and 208 Pb. The experimental centroid energy are in very good agreement with the calculations performed in the paper. (orig./WL) [de

  7. 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.

  8. Isovector coupling channel and central properties of the charge density distribution in heavy spherical nuclei

    International Nuclear Information System (INIS)

    Haddad, S.

    2010-01-01

    The influence of the isovector coupling channel on the central depression parameter and the central value of the charge density distribution in heavy spherical nuclei was studied. The isovector coupling channel leads to about 50% increase of the central depression parameter, and weakens the dependency of both central depression parameter and the central density on the asymmetry, impressively contributing to the semibubble form of the charge density distribution in heavy nuclei, and increasing the probability of larger nuclei with higher proton numbers and higher neutron-to-proton ratios stable. (author)

  9. 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.

  10. 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)

  11. Strong coupling QCD at finite baryon-number density

    International Nuclear Information System (INIS)

    Karsch, F.; Muetter, K.H.

    1989-01-01

    We present a new representation of the partition function for strong-coupling QCD which is suitable also for finite baryon-number-density simulations. This enables us to study the phase structure in the canonical formulation (with fixed baryon number B) as well as the grand canonical one (with fixed chemical potential μ). We find a clear signal for a first-order chiral phase transition at μ c a=0.63. The critical baryon-number density n c a 3 =0.045 is only slightly higher than the density of nuclear matter. (orig.)

  12. Coupling two iteratives algorithms for density measurements by computerized tomography

    International Nuclear Information System (INIS)

    Silva, L.E.M.C.; Santos, C.A.C.; Borges, J.C.; Frenkel, A.D.B.; Rocha, G.M.

    1986-01-01

    This work develops a study for coupling two iteratives algotithms for density measurements by computerized tomography. Tomographies have been obtained with an automatized prototype, controled by a microcomputer, projected and assembled in the Nuclear Instrumentation Laboratory, at COPPE/UFRJ. Results show a good performance of the tomographic system, and demonstrate the validity of the method of calculus adopted. (Author) [pt

  13. Density dependence of dielectronic recombination in selenium

    International Nuclear Information System (INIS)

    Hagelstein, P.L.; Rosen, M.D.; Jacobs, V.L.

    1986-01-01

    Dielectronic recombination has been found to be the dominant recombination process in the determination of the ionization balance of selenium near the Ne-like sequence under conditions relevant to the exploding-foil EUV laser plasmas. The dielectronic recombination process tends to populate excited levels, and these levels in turn are more susceptible to subsequent excitation and ionization than are the ground-state ions. If one defines an effective recombination rate which includes, in addition to the primary recombination, the subsequent excitation and ionization of the additional excited-state population due to the primary recombination, then this effective recombination rate can be density-sensitive at relatively low electron density. We present results for this effective dielectronic recombination rate at an electron density of 3 x 10/sup 20/ electrons/cm 3 for recombination from Ne-like to Na-like selenium and from F-like to Ne-like selenium. In the former case, the effective recombination rate coefficient is found to be 1.8 x 10/sup -11/ cm 3 /sec at 1.0 keV, which is to be compared with the zero-density value of 2.8 x 10/sup -11/ cm 3 /sec. In the latter case (F-like to Ne-like), the effective recombination rate coefficient is found to be 1.3 x 10/sup -11/ cm 3 /sec, which is substantially reduced from the zero-density result of 3.3 x 10/sup -11/ cm 3 /sec. We have examined the effects of dielectronic recombination on the laser gain of the dominant Ne-like 3p-3s transitions and have compared our results with those presented by Whitten et al. [Phys. Rev. A 33, 2171 (1986)

  14. Density dependence of line intensities and application to plasma diagnostics

    International Nuclear Information System (INIS)

    Masai, Kuniaki.

    1993-02-01

    Electron density dependence of spectral lines are discussed in view of application to density diagnostics of plasmas. The dependence arises from competitive level population processes, radiative and collisional transitions from the excited states. Results of the measurement on tokamak plasmas are presented to demonstrate the usefulness of line intensity ratios for density diagnostics. Also general characteristics related to density dependence are discussed with atomic-number scaling for H-like and He-like systems to be helpful for application to higher density plasmas. (author)

  15. Density-dependent growth in invasive Lionfish (Pterois volitans).

    Science.gov (United States)

    Benkwitt, Cassandra E

    2013-01-01

    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.

  16. 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.

  17. Multicomponent density-functional theory for time-dependent systems

    NARCIS (Netherlands)

    Butriy, O.; Ebadi, H.; de Boeij, P. L.; van Leeuwen, R.; Gross, E. K. U.

    2007-01-01

    We derive the basic formalism of density functional theory for time-dependent electron-nuclear systems. The basic variables of this theory are the electron density in body-fixed frame coordinates and the diagonal of the nuclear N-body density matrix. The body-fixed frame transformation is carried

  18. Experimental evidence for density dependence of reproduction in great tits

    NARCIS (Netherlands)

    Both, Christiaan

    1998-01-01

    1.  Density dependence of avian reproduction has often been analysed using correlations between annual mean reproductive output and population density. Experiments are necessary to prove that density is the cause of the observed patterns, but so far, three out of four experimental studies do not

  19. Experimental evidence for density dependence of reproduction in great tits

    NARCIS (Netherlands)

    Both, C.

    1998-01-01

    1. Density dependence of avian reproduction has often been analysed using correlations between annual mean reproductive output and population density. Experiments are necessary to prove that density is the cause of the observed patterns, but so far, three out of four experimental studies do not

  20. 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...

  1. 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...

  2. Linking density functional and mode coupling models for supercooled liquids

    Energy Technology Data Exchange (ETDEWEB)

    Premkumar, Leishangthem; Bidhoodi, Neeta; Das, Shankar P. [School of Physical Sciences, Jawaharlal Nehru University, New Delhi 110067 (India)

    2016-03-28

    We compare predictions from two familiar models of the metastable supercooled liquid, respectively, constructed with thermodynamic and dynamic approaches. In the so called density functional theory the free energy F[ρ] of the liquid is a functional of the inhomogeneous density ρ(r). The metastable state is identified as a local minimum of F[ρ]. The sharp density profile characterizing ρ(r) is identified as a single particle oscillator, whose frequency is obtained from the parameters of the optimum density function. On the other hand, a dynamic approach to supercooled liquids is taken in the mode coupling theory (MCT) which predict a sharp ergodicity-non-ergodicity transition at a critical density. The single particle dynamics in the non-ergodic state, treated approximately, represents a propagating mode whose characteristic frequency is computed from the corresponding memory function of the MCT. The mass localization parameters in the above two models (treated in their simplest forms) are obtained, respectively, in terms of the corresponding natural frequencies depicted and are shown to have comparable magnitudes.

  3. Linking density functional and mode coupling models for supercooled liquids.

    Science.gov (United States)

    Premkumar, Leishangthem; Bidhoodi, Neeta; Das, Shankar P

    2016-03-28

    We compare predictions from two familiar models of the metastable supercooled liquid, respectively, constructed with thermodynamic and dynamic approaches. In the so called density functional theory the free energy F[ρ] of the liquid is a functional of the inhomogeneous density ρ(r). The metastable state is identified as a local minimum of F[ρ]. The sharp density profile characterizing ρ(r) is identified as a single particle oscillator, whose frequency is obtained from the parameters of the optimum density function. On the other hand, a dynamic approach to supercooled liquids is taken in the mode coupling theory (MCT) which predict a sharp ergodicity-non-ergodicity transition at a critical density. The single particle dynamics in the non-ergodic state, treated approximately, represents a propagating mode whose characteristic frequency is computed from the corresponding memory function of the MCT. The mass localization parameters in the above two models (treated in their simplest forms) are obtained, respectively, in terms of the corresponding natural frequencies depicted and are shown to have comparable magnitudes.

  4. Fundamentals of time-dependent density functional theory

    International Nuclear Information System (INIS)

    Marques, Miguel A.L.; Rubio, Angel

    2012-01-01

    There have been many significant advances in time-dependent density functional theory over recent years, both in enlightening the fundamental theoretical basis of the theory, as well as in computational algorithms and applications. This book, as successor to the highly successful volume Time-Dependent Density Functional Theory (Lect. Notes Phys. 706, 2006) brings together for the first time all recent developments in a systematic and coherent way. First, a thorough pedagogical presentation of the fundamental theory is given, clarifying aspects of the original proofs and theorems, as well as presenting fresh developments that extend the theory into new realms such as alternative proofs of the original Runge-Gross theorem, open quantum systems, and dispersion forces to name but a few. Next, all of the basic concepts are introduced sequentially and building in complexity, eventually reaching the level of open problems of interest. Contemporary applications of the theory are discussed, from real-time coupled-electron-ion dynamics, to excited-state dynamics and molecular transport. Last but not least, the authors introduce and review recent advances in computational implementation, including massively parallel architectures and graphical processing units. Special care has been taken in editing this volume as a multi-author textbook, following a coherent line of thought, and making all the relevant connections between chapters and concepts consistent throughout. As such it will prove to be the text of reference in this field, both for beginners as well as expert researchers and lecturers teaching advanced quantum mechanical methods to model complex physical systems, from molecules to nanostructures, from biocomplexes to surfaces, solids and liquids. (orig.)

  5. Limit cycle analysis of nuclear coupled density wave oscillations

    International Nuclear Information System (INIS)

    Ward, M.E.

    1985-01-01

    An investigation of limit cycle behavior for the nuclear-coupled density wave oscillation (NCDWO) in a boiling water reactor (BWR) was performed. A simplified nonlinear model of BWR core behavior was developed using a two-region flow channel representation, coupled with a form of the point-kinetics equation. This model has been used to investigate the behavior of large amplitude NCDWO's through conventional time-integration solutions and through application of a direct relaxation-oscillation limit cycle solution in phase space. The numerical solutions demonstrate the potential for severe global power and flow oscillations in a BWR core at off-normal conditions, such as might occur during Anticipated Transients without Scram. Because of the many simplifying assumptions used, it is felt that the results should not be interpreted as an absolute prediction of core behavior, but as an indication of the potential for large oscillations and a demonstration of the corresponding limit cycle mechanisms. The oscillations in channel density drive the core power variations, and are reinforced by heat flux variations due to the changing fuel temperature. A global temperature increase occurs as energy is accumulated in the fuel, and limits the magnitude of the oscillations because as the average channel density decreases, the amplitude and duration of positive void reactivity at a given oscillation amplitude is lessened

  6. 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.

  7. 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

  8. Density dependence of reactor performance with thermal confinement scalings

    International Nuclear Information System (INIS)

    Stotler, D.P.

    1992-03-01

    Energy confinement scalings for the thermal component of the plasma published thus far have a different dependence on plasma density and input power than do scalings for the total plasma energy. With such thermal scalings, reactor performance (measured by Q, the ratio of the fusion power to the sum of the ohmic and auxiliary input powers) worsens with increasing density. This dependence is the opposite of that found using scalings based on the total plasma energy, indicating that reactor operation concepts may need to be altered if this density dependence is confirmed in future research

  9. Temperature and carrier density dependence of anisotropy in supercurrent density in layered cuprate superconductors

    International Nuclear Information System (INIS)

    Singh, M.P.; Tewari, B.S.; Ajay

    2006-01-01

    In the present work, we have studied the effect of temperature and carrier density on anisotropy in supercurrent density in bilayer cuprate superconductors. Here, we have considered a tight binding bilayered Hubbard Hamiltonian containing intra and interlayer attractive interactions. The situation considered here is similar to a SIS junction. We have got the expressions for the superconducting order parameters, carrier density and anisotropy in superconducting density (I ab /I c ) for such SIS junction. The numerical analysis show that the anisotropy in the supercurrent density depends on temperature and carrier density in layered high T c cuprates. (author)

  10. Density matrix of strongly coupled quantum dot - microcavity system

    International Nuclear Information System (INIS)

    Nguyen Van Hop

    2009-01-01

    Any two-level quantum system can be used as a quantum bit (qubit) - the basic element of all devices and systems for quantum information and quantum computation. Recently it was proposed to study the strongly coupled system consisting of a two-level quantum dot and a monoenergetic photon gas in a microcavity-the strongly coupled quantum dot-microcavity (QD-MC) system for short, with the Jaynes-Cumming total Hamiltonian, for the application in the quantum information processing. Different approximations were applied in the theoretical study of this system. In this work, on the basis of the exact solution of the Schrodinger equation for this system without dissipation we derive the exact formulae for its density matrix. The realization of a qubit in this system is discussed. The solution of the system of rate equation for the strongly coupled QD-MC system in the presence of the interaction with the environment was also established in the first order approximation with respect to this interaction.

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

    Indian Academy of Sciences (India)

    Anshul D S Parmar

    formers, we study the variation of relaxation dynamics with density, rather than temperature, as a control ... stronger behaviour, the use of scaled variables involving temperature and ... of the temperature dependence of B as written defines.

  12. Density-dependent expressions for photoionization cross-sections

    Energy Technology Data Exchange (ETDEWEB)

    Sun Weiguo; Ma Xiaoguang; Cheng Yansong

    2004-06-07

    Alternative expressions for photoionization cross-sections and dielectric influence functions are suggested to study the photoionization cross-sections of atoms in solid system. The basic picture is that the photoionization cross-section of atoms in a real system can be described as the coupling between quantum quantity (QQ) and classical quantity (CQ) parts. The QQ part represents the photoionization cross-sections of an isolated particle, while the CQ part may represent most of the important influence of the macroscopic effects (e.g., the interactions of all surrounding polarized particles, and the dielectric property, etc.) on the photoionization cross-sections. The applications to the barium system show that the number-density-dependent new photoionization formula not only obtains the same cross-sections as those from the first order approximation for ideal gas, but also can generate the cross-sections for solid barium by transforming those of ideal gas of the same species using the dielectric influence function.

  13. Density-dependent expressions for photoionization cross-sections

    International Nuclear Information System (INIS)

    Sun Weiguo; Ma Xiaoguang; Cheng Yansong

    2004-01-01

    Alternative expressions for photoionization cross-sections and dielectric influence functions are suggested to study the photoionization cross-sections of atoms in solid system. The basic picture is that the photoionization cross-section of atoms in a real system can be described as the coupling between quantum quantity (QQ) and classical quantity (CQ) parts. The QQ part represents the photoionization cross-sections of an isolated particle, while the CQ part may represent most of the important influence of the macroscopic effects (e.g., the interactions of all surrounding polarized particles, and the dielectric property, etc.) on the photoionization cross-sections. The applications to the barium system show that the number-density-dependent new photoionization formula not only obtains the same cross-sections as those from the first order approximation for ideal gas, but also can generate the cross-sections for solid barium by transforming those of ideal gas of the same species using the dielectric influence function

  14. 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...

  15. 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.

  16. Equivalent Circulation Density Analysis of Geothermal Well by Coupling Temperature

    Directory of Open Access Journals (Sweden)

    Xiuhua Zheng

    2017-02-01

    Full Text Available The accurate control of the wellbore pressure not only prevents lost circulation/blowout and fracturing formation by managing the density of the drilling fluid, but also improves productivity by mitigating reservoir damage. Calculating the geothermal pressure of a geothermal well by constant parameters would easily bring big errors, as the changes of physical, rheological and thermal properties of drilling fluids with temperature are neglected. This paper researched the wellbore pressure coupling by calculating the temperature distribution with the existing model, fitting the rule of density of the drilling fluid with the temperature and establishing mathematical models to simulate the wellbore pressures, which are expressed as the variation of Equivalent Circulating Density (ECD under different conditions. With this method, the temperature and ECDs in the wellbore of the first medium-deep geothermal well, ZK212 Yangyi Geothermal Field in Tibet, were determined, and the sensitivity analysis was simulated by assumed parameters, i.e., the circulating time, flow rate, geothermal gradient, diameters of the wellbore, rheological models and regimes. The results indicated that the geothermal gradient and flow rate were the most influential parameters on the temperature and ECD distribution, and additives added in the drilling fluid should be added carefully as they change the properties of the drilling fluid and induce the redistribution of temperature. To ensure the safe drilling and velocity of pipes tripping into the hole, the depth and diameter of the wellbore are considered to control the surge pressure.

  17. Evolution of coupled lives' dependency across generations and pricing impact

    OpenAIRE

    Elisa Luciano; Jaap Spreeuw; Elena Vigna

    2012-01-01

    This paper studies the dependence between coupled lives - both within and across generations - and its effects on prices of reversionary annuities in the presence of longevity risk. Longevity risk is represented via a stochastic mortality intensity. Dependence is modelled through copula functions. We consider Archimedean single and multi-parameter copulas. We find that dependence decreases when passing from older generations to younger generations. Not only the level of dependence but also it...

  18. Founder takes all: density-dependent processes structure biodiversity.

    Science.gov (United States)

    Waters, Jonathan M; Fraser, Ceridwen I; Hewitt, Godfrey M

    2013-02-01

    Density-dependent processes play a key role in the spatial structuring of biodiversity. Specifically, interrelated demographic processes, such as gene surfing, high-density blocking, and competitive exclusion, can generate striking geographic contrasts in the distributions of genes and species. Here, we propose that well-studied evolutionary and ecological biogeographic patterns of postglacial recolonization, progressive island colonization, microbial sectoring, and even the 'Out of Africa' pattern of human expansion, are fundamentally similar, underpinned by a 'founder takes all' density-dependent principle. Additionally, we hypothesize that older historic constraints of density-dependent processes are seen today in the dramatic biogeographic shifts that occur in response to human-mediated extinction events, whereby surviving lineages rapidly expand their ranges to replace extinct sister taxa. Copyright © 2012 Elsevier Ltd. All rights reserved.

  19. 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

  20. 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.

  1. The dependence of stellar properties on initial cloud density

    Science.gov (United States)

    Jones, Michael O.; Bate, Matthew R.

    2018-05-01

    We investigate the dependence of stellar properties on the initial mean density of the molecular cloud in which stellar clusters form using radiation hydrodynamical simulations that resolve the opacity limit for fragmentation. We have simulated the formation of three star clusters from the gravitational collapse of molecular clouds whose densities vary by a factor of a hundred. As with previous calculations including radiative feedback, we find that the dependence of the characteristic stellar mass, Mc, on the initial mean density of the cloud, ρ, is weaker than the dependence of the thermal Jeans mass. However, unlike previous calculations, which found no statistically significant variation in the median mass with density, we find a weak dependence approximately of the form Mc∝ρ-1/5. The distributions of properties of multiple systems do not vary significantly between the calculations. We compare our results to the result of observational surveys of star-forming regions, and suggest that the similarities between the properties of our lowest density calculation and the nearby Taurus-Auriga region indicate that the apparent excess of solar-type stars observed may be due to the region's low density.

  2. 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.

  3. Dependence of some electromagnetic properties of superconductors on coupling strength

    International Nuclear Information System (INIS)

    Marsiglio, F.; Carbotte, J.P.; Blezius, J.

    1990-01-01

    We have calculated select electromagnetic properties for many real superconductors based on tunneling-derived electron-phonon spectral densities. We use this data to fit coefficients in semiphenomenological forms derived through a series of approximations to the exact microscopic expressions. It is found that the derived forms represent well the strong-coupling corrections

  4. Quantum Drude friction for time-dependent density functional theory

    Science.gov (United States)

    Neuhauser, Daniel; Lopata, Kenneth

    2008-10-01

    way to very simple finite grid description of scattering and multistage conductance using time-dependent density functional theory away from the linear regime, just as absorbing potentials and self-energies are useful for noninteracting systems and leads.

  5. Density-dependent squeezing of excitons in highly excited semiconductors

    International Nuclear Information System (INIS)

    Nguyen Hong Quang.

    1995-07-01

    The time evolution from coherent states to squeezed states of high density excitons is studied theoretically based on the boson formalism and within the Random Phase Approximation. Both the mutual interaction between excitons and the anharmonic exciton-photon interaction due to phase-space filling of excitons are taken into account. It is shown that the exciton squeezing depends strongly on the exciton density in semiconductors and becomes smaller with increasing the latter. (author). 16 refs, 2 figs

  6. Computational complexity of time-dependent density functional theory

    International Nuclear Information System (INIS)

    Whitfield, J D; Yung, M-H; Tempel, D G; Aspuru-Guzik, A; Boixo, S

    2014-01-01

    Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence of a fictitious non-interacting system (known as the Kohn–Sham system), which can reproduce the one-electron reduced probability density of the actual system. We build upon these works and show that on the interior of the domain of existence, the Kohn–Sham system can be efficiently obtained given the time-dependent density. We introduce a V-representability parameter which diverges at the boundary of the existence domain and serves to quantify the numerical difficulty of constructing the Kohn-Sham potential. For bounded values of V-representability, we present a polynomial time quantum algorithm to generate the time-dependent Kohn–Sham potential with controllable error bounds. (paper)

  7. Intercohort density dependence drives brown trout habitat selection

    Science.gov (United States)

    Ayllón, Daniel; Nicola, Graciela G.; Parra, Irene; Elvira, Benigno; Almodóvar, Ana

    2013-01-01

    Habitat selection can be viewed as an emergent property of the quality and availability of habitat but also of the number of individuals and the way they compete for its use. Consequently, habitat selection can change across years due to fluctuating resources or to changes in population numbers. However, habitat selection predictive models often do not account for ecological dynamics, especially density dependent processes. In stage-structured population, the strength of density dependent interactions between individuals of different age classes can exert a profound influence on population trajectories and evolutionary processes. In this study, we aimed to assess the effects of fluctuating densities of both older and younger competing life stages on the habitat selection patterns (described as univariate and multivariate resource selection functions) of young-of-the-year, juvenile and adult brown trout Salmo trutta. We observed all age classes were selective in habitat choice but changed their selection patterns across years consistently with variations in the densities of older but not of younger age classes. Trout of an age increased selectivity for positions highly selected by older individuals when their density decreased, but this pattern did not hold when the density of younger age classes varied. It suggests that younger individuals are dominated by older ones but can expand their range of selected habitats when density of competitors decreases, while older trout do not seem to consider the density of younger individuals when distributing themselves even though they can negatively affect their final performance. Since these results may entail critical implications for conservation and management practices based on habitat selection models, further research should involve a wider range of river typologies and/or longer time frames to fully understand the patterns of and the mechanisms underlying the operation of density dependence on brown trout habitat

  8. Global asymptotic stability of density dependent integral population projection models.

    Science.gov (United States)

    Rebarber, Richard; Tenhumberg, Brigitte; Townley, Stuart

    2012-02-01

    Many stage-structured density dependent populations with a continuum of stages can be naturally modeled using nonlinear integral projection models. In this paper, we study a trichotomy of global stability result for a class of density dependent systems which include a Platte thistle model. Specifically, we identify those systems parameters for which zero is globally asymptotically stable, parameters for which there is a positive asymptotically stable equilibrium, and parameters for which there is no asymptotically stable equilibrium. Copyright © 2011 Elsevier Inc. All rights reserved.

  9. 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.

  10. Stationary solution of a time dependent density matrix formalism

    International Nuclear Information System (INIS)

    Tohyama, Mitsuru

    1994-01-01

    A stationary solution of a time-dependent density-matrix formalism, which is an extension of the time-dependent Hartree-Fock theory to include the effects of two-body correlations, is obtained for the Lipkin model hamiltonian, using an adiabatic treatment of the two-body interaction. It is found that the obtained result is a reasonable approximation for the exact solution of the model. (author)

  11. 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.

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

    Science.gov (United States)

    González-Tokman, Daniel; Ruch, Jasmin; Pulpitel, Tamara; Ponton, Fleur

    2014-01-01

    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.

  13. Detection of density dependence requires density manipulations and calculation of lambda.

    Science.gov (United States)

    Fowler, N L; Overath, R Deborah; Pease, Craig M

    2006-03-01

    To investigate density-dependent population regulation in the perennial bunchgrass Bouteloua rigidiseta, we experimentally manipulated density by removing adults or adding seeds to replicate quadrats in a natural population for three annual intervals. We monitored the adjacent control quadrats for 14 annual intervals. We constructed a population projection matrix for each quadrat in each interval, calculated lambda, and did a life table response experiment (LTRE) analysis. We tested the effects of density upon lambda by comparing experimental and control quadrats, and by an analysis of the 15-year observational data set. As measured by effects on lambda and on N(t+1/Nt in the experimental treatments, negative density dependence was strong: the population was being effectively regulated. The relative contributions of different matrix elements to treatment effect on lambda differed among years and treatments; overall the pattern was one of small contributions by many different life cycle stages. In contrast, density dependence could not be detected using only the observational (control quadrats) data, even though this data set covered a much longer time span. Nor did experimental effects on separate matrix elements reach statistical significance. These results suggest that ecologists may fail to detect density dependence when it is present if they have only descriptive, not experimental, data, do not have data for the entire life cycle, or analyze life cycle components separately.

  14. 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.

  15. 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 ...

  16. 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.

  17. Density convection near radiating ICRF antennas and its effect on the coupling of lower hybrid waves

    International Nuclear Information System (INIS)

    Ekedahl, A.; Colas, L.; Beaumont, B.; Bibet, Ph.; Bremond, S.; Kazarian, F.; Noterdaeme, J.M.; Tuccillo, A.A.

    2003-01-01

    Combined operation of lower hybrid (LH) and Ion Cyclotron Resonance Frequency (ICRF) waves can result in a degradation of the LH wave coupling, as observed both in the Tore-Supra and Jet tokamaks. The reflection coefficient on the part of the LH launcher magnetically connected to the powered ICRF antenna increases, suggesting a local decrease in the electron density in the connecting flux tubes. This has been confirmed by Langmuir probe measurements on the LH launchers in the latest Tore-Supra experiments. Moreover, recent experiments in Jet indicate that the LH coupling degradation depends on the ICRF power and its launched k / spectrum. The 2D density distribution around the Tore-Supra ICRF antennas has been modelled with the CELLS-code, balancing parallel losses with diffusive transport and sheath induced ExB convection, obtained from RF field mapping using the ICANT-code. The calculations are in qualitative agreement with the experimental observations, i.e. density depletion is obtained, localised mainly in the antenna shadow, and dependent on ICRF power and antenna spectrum. (authors)

  18. Density Convection near Radiating ICRF Antennas and its Effect on the Coupling of Lower Hybrid Waves

    International Nuclear Information System (INIS)

    Ekedahl, A.; Colas, L.; Beaumont, B.; Bibet, Ph.; Bremond, S.; Kazarian, F.; Mayoral, M.-L.; Mailloux, J.; Noterdaeme, J.-M.; Tuccillo, A.A.

    2003-01-01

    Combined operation of Lower Hybrid (LH) and Ion Cyclotron Resonance Frequency (ICRF) waves can result in a degradation of the LH wave coupling, as observed both in the Tore Supra and JET tokamaks. The reflection coefficient on the part of the LH launcher magnetically connected to the powered ICRF antenna increases, suggesting a local decrease in the electron density in the connecting flux tubes. This has been confirmed by Langmuir probe measurements on the LH launchers in the latest Tore Supra experiments. Moreover, recent experiments in JET indicate that the LH coupling degradation depends on the ICRF power and its launched k//-spectrum. The 2D density distribution around the Tore Supra ICRF antennas has been modelled with the CELLS-code, balancing parallel losses with diffusive transport and sheath induced ExB convection, obtained from RF field mapping using the ICANT-code. The calculations are in qualitative agreement with the experimental observations, i.e. density depletion is obtained, localised mainly in the antenna shadow, and dependent on ICRF power and antenna spectrum

  19. Mechanical coupling limits the density and quality of self-organized carbon nanotube growth

    Science.gov (United States)

    Bedewy, Mostafa; Hart, A. John

    2013-03-01

    Aligned carbon nanotube (CNT) structures are promising for many applications; however, as-grown CNT "forests" synthesized by chemical vapor deposition (CVD) are typically low-density and mostly comprise tortuous defective CNTs. Here, we present evidence that the density and alignment of self-organized CNT growth is limited by mechanical coupling among CNTs in contact, in combination with their diameter-dependent growth rates. This study is enabled by comprehensive X-ray characterization of the spatially and temporally-varying internal morphology of CNT forests. Based on this data, we model the time evolution and diameter-dependent scaling of the ensuing mechanical forces on catalyst nanoparticles during CNT growth, which arise from the mismatch between the collective lengthening rate of the forest and the diameter-dependent growth rates of individual CNTs. In addition to enabling self-organization of CNTs into forests, time-varying forces between CNTs in contact dictate the hierarchical tortuous morphology of CNT forests, and may be sufficient to influence the structural quality of CNTs. These forces reach a maximum that is coincident with the maximum density observed in our growth process, and are proportional to CNT diameter. Therefore, we propose that improved manufacturing strategies for self-organized CNTs should consider both chemical and mechanical effects. This may be especially necessary to achieve high density CNT forests with low defect density, such as for improved thermal interfaces and high-permeability membranes.Aligned carbon nanotube (CNT) structures are promising for many applications; however, as-grown CNT "forests" synthesized by chemical vapor deposition (CVD) are typically low-density and mostly comprise tortuous defective CNTs. Here, we present evidence that the density and alignment of self-organized CNT growth is limited by mechanical coupling among CNTs in contact, in combination with their diameter-dependent growth rates. This study is

  20. Model dependence of isospin sensitive observables at high densities

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Wen-Mei [Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); School of Science, Huzhou Teachers College, Huzhou 313000 (China); Yong, Gao-Chan, E-mail: yonggaochan@impcas.ac.cn [Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 (China); State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190 (China); Wang, Yongjia [School of Science, Huzhou Teachers College, Huzhou 313000 (China); School of Nuclear Science and Technology, Lanzhou University, Lanzhou 730000 (China); Li, Qingfeng [School of Science, Huzhou Teachers College, Huzhou 313000 (China); Zhang, Hongfei [School of Nuclear Science and Technology, Lanzhou University, Lanzhou 730000 (China); State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190 (China); Zuo, Wei [Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 (China); State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190 (China)

    2013-10-07

    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{sup −}/π{sup +} 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{sup −}/π{sup +} 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.

  1. 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.

  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. Modelling the effect of autotoxicity on density-dependent phytotoxicity.

    Science.gov (United States)

    Sinkkonen, A

    2007-01-21

    An established method to separate resource competition from chemical interference is cultivation of monospecific, even-aged stands. The stands grow at several densities and they are exposed to homogenously spread toxins. Hence, the dose received by individual plants is inversely related to stand density. This results in distinguishable alterations in dose-response slopes. The method is often recommended in ecological studies of allelopathy. However, many plant species are known to release autotoxic compounds. Often, the probability of autotoxicity increases as sowing density increases. Despite this, the possibility of autotoxicity is ignored when experiments including monospecific stands are designed and when their results are evaluated. In this paper, I model mathematically how autotoxicity changes the outcome of dose-response slopes as different densities of monospecific stands are grown on homogenously phytotoxic substrata. Several ecologically reasonable relations between plant density and autotoxin exposure are considered over a range of parameter values, and similarities between different relations are searched for. The models indicate that autotoxicity affects the outcome of density-dependent dose-response experiments. Autotoxicity seems to abolish the effects of other phytochemicals in certain cases, while it may augment them in other cases. Autotoxicity may alter the outcome of tests using the method of monospecific stands even if the dose of autotoxic compounds per plant is a fraction of the dose of non-autotoxic phytochemicals with similar allelopathic potential. Data from the literature support these conclusions. A faulty null hypothesis may be accepted if the autotoxic potential of a test species is overlooked in density-response experiments. On the contrary, if test species are known to be non-autotoxic, the method of monospecific stands does not need fine-tuning. The results also suggest that the possibility of autotoxicity should be investigated in

  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-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. Dependence regulation in newlywed couples: A prospective examination.

    Science.gov (United States)

    Derrick, Jaye L; Leonard, Kenneth E; Homish, Gregory G

    2012-12-01

    According to the Risk Regulation Model (Murray, S. L., Holmes, J. G., & Collins, N. L. (2006). Optimizing assurance: The risk regulation system in relationships. Psychological Bulletin, 132 , 641-666), people need to trust in their partner's regard before they risk interdependence. The current study prospectively examines the association between perceived regard and levels of dependence in newlywed couples over nine years of marriage. Analyses demonstrate that changes in perceived regard predict levels of dependence, changes in dependence do not predict perceived regard, and alternative explanations cannot account for these effects. Further, changes in perceived regard prospectively predict divorce, and levels of dependence mediate this association. Results are discussed in terms of the dependence regulation component of the Risk Regulation Model.

  7. Time dependent density matrix theory and effective interaction

    Energy Technology Data Exchange (ETDEWEB)

    Tohyama, Mitsuru [Kyorin Univ., Mitaka, Tokyo (Japan). School of Medicine

    1998-07-01

    A correlated ground state of {sup 16}O and an E2 giant resonance built on it are calculated using an extended version of the time-dependent Hartree-Fock theory called the time-dependent density-matrix theory (TDDM). The Skyrme force is used in the calculation of both a mean field and two-body correlations. It is found that TDDM gives reasonable ground-state correlations and a large spreading width of the E2 giant resonance when single-particle states in the continuum are treated appropriately. (author)

  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. Time-dependent coupled harmonic oscillators: classical and quantum solutions

    International Nuclear Information System (INIS)

    Macedo, D.X.; Guedes, I.

    2014-01-01

    In this work we present the classical and quantum solutions for an arbitrary system of time-dependent coupled harmonic oscillators, where the masses (m), frequencies (ω) and coupling parameter (k) are functions of time. To obtain the classical solutions, we use a coordinate and momentum transformations along with a canonical transformation to write the original Hamiltonian as the sum of two Hamiltonians of uncoupled harmonic oscillators with modified time-dependent frequencies and unitary masses. To obtain the exact quantum solutions we use a unitary transformation and the Lewis and Riesenfeld (LR) invariant method. The exact wave functions are obtained by solving the respective Milne–Pinney (MP) equation for each system. We obtain the solutions for the system with m 1 = m 2 = m 0 e γt , ω 1 = ω 01 e -γt/2 , ω 2 = ω 02 e -γt/2 and k = k 0 . (author)

  10. Time dependent density functional theory of light absorption in dense plasmas: application to iron-plasma

    International Nuclear Information System (INIS)

    Grimaldi, F.; Grimaldi-Lecourt, A.; Dharma-Wardana, M.W.C.

    1986-10-01

    The objective of this paper is to present a simple time-dependent calculation of the light absorption cross section for a strongly coupled partially degenerate plasma so as to transcend the usual single-particle picture. This is achieved within the density functional theory (DFT) of plasmas by generalizing the method given by Zangwill and Soven for atomic calculations at zero temperature. The essential feature of the time dependent DFT is the correct treatment of the relaxation of the system under the external field. Exploratory calculations for a Fe-plasma at 100 eV show new features in the absorption cross section which are absent in the usual single particle theory. These arise from inter-shell correlations, channel mixing and self-energy effects. These many-body effects introduce significant modifications to the radiative properties of plasmas and are shown to be efficiently calculable by time dependent density functional theory (TD-DFT)

  11. Time dependent density functional theory of light absorption in dense plasmas: application to iron-plasma

    International Nuclear Information System (INIS)

    Grimaldi, F.; Grimaldi-Lecourt, A.; Dharma-Wardana, M.W.C.

    1985-02-01

    The objective of this paper is to present a simple time-dependent calculation of the light absorption cross section for a strongly coupled partially degenerate plasma so as to transcend the usual single-particle picture. This is achieved within the density functional theory (DFT) of plasmas by generalizing the method given by Zangwill and Soven for atomic calculations at zero temperature. The essential feature of the time dependent DFT is the correct treatment of the relaxation of the system under the external field. Exploratory calculations for an Fe-plasma at 100 eV show new features in the absorption cross section which are absent in the usual single particle theory. These arise from inter-shell correlations, channel mixing and self-energy effects. These many-body effects introduce significant modifications to the radiative properties of plasma and are shown to be efficiently calculable by time dependent density functional theory (TD-DFT)

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

    Science.gov (United States)

    de Vladar, Harold P

    2006-01-21

    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 generalizes the logistic equation. Using this model as a motivation, this paper introduces a simple dynamical reformulation that generalizes many growth functions. The reformulation consists of two equations, one for population size, and one for the growth rate. Furthermore, the model shows that although population is density-dependent, the dynamics of the growth rate does not depend either on population size, nor on the carrying capacity. Actually, the growth equation is uncoupled from the population size equation, and the model has only two parameters, a Malthusian parameter rho and a competition coefficient theta. Distinct sign combinations of these parameters reproduce not only the family of theta-logistics, but also the van Bertalanffy, Gompertz and Potential Growth equations, among other possibilities. It is also shown that, except for two critical points, there is a general size-scaling relation that includes those appearing in the most important allometric theories, including the recently proposed Metabolic Theory of Ecology. With this model, several issues of general interest are discussed such as the growth of animal population, extinctions, cell growth and allometry, and the effect of environment over a population.

  13. 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.)

  14. Temperature and cooling field dependent exchange coupling in [Cr/Gd]{sub 5} multilayers

    Energy Technology Data Exchange (ETDEWEB)

    Jiao, Z.W.; Chen, H.J.; Jiang, W.D.; Wang, J.F.; Yu, S.J. [Department of Physics, China Jiliang University, Hangzhou (China); Hou, Y.L.; Lu, B.; Ye, Q.L. [Department of Physics, Hangzhou Normal University, Hangzhou (China)

    2016-09-15

    Exchange coupling has been investigated in the [Cr/Gd]{sub 5} multilayers deposited at 25, 200, and 400 C, where the Neel temperature (T{sub N}) of antiferromagnetic Cr is slightly higher than the Curie temperature (T{sub C}) of ferromagnetic Gd. It was found that the exchange coupling existed not only at T{sub C} < T < T{sub N}, but also above the temperature (T{sub N}) of antiferromagnetic orderings with incommensurate spin-density wave structures transiting to paramagnetic state. These results can be discussed in terms of the crucial role played by the antiferromagnetic spins of Cr with commensurate spin-density wave structures in the vicinity of the Cr/Gd interfaces. Moreover, the exchange coupling of the multilayers grown at different temperatures exhibited different dependencies on the measuring temperature and the cooling field, respectively. Positive exchange bias was observed in the multilayers grown at 200 and 400 C. The interfacial roughness, grain size, and the antiferromagnetic orderings of Cr may be responsible for the anomalous exchange coupling of the multilayers. In addition, the competition between the exchange coupling at Cr/Gd interfaces and the external field-Cr surface magnetic coupling can explain the appearance of negative or positive exchange bias. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

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

    Science.gov (United States)

    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).

  16. 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

    2018-05-01

    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

  17. Parity dependence of the nuclear level density at high excitation

    International Nuclear Information System (INIS)

    Rao, B.V.; Agrawal, H.M.

    1995-01-01

    The basic underlying assumption ρ(l+1, J)=ρ(l, J) in the level density function ρ(U, J, π) has been checked on the basis of high quality data available on individual resonance parameters (E 0 , Γ n , J π ) for s- and p-wave neutrons in contrast to the earlier analysis where information about p-wave resonance parameters was meagre. The missing level estimator based on the partial integration over a Porter-Thomas distribution of neutron reduced widths and the Dyson-Mehta Δ 3 statistic for the level spacing have been used to ascertain that the s- and p-wave resonance level spacings D(0) and D(1) are not in error because of spurious and missing levels. The present work does not validate the tacit assumption ρ(l+1, J)=ρ(l, J) and confirms that the level density depends upon parity at high excitation. The possible implications of the parity dependence of the level density on the results of statistical model calculations of nuclear reaction cross sections as well as on pre-compound emission have been emphasized. (orig.)

  18. 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.

  19. Landau parameters for finite range density dependent nuclear interactions

    International Nuclear Information System (INIS)

    Farine, M.

    1997-01-01

    The Landau parameters represent the effective particle-hole interaction at Fermi level. Since between the physical observables and the Landau parameters there is a direct relation their derivation from an effective interaction is of great interest. The parameter F 0 determines the incompressibility K of the system. The parameter F 1 determines the effective mass (which controls the level density at the Fermi level). In addition, F 0 ' determines the symmetry energy, G 0 the magnetic susceptibility, and G 0 ' the pion condensation threshold in nuclear matter. This paper is devoted to a general derivation of Landau parameters for an interaction with density dependent finite range terms. Particular carefulness is devoted to the inclusion of rearrangement terms. This report is part of a larger project which aims at defining a new nuclear interaction improving the well-known D1 force of Gogny et al. for describing the average nuclear properties and exotic nuclei and satisfying, in addition, the sum rules

  20. Momentum and density dependence of the nuclear mean field

    International Nuclear Information System (INIS)

    Behera, B.; Routray, T.R.

    1999-01-01

    The purpose of this is to analyse the momentum, density and temperature dependence of the mean field in nuclear matter derived from finite range effective interactions and to examine the influence of the functional form of the interaction on the high momentum behaviour of the mean field. Emphasis will be given to use very simple parametrizations of the effective interaction with a minimum number of adjustable parameters and yet capable of giving a good description of the mean field in nuclear matter over a wide range of momentum, density and temperature. As an application of the calculated equation of state of nuclear matter, phase transitions to quark-gluon plasma is studied where the quark phase is described by a zeroth order bag model equation of state

  1. The time-dependent density matrix renormalisation group method

    Science.gov (United States)

    Ma, Haibo; Luo, Zhen; Yao, Yao

    2018-04-01

    Substantial progress of the time-dependent density matrix renormalisation group (t-DMRG) method in the recent 15 years is reviewed in this paper. By integrating the time evolution with the sweep procedures in density matrix renormalisation group (DMRG), t-DMRG provides an efficient tool for real-time simulations of the quantum dynamics for one-dimensional (1D) or quasi-1D strongly correlated systems with a large number of degrees of freedom. In the illustrative applications, the t-DMRG approach is applied to investigate the nonadiabatic processes in realistic chemical systems, including exciton dissociation and triplet fission in polymers and molecular aggregates as well as internal conversion in pyrazine molecule.

  2. Nuclear ``pasta'' phase within density dependent hadronic models

    Science.gov (United States)

    Avancini, S. S.; Brito, L.; Marinelli, J. R.; Menezes, D. P.; de Moraes, M. M. W.; Providência, C.; Santos, A. M.

    2009-03-01

    In the present paper, we investigate the onset of the “pasta” phase with different parametrizations of the density dependent hadronic model and compare the results with one of the usual parametrizations of the nonlinear Walecka model. The influence of the scalar-isovector virtual δ meson is shown. At zero temperature, two different methods are used, one based on coexistent phases and the other on the Thomas-Fermi approximation. At finite temperature, only the coexistence phases method is used. npe matter with fixed proton fractions and in β equilibrium are studied. We compare our results with restrictions imposed on the values of the density and pressure at the inner edge of the crust, obtained from observations of the Vela pulsar and recent isospin diffusion data from heavy-ion reactions, and with predictions from spinodal calculations.

  3. Nuclear 'pasta' phase within density dependent hadronic models

    International Nuclear Information System (INIS)

    Avancini, S. S.; Marinelli, J. R.; Menezes, D. P.; Moraes, M. M. W. de; Brito, L.; Providencia, C.; Santos, A. M.

    2009-01-01

    In the present paper, we investigate the onset of the 'pasta' phase with different parametrizations of the density dependent hadronic model and compare the results with one of the usual parametrizations of the nonlinear Walecka model. The influence of the scalar-isovector virtual δ meson is shown. At zero temperature, two different methods are used, one based on coexistent phases and the other on the Thomas-Fermi approximation. At finite temperature, only the coexistence phases method is used. npe matter with fixed proton fractions and in β equilibrium are studied. We compare our results with restrictions imposed on the values of the density and pressure at the inner edge of the crust, obtained from observations of the Vela pulsar and recent isospin diffusion data from heavy-ion reactions, and with predictions from spinodal calculations

  4. Perspective: Fundamental aspects of time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Maitra, Neepa T. [Department of Physics and Astronomy, Hunter College and the Physics Program at the Graduate Center of the City University of New York, 695 Park Avenue, New York, New York 10065 (United States)

    2016-06-14

    In the thirty-two years since the birth of the foundational theorems, time-dependent density functional theory has had a tremendous impact on calculations of electronic spectra and dynamics in chemistry, biology, solid-state physics, and materials science. Alongside the wide-ranging applications, there has been much progress in understanding fundamental aspects of the functionals and the theory itself. This Perspective looks back to some of these developments, reports on some recent progress and current challenges for functionals, and speculates on future directions to improve the accuracy of approximations used in this relatively young theory.

  5. 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

  6. Development and application of a density dependent matrix ...

    Science.gov (United States)

    Ranging along the Atlantic coast from US Florida to the Maritime Provinces of Canada, the Atlantic killifish (Fundulus heteroclitus) is an important and well-studied model organism for understanding the effects of pollutants and other stressors in estuarine and marine ecosystems. Matrix population models are useful tools for ecological risk assessment because they integrate effects across the life cycle, provide a linkage between endpoints observed in the individual and ecological risk to the population as a whole, and project outcomes for many generations in the future. We developed a density dependent matrix population model for Atlantic killifish by modifying a model developed for fathead minnow (Pimephales promelas) that has proved to be extremely useful, e.g. to incorporate data from laboratory studies and project effects of endocrine disrupting chemicals. We developed a size-structured model (as opposed to one that is based upon developmental stages or age class structure) so that we could readily incorporate output from a Dynamic Energy Budget (DEB) model, currently under development. Due to a lack of sufficient data to accurately define killifish responses to density dependence, we tested a number of scenarios realistic for other fish species in order to demonstrate the outcome of including this ecologically important factor. We applied the model using published data for killifish exposed to dioxin-like compounds, and compared our results to those using

  7. Time-dependent density functional theory description of total photoabsorption cross sections

    Science.gov (United States)

    Tenorio, Bruno Nunes Cabral; Nascimento, Marco Antonio Chaer; Rocha, Alexandre Braga

    2018-02-01

    The time-dependent version of the density functional theory (TDDFT) has been used to calculate the total photoabsorption cross section of a number of molecules, namely, benzene, pyridine, furan, pyrrole, thiophene, phenol, naphthalene, and anthracene. The discrete electronic pseudo-spectra, obtained in a L2 basis set calculation were used in an analytic continuation procedure to obtain the photoabsorption cross sections. The ammonia molecule was chosen as a model system to compare the results obtained with TDDFT to those obtained with the linear response coupled cluster approach in order to make a link with our previous work and establish benchmarks.

  8. 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.

  9. Nonadiabatic Dynamics in Single-Electron Tunneling Devices with Time-Dependent Density-Functional Theory

    Science.gov (United States)

    Dittmann, Niklas; Splettstoesser, Janine; Helbig, Nicole

    2018-04-01

    We simulate the dynamics of a single-electron source, modeled as a quantum dot with on-site Coulomb interaction and tunnel coupling to an adjacent lead in time-dependent density-functional theory. Based on this system, we develop a time-nonlocal exchange-correlation potential by exploiting analogies with quantum-transport theory. The time nonlocality manifests itself in a dynamical potential step. We explicitly link the time evolution of the dynamical step to physical relaxation timescales of the electron dynamics. Finally, we discuss prospects for simulations of larger mesoscopic systems.

  10. Spatially coupled low-density parity-check error correction for holographic data storage

    Science.gov (United States)

    Ishii, Norihiko; Katano, Yutaro; Muroi, Tetsuhiko; Kinoshita, Nobuhiro

    2017-09-01

    The spatially coupled low-density parity-check (SC-LDPC) was considered for holographic data storage. The superiority of SC-LDPC was studied by simulation. The simulations show that the performance of SC-LDPC depends on the lifting number, and when the lifting number is over 100, SC-LDPC shows better error correctability compared with irregular LDPC. SC-LDPC is applied to the 5:9 modulation code, which is one of the differential codes. The error-free point is near 2.8 dB and over 10-1 can be corrected in simulation. From these simulation results, this error correction code can be applied to actual holographic data storage test equipment. Results showed that 8 × 10-2 can be corrected, furthermore it works effectively and shows good error correctability.

  11. Equilibrium finite-frequency noise of an interacting mesoscopic capacitor studied in time-dependent density functional theory

    Science.gov (United States)

    Dittmann, Niklas; Splettstoesser, Janine; Helbig, Nicole

    2018-03-01

    We calculate the frequency-dependent equilibrium noise of a mesoscopic capacitor in time-dependent density functional theory (TDDFT). The capacitor is modeled as a single-level quantum dot with on-site Coulomb interaction and tunnel coupling to a nearby reservoir. The noise spectra are derived from linear-response conductances via the fluctuation-dissipation theorem. Thereby, we analyze the performance of a recently derived exchange-correlation potential with time-nonlocal density dependence in the finite-frequency linear-response regime. We compare our TDDFT noise spectra with real-time perturbation theory and find excellent agreement for noise frequencies below the reservoir temperature.

  12. 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.

  13. Electron and Negative Ion Densities in C2F6 and CHF3 Containing Inductively Coupled Discharges

    International Nuclear Information System (INIS)

    HEBNER, GREGORY A.; MILLER, PAUL A.

    1999-01-01

    Electron and negative ion densities have been measured in inductively coupled discharges containing C 2 F 6 and CHF 3 . Line integrated electron density was determined using a microwave interferometer, negative ion densities were inferred using laser photodetachment spectroscopy, and electron temperature was determined using a Langmuir probe. For the range of induction powers, pressures and bias power investigated, the electron density peaked at 9 x 10 12 cm -2 (line-integrated) or approximately 9 x 10 11 cm -3 . The negative ion density peaked at approximately 1.3 x 10 11 cm -3 . A maximum in the negative ion density as a function of induction coil power was observed. The maximum is attributed to a power dependent change in the density of one or more of the potential negative ion precursor species since the electron temperature did not depend strongly on power. The variation of photodetachment with laser wavelength indicated that the dominant negative ion was F - . Measurement of the decay of the negative ion density in the afterglow of a pulse modulated discharge was used to determine the ion-ion recombination rate for CF 4 , C 2 F 6 and CHF 3 discharges

  14. Sleep-dependent directional coupling between human neocortex and hippocampus.

    Science.gov (United States)

    Wagner, Tobias; Axmacher, Nikolai; Lehnertz, Klaus; Elger, Christian E; Fell, Jürgen

    2010-02-01

    Complex interactions between neocortex and hippocampus are the neural basis of memory formation. Two-step theories of memory formation suggest that initial encoding of novel information depends on the induction of rapid plasticity within the hippocampus, and is followed by a second sleep-dependent step of memory consolidation. These theories predict information flow from the neocortex into the hippocampus during waking state and in the reverse direction during sleep. However, experimental evidence that interactions between hippocampus and neocortex have a predominant direction which reverses during sleep rely on cross-correlation analysis of data from animal experiments and yielded inconsistent results. Here, we investigated directional coupling in intracranial EEG data from human subjects using a phase-modeling approach which is well suited to reveal functional interdependencies in oscillatory data. In general, we observed that the anterior hippocampus predominantly drives nearby and remote brain regions. Surprisingly, however, the influence of neocortical regions on the hippocampus significantly increased during sleep as compared to waking state. These results question the standard model of hippocampal-neocortical interactions and suggest that sleep-dependent consolidation is accomplished by an active retrieval of hippocampal information by the neocortex. Copyright 2009 Elsevier Srl. All rights reserved.

  15. The coupled response to slope-dependent basal melting

    Science.gov (United States)

    Little, C. M.; Goldberg, D. N.; Sergienko, O. V.; Gnanadesikan, A.

    2009-12-01

    Ice shelf basal melting is likely to be strongly controlled by basal slope. If ice shelves steepen in response to intensified melting, it suggests instability in the coupled ice-ocean system. The dynamic response of ice shelves governs what stable morphologies are possible, and thus the influence of melting on buttressing and grounding line migration. Simulations performed using a 3-D ocean model indicate that a simple form of slope-dependent melting is robust under more complex oceanographic conditions. Here we utilize this parameterization to investigate the shape and grounding line evolution of ice shelves, using a shallow-shelf approximation-based model that includes lateral drag. The distribution of melting substantially affects the shape and aspect ratio of unbuttressed ice shelves. Slope-dependent melting thins the ice shelf near the grounding line, reducing velocities throughout the shelf. Sharp ice thickness gradients evolve at high melting rates, yet grounding lines remain static. In foredeepened, buttressed ice shelves, changes in grounding line flux allow two additional options: stable or unstable retreat. Under some conditions, slope-dependent melting results in stable configurations even at high melt rates.

  16. 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)

  17. Continuum level density of a coupled-channel system in the complex scaling method

    International Nuclear Information System (INIS)

    Suzuki, Ryusuke; Kato, Kiyoshi; Kruppa, Andras; Giraud, Bertrand G.

    2008-01-01

    We study the continuum level density (CLD) in the formalism of the complex scaling method (CSM) for coupled-channel systems. We apply the formalism to the 4 He=[ 3 H+p]+[ 3 He+n] coupled-channel cluster model where there are resonances at low energy. Numerical calculations of the CLD in the CSM with a finite number of L 2 basis functions are consistent with the exact result calculated from the S-matrix by solving coupled-channel equations. We also study channel densities. In this framework, the extended completeness relation (ECR) plays an important role. (author)

  18. A Method to Construct Plasma with Nonlinear Density Enhancement Effect in Multiple Internal Inductively Coupled Plasmas

    International Nuclear Information System (INIS)

    Chen Zhipeng; Li Hong; Liu Qiuyan; Luo Chen; Xie Jinlin; Liu Wandong

    2011-01-01

    A method is proposed to built up plasma based on a nonlinear enhancement phenomenon of plasma density with discharge by multiple internal antennas simultaneously. It turns out that the plasma density under multiple sources is higher than the linear summation of the density under each source. This effect is helpful to reduce the fast exponential decay of plasma density in single internal inductively coupled plasma source and generating a larger-area plasma with multiple internal inductively coupled plasma sources. After a careful study on the balance between the enhancement and the decay of plasma density in experiments, a plasma is built up by four sources, which proves the feasibility of this method. According to the method, more sources and more intensive enhancement effect can be employed to further build up a high-density, large-area plasma for different applications. (low temperature plasma)

  19. Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies.

    Science.gov (United States)

    Yang, Yang; Culpitt, Tanner; Hammes-Schiffer, Sharon

    2018-04-05

    The quantum mechanical treatment of both electrons and protons in the calculation of excited state properties is critical for describing nonadiabatic processes such as photoinduced proton-coupled electron transfer. Multicomponent density functional theory enables the consistent quantum mechanical treatment of more than one type of particle and has been implemented previously for studying ground state molecular properties within the nuclear-electronic orbital (NEO) framework, where all electrons and specified protons are treated quantum mechanically. To enable the study of excited state molecular properties, herein the linear response multicomponent time-dependent density functional theory (TDDFT) is derived and implemented within the NEO framework. Initial applications to FHF - and HCN illustrate that NEO-TDDFT provides accurate proton and electron excitation energies within a single calculation. As its computational cost is similar to that of conventional electronic TDDFT, the NEO-TDDFT approach is promising for diverse applications, particularly nonadiabatic proton transfer reactions, which may exhibit mixed electron-proton vibronic excitations.

  20. Relativistic mean-field approximation with density-dependent screening meson masses in nuclear matter

    International Nuclear Information System (INIS)

    Sun, Baoxi; Lu, Xiaofu; Shen, Pengnian; Zhao, Enguang

    2003-01-01

    The Debye screening masses of the σ, ω and neutral ρ mesons and the photon are calculated in the relativistic mean-field approximation. As the density of the nucleon increases, all the screening masses of mesons increase. A different result with Brown–Rho scaling is shown, which implies a reduction in the mass of all the mesons in the nuclear matter, except the pion. Replacing the masses of the mesons with their corresponding screening masses in the Walecka-1 model, five saturation properties of the nuclear matter are fixed reasonably, and then a density-dependent relativistic mean-field model is proposed without introducing the nonlinear self-coupling terms of mesons. (author)

  1. Time dependent solitons of noncommutative Chern-Simons theory coupled to scalar fields

    Science.gov (United States)

    Hadasz, Leszek; Lindström, Ulf; Roček, Martin; von Unge, Rikard

    2004-05-01

    We study one- and two-soliton solutions of noncommutative Chern-Simons theory coupled to a nonrelativistic or a relativistic scalar field. In the nonrelativistic case, we find a tower of new stationary time-dependent solutions, all with the same charge density, but with increasing energies. The dynamics of these solitons cannot be studied using traditional moduli space techniques, but we do find a nontrivial symplectic form on the phase space indicating that the moduli space is not flat. In the relativistic case we find the metric on the two soliton moduli space.

  2. Time dependent solitons of noncommutative Chern-Simons theory coupled to scalar fields

    International Nuclear Information System (INIS)

    Hadasz, Leszek; Lindstroem, Ulf; Rocek, Martin; Unge, Rikard von

    2004-01-01

    We study one- and two-soliton solutions of noncommutative Chern-Simons theory coupled to a nonrelativistic or a relativistic scalar field. In the nonrelativistic case, we find a tower of new stationary time-dependent solutions, all with the same charge density, but with increasing energies. The dynamics of these solitons cannot be studied using traditional moduli space techniques, but we do find a nontrivial symplectic form on the phase space indicating that the moduli space is not flat. In the relativistic case we find the metric on the two soliton moduli space

  3. Refitting density dependent relativistic model parameters including Center-of-Mass corrections

    International Nuclear Information System (INIS)

    Avancini, Sidney S.; Marinelli, Jose R.; Carlson, Brett Vern

    2011-01-01

    Full text: Relativistic mean field models have become a standard approach for precise nuclear structure calculations. After the seminal work of Serot and Walecka, which introduced a model Lagrangian density where the nucleons interact through the exchange of scalar and vector mesons, several models were obtained through its generalization, including other meson degrees of freedom, non-linear meson interactions, meson-meson interactions, etc. More recently density dependent coupling constants were incorporated into the Walecka-like models, which are then extensively used. In particular, for these models a connection with the density functional theory can be established. Due to the inherent difficulties presented by field theoretical models, only the mean field approximation is used for the solution of these models. In order to calculate finite nuclei properties in the mean field approximation, a reference set has to be fixed and therefore the translational symmetry is violated. It is well known that in such case spurious effects due to the center-of-mass (COM) motion are present, which are more pronounced for light nuclei. In a previous work we have proposed a technique based on the Pierls-Yoccoz projection operator applied to the mean-field relativistic solution, in order to project out spurious COM contributions. In this work we obtain a new fitting for the density dependent parameters of a density dependent hadronic model, taking into account the COM corrections. Our fitting is obtained taking into account the charge radii and binding energies for He 4 , O 16 , Ca 40 , Ca 48 , Ni 56 , Ni 68 , Sn 100 , Sn 132 and Pb 208 . We show that the nuclear observables calculated using our fit are of a quality comparable to others that can be found in the literature, with the advantage that now a translational invariant many-body wave function is at our disposal. (author)

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

    Indian Academy of Sciences (India)

    WINTEC

    density functional theory; quantum fluid dynamics. 1. Introduction ... dynamics of strongly non-linear interaction of atoms with intense ... theory and quantum fluid dynamics in real space. .... clear evidence of bond softening since density in the.

  5. Experimental evidence for density-dependent reproduction in a cooperatively breeding passerine

    NARCIS (Netherlands)

    Brouwer, Lyanne; Tinbergen, Joost M.; Both, Christiaan; Bristol, Rachel; Richardson, David S.; Komdeur, Jan; Sauer, J.R.

    Temporal variation in survival, fecundity, and dispersal rates is associated with density-dependent and density-independent processes. Stable natural populations are expected to be regulated by density-dependent factors. However, detecting this by investigating natural variation in density is

  6. Multiscale time-dependent density functional theory: Demonstration for plasmons.

    Science.gov (United States)

    Jiang, Jiajian; Abi Mansour, Andrew; Ortoleva, Peter J

    2017-08-07

    Plasmon properties are of significant interest in pure and applied nanoscience. While time-dependent density functional theory (TDDFT) can be used to study plasmons, it becomes impractical for elucidating the effect of size, geometric arrangement, and dimensionality in complex nanosystems. In this study, a new multiscale formalism that addresses this challenge is proposed. This formalism is based on Trotter factorization and the explicit introduction of a coarse-grained (CG) structure function constructed as the Weierstrass transform of the electron wavefunction. This CG structure function is shown to vary on a time scale much longer than that of the latter. A multiscale propagator that coevolves both the CG structure function and the electron wavefunction is shown to bring substantial efficiency over classical propagators used in TDDFT. This efficiency follows from the enhanced numerical stability of the multiscale method and the consequence of larger time steps that can be used in a discrete time evolution. The multiscale algorithm is demonstrated for plasmons in a group of interacting sodium nanoparticles (15-240 atoms), and it achieves improved efficiency over TDDFT without significant loss of accuracy or space-time resolution.

  7. Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations.

    Science.gov (United States)

    Lutnaes, Ola B; Teale, Andrew M; Helgaker, Trygve; Tozer, David J; Ruud, Kenneth; Gauss, Jürgen

    2009-10-14

    An accurate set of benchmark rotational g tensors and magnetizabilities are calculated using coupled-cluster singles-doubles (CCSD) theory and coupled-cluster single-doubles-perturbative-triples [CCSD(T)] theory, in a variety of basis sets consisting of (rotational) London atomic orbitals. The accuracy of the results obtained is established for the rotational g tensors by careful comparison with experimental data, taking into account zero-point vibrational corrections. After an analysis of the basis sets employed, extrapolation techniques are used to provide estimates of the basis-set-limit quantities, thereby establishing an accurate benchmark data set. The utility of the data set is demonstrated by examining a wide variety of density functionals for the calculation of these properties. None of the density-functional methods are competitive with the CCSD or CCSD(T) methods. The need for a careful consideration of vibrational effects is clearly illustrated. Finally, the pure coupled-cluster results are compared with the results of density-functional calculations constrained to give the same electronic density. The importance of current dependence in exchange-correlation functionals is discussed in light of this comparison.

  8. Calculation of nuclear spin-spin coupling constants using frozen density embedding

    Energy Technology Data Exchange (ETDEWEB)

    Götz, Andreas W., E-mail: agoetz@sdsc.edu [San Diego Supercomputer Center, University of California San Diego, 9500 Gilman Dr MC 0505, La Jolla, California 92093-0505 (United States); Autschbach, Jochen [Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000 (United States); Visscher, Lucas, E-mail: visscher@chem.vu.nl [Amsterdam Center for Multiscale Modeling (ACMM), VU University Amsterdam, Theoretical Chemistry, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands)

    2014-03-14

    We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects in the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between {sup 199}Hg and {sup 13}C upon coordination of dimethylsulfoxide solvent molecules.

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

    Indian Academy of Sciences (India)

    Effects of density and kinship on growth and metamorphosis in tadpoles of Rana temporalis were studied in a 2 × 4 factorial experiment. Fifteen egg masses were collected from streams in the Western Ghat region of south India. The tadpoles were raised as siblings or in groups of non-siblings at increasing density levels, viz ...

  10. FDTD based transition time dependent crosstalk analysis for coupled RLC interconnects

    International Nuclear Information System (INIS)

    Sharma, Devendra Kumar; Kaushik, Brajesh Kumar; Sharma, R. K.

    2014-01-01

    The performance of high density chips operating in the GHz range is mostly affected by on-chip interconnects. The interconnect delay depends on many factors, a few of them are inputs toggling patterns, line and coupling parasitics, input rise/fall time and source/load characteristics. The transition time of the input is of prime importance in high speed circuits. This paper addresses the FDTD based analysis of transition time effects on functional and dynamic crosstalk. The analysis is carried out for equal and unequal transition times of coupled inputs. The analysis of the effects of unequal rise time is equally important because practically, it is quite common to have mismatching in the rise time of the signals transmitting through different length wires. To demonstrate the effects, two distributed RLC lines coupled inductively and capacitively are taken into consideration. The FDTD technique is used because it gives accurate results and carries time domain analysis of coupled lines. The number of lumps in SPICE simulations is considered the same as those of spatial segments. To validate the FDTD computed results, SPICE simulations are run and results are compared. A good agreement of the computed results has been observed with respect to SPICE simulated results. An average error of less than 3.2% is observed in the computation of the performance parameters using the proposed method. (semiconductor integrated circuits)

  11. Interpretation of heat and density pulse measurements in JET in terms of coupled transport

    International Nuclear Information System (INIS)

    Haas, J.C.M. de; O'Rourke, J.; Sips, A.C.C.; Lopes Cardozo, N.J.

    1990-01-01

    The perturbations of electron density and temperature profiles in a tokamak following a sawtooth collapse are considered. An analytic model for the interpretation of such perturbations is presented. It is shown that the perturbation can be decomposed into two contributions, which are eigenmodes of the linearised coupled diffusion equations for particle and energy. The approximations made in the analytical treatment are checked using computer simulations. Measurements of heat and density pulses in Joint European Torus are used to illustrate the power of the new approach. It is shown that using the coupled equations, an improved description of the heat and density pulses is obtained. The analysis yields the four diffusion coefficients in the linearised transport matrix. The non-zero off-diagonal elements explain certain salient features of the measurements, notably a marked decrease of the local density which occurs during the maximum of the temperature pulse. (author)

  12. Diameter dependent failure current density of gold nanowires

    International Nuclear Information System (INIS)

    Karim, S; Maaz, K; Ali, G; Ensinger, W

    2009-01-01

    Failure current density of single gold nanowires is investigated in this paper. Single wires with diameters ranging from 80 to 720 nm and length 30 μm were electrochemically deposited in ion track-etched single-pore polycarbonate membranes. The maximum current density was investigated while keeping the wires embedded in the polymer matrix and ramping up the current until failure occurred. The current density is found to increase with diminishing diameter and the wires with a diameter of 80 nm withstand 1.2 x 10 12 A m -2 before undergoing failure. Possible reasons for these results are discussed in this paper.

  13. Density matrix-based time-dependent configuration interaction approach to ultrafast spin-flip dynamics

    Science.gov (United States)

    Wang, Huihui; Bokarev, Sergey I.; Aziz, Saadullah G.; Kühn, Oliver

    2017-08-01

    Recent developments in attosecond spectroscopy yield access to the correlated motion of electrons on their intrinsic timescales. Spin-flip dynamics is usually considered in the context of valence electronic states, where spin-orbit coupling is weak and processes related to the electron spin are usually driven by nuclear motion. However, for core-excited states, where the core-hole has a nonzero angular momentum, spin-orbit coupling is strong enough to drive spin-flips on a much shorter timescale. Using density matrix-based time-dependent restricted active space configuration interaction including spin-orbit coupling, we address an unprecedentedly short spin-crossover for the example of L-edge (2p→3d) excited states of a prototypical Fe(II) complex. This process occurs on a timescale, which is faster than that of Auger decay (∼4 fs) treated here explicitly. Modest variations of carrier frequency and pulse duration can lead to substantial changes in the spin-state yield, suggesting its control by soft X-ray light.

  14. Density dependence of stopping cross sections measured in liquid ethane

    International Nuclear Information System (INIS)

    Both, G.; Krotz, R.; Lohmer, K.; Neuwirth, W.

    1983-01-01

    Electronic stopping cross sections for 7 Li projectiles (840--175 keV) have been measured with the inverted Doppler-shift attenuation method in liquid ethane (C 2 H 6 ) at two different densities. The density of the target has been varied by changing the temperature, and measurements have been performed at 0.525 g/cm 3 (199 K) and 0.362 g/cm 3 (287 K). At the higher density the stopping cross section is about 2% smaller. This result agrees with a calculation of the stopping cross section of liquid ethane, applying Lindhard's theory in the local-density approximation using a simple model of the liquid. It is also in agreement with various observations of the so-called physical-state effect, which show that the stopping cross section of the same substance is smaller in a condensed phase than in the gaseous one

  15. Density-dependent phonoriton states in highly excited semiconductors

    International Nuclear Information System (INIS)

    Nguyen Hong Quang; Nguyen Minh Khue; Nguyen Que Huong

    1995-09-01

    The dynamical aspects of the phonoriton state in highly-photoexcited semiconductors is studied theoretically. The effect of the exciton-exciton interaction and nonbosonic character of high-density excitons are taken into account. Using Green's function method and within the Random Phase Approximation it is shown that the phonoriton dispersion and damping are very sensitive to the exciton density, characterizing the excitation degree of semiconductors. (author). 18 refs, 3 figs

  16. 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...

  17. A density functional theory study of the magnetic exchange coupling in dinuclear manganese(II) inverse crown structures.

    Science.gov (United States)

    Vélez, Ederley; Alberola, Antonio; Polo, Víctor

    2009-12-17

    The magnetic exchange coupling constants between two Mn(II) centers for a set of five inverse crown structures have been investigated by means of a methodology based on broken-symmetry unrestricted density functional theory. These novel and highly unstable compounds present superexchange interactions between two Mn centers, each one with S = 5/2 through anionic "guests" such as oxygen, benzene, or hydrides or through the cationic ring formed by amide ligands and alkali metals (Na, Li). Magnetic exchange couplings calculated at B3LYP/6-31G(d,p) level yield strong antiferromagnetic couplings for compounds linked via an oxygen atom or hydride and very small antiferromagnetic couplings for those linked via a benzene molecule, deprotonated in either 1,4- or 1,3- positions. Analysis of the magnetic orbitals and spin polarization maps provide an understanding of the exchange mechanism between the Mn centers. The dependence of J with respect to 10 different density functional theory potentials employed and the basis set has been analyzed.

  18. Simulation of a coupled dynamic system of temperature and density in a fusion plasma

    International Nuclear Information System (INIS)

    Le Roux, M.N.; Weiland, J.; Wilhelmsson, H.

    1992-01-01

    Simulation studies of a coupled system of equations for the evolution of temperature and density have been performed. The results are presented in graphs displaying the evolution in time of the temperature and density profiles, as well as in phase-plane plots, relating the central values of temperature and density. Particular emphasis is devoted to the particle and heat pinch effects, which tend to counter-balance the ordinary diffusion, and to co-operate with the alpha particle heating in sustaining plasma equilibrium. Oscillatory approaches to equilibria are recorded. 28 refs., 20 figs

  19. 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.)

  20. Non-integrable dynamics of matter-wave solitons in a density-dependent gauge theory

    Science.gov (United States)

    Dingwall, R. J.; Edmonds, M. J.; Helm, J. L.; Malomed, B. A.; Öhberg, P.

    2018-04-01

    We study interactions between bright matter-wave solitons which acquire chiral transport dynamics due to an optically-induced density-dependent gauge potential. Through numerical simulations, we find that the collision dynamics feature several non-integrable phenomena, from inelastic collisions including population transfer and radiation losses to the formation of short-lived bound states and soliton fission. An effective quasi-particle model for the interaction between the solitons is derived by means of a variational approximation, which demonstrates that the inelastic nature of the collision arises from a coupling of the gauge field to velocities of the solitons. In addition, we derive a set of interaction potentials which show that the influence of the gauge field appears as a short-range potential, that can give rise to both attractive and repulsive interactions.

  1. Chemical modeling of a high-density inductively-coupled plasma reactor containing silane

    NARCIS (Netherlands)

    Kovalgin, Alexeij Y.; Boogaard, A.; Brunets, I.; Holleman, J.; Schmitz, Jurriaan

    We carried out the modeling of chemical reactions in a silane-containing remote Inductively Coupled Plasma Enhanced Chemical Vapor Deposition (ICPECVD) system, intended for deposition of silicon, silicon oxide, and silicon nitride layers. The required electron densities and Electron Energy

  2. Covalent Coupling of Nanoparticles with Low-Density Functional Ligands to Surfaces via Click Chemistry

    NARCIS (Netherlands)

    Rianasari, I.; de Jong, Machiel Pieter; Huskens, Jurriaan; van der Wiel, Wilfred Gerard

    2013-01-01

    We demonstrate the application of the 1,3-dipolar cycloaddition (“click‿ reaction) to couple gold nanoparticles (Au NPs) functionalized with low densities of functional ligands. The ligand coverage on the citrate-stabilized Au NPs was adjusted by the ligand:Au surface atom ratio, while maintaining

  3. Exchange coupling interactions in a Fe6 complex: A theoretical study using density functional theory

    International Nuclear Information System (INIS)

    Cauchy, Thomas; Ruiz, Eliseo; Alvarez, Santiago

    2006-01-01

    Theoretical methods based on density functional theory have been employed to analyze the exchange interactions in an Fe 6 complex. The calculated exchange coupling constants are consistent with an S=5 ground state and agree well with those reported previously for other Fe III polynuclear complexes. Ferromagnetic interactions may appear through exchange pathways formed by two bridging hydroxo or oxo ligands

  4. 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...

  5. Density dependence, whitebark pine, and vital rates of grizzly bears

    Science.gov (United States)

    van Manen, Frank T.; Haroldson, Mark A.; Bjornlie, Daniel D.; Ebinger, Michael R.; Thompson, Daniel J.; Costello, Cecily M.; White, Gary C.

    2016-01-01

    Understanding factors influencing changes in population trajectory is important for effective wildlife management, particularly for populations of conservation concern. Annual population growth of the grizzly bear (Ursus arctos) population in the Greater Yellowstone Ecosystem, USA has slowed from 4.2–7.6% during 1983–2001 to 0.3–2.2% during 2002–2011. Substantial changes in availability of a key food source and bear population density have occurred. Whitebark pine (Pinus albicaulis), the seeds of which are a valuable but variable fall food for grizzly bears, has experienced substantial mortality primarily due to a mountain pine beetle (Dendroctonus ponderosae) outbreak that started in the early 2000s. Positive growth rates of grizzly bears have resulted in populations reaching high densities in some areas and have contributed to continued range expansion. We tested research hypotheses to examine if changes in vital rates detected during the past decade were more associated with whitebark pine decline or, alternatively, increasing grizzly bear density. We focused our assessment on known-fate data to estimate survival of cubs-of-the-year (cubs), yearlings, and independent bears (≥2 yrs), and reproductive transition of females from having no offspring to having cubs. We used spatially and temporally explicit indices for grizzly bear density and whitebark pine mortality as individual covariates. Models indicated moderate support for an increase in survival of independent male bears over 1983–2012, whereas independent female survival did not change. Cub survival, yearling survival, and reproductive transition from no offspring to cubs all changed during the 30-year study period, with lower rates evident during the last 10–15 years. Cub survival and reproductive transition were negatively associated with an index of grizzly bear density, indicating greater declines where bear densities were higher. Our analyses did not support a similar relationship for the

  6. 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.)

  7. Relation between the CF2 radical and plasma density measured using LIF and cutoff probe in a CF4 inductively coupled plasma

    International Nuclear Information System (INIS)

    Kim, Jung-Hyung; Shin, Yong-Hyeon; Chung, Kwang-Hwa; Yoo, Yong-Shim

    2004-01-01

    The behavior of the CF 2 radical was studied in a CF 4 inductively coupled plasma. The CF 2 radical was measured using a laser-induced fluorescence method. Absolute electron density was measured using a cutoff probe and the electron temperature was measured using a double probe to study the relationship between these electron properties and the CF 2 radical. To examine the relationship between them, the CF 2 radical and electron density were measured as a function of the rf power, which is a major external parameter influencing the electron density. As the rf power was increased, the CF 2 radical density increased in the range of low electron density, and then decreased beyond a critical electron density. The dependence of the CF 2 radical density on the electron density was theoretically analyzed with rate equations. The theoretical result was in good agreement with experiment

  8. Density-dependent vulnerability of forest ecosystems to drought

    Science.gov (United States)

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

    2017-01-01

    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...

  9. Charge dependence of the pion-nucleon coupling constant

    Directory of Open Access Journals (Sweden)

    V. A. Babenko

    2015-07-01

    Full Text Available On the basis of the Yukawa potential we study the pion-nucleon coupling constants for the neutral and charged pions assuming that nuclear forces at low energies are mainly determined by the exchange of virtual pions. We obtain the charged pseudovector pion-nucleon coupling constant f2π± = 0.0804(7 by making the use of experimental low-energy scattering parameters for the singlet pp- and np-scattering, and also by use of the neutral pseudovector pion-nucleon coupling constant f2π0 = 0.0749(7. Corresponding value of the charged pseudoscalar pion-nucleon coupling constant g2π0 / 4π = 14.55(13 is also determined. This calculated value of the charged pseudoscalar pion-nucleon coupling constant is in fully agreement with the experimental constant g2π0 / 4π = 14.52(26 obtained by the Uppsala Neutron Research Group. Our results show considerable charge splitting of the pion-nucleon coupling constant.

  10. Communication: Biological applications of coupled-cluster frozen-density embedding

    Science.gov (United States)

    Heuser, Johannes; Höfener, Sebastian

    2018-04-01

    We report the implementation of the Laplace-transform scaled opposite-spin (LT-SOS) resolution-of-the-identity second-order approximate coupled-cluster singles and doubles (RICC2) combined with frozen-density embedding for excitation energies and molecular properties. In the present work, we furthermore employ the Hartree-Fock density for the interaction energy leading to a simplified Lagrangian which is linear in the Lagrangian multipliers. This approximation has the key advantage of a decoupling of the coupled-cluster amplitude and multipliers, leading also to a significant reduction in computation time. Using the new simplified Lagrangian in combination with efficient wavefunction models such as RICC2 or LT-SOS-RICC2 and density-functional theory (DFT) for the environment molecules (CC2-in-DFT) enables the efficient study of biological applications such as the rhodopsin and visual cone pigments using ab initio methods as routine applications.

  11. Strongly coupled single-phase flow problems: Effects of density variation, hydrodynamic dispersion, and first order decay

    Energy Technology Data Exchange (ETDEWEB)

    Oldenburg, C.M.; Pruess, K. [Lawrence Berkeley Laboratory, Berkeley, CA (United States)

    1995-03-01

    We have developed TOUGH2 modules for strongly coupled flow and transport that include full hydrodynamic dispersion. T2DM models tow-dimensional flow and transport in systems with variable salinity, while T32DMR includes radionuclide transport with first-order decay of a parent-daughter chain of radionuclide components in variable salinity systems. T2DM has been applied to a variety of coupled flow problems including the pure solutal convection problem of Elder and the mixed free and forced convection salt-dome flow problem. In the Elder and salt-dome flow problems, density changes of up to 20% caused by brine concentration variations lead to strong coupling between the velocity and brine concentration fields. T2DM efficiently calculates flow and transport for these problems. We have applied T2DMR to the dispersive transport and decay of radionuclide tracers in flow fields with permeability heterogeneities and recirculating flows. Coupling in these problems occurs by velocity-dependent hydrodynamic dispersion. Our results show that the maximum daughter species concentration may occur fully within a recirculating or low-velocity region. In all of the problems, we observe very efficient handling of the strongly coupled flow and transport processes.

  12. Density functional theory study of inter-layer coupling in bulk tin selenide

    Science.gov (United States)

    Song, Hong-Yue; Lü, Jing-Tao

    2018-03-01

    We study the inter-layer coupling in bulk tin selenide (SnSe) through density functional theory based calculations. Different approximations for the exchange-correlation functionals and the van der Waals interaction are employed. By performing comparison with graphite, MoS2 and black phosphorus, we analyze the inter-layer coupling from different points of view, including the binding energy, the low frequency inter-layer optical phonons, and the inter-layer charge transfer. We find that, there is a strong charge transfer between layers of SnSe, resulting in the strongest inter-layer coupling. Moreover, the charge transfer renders the inter-layer coupling in SnSe not of van der Waals type. Mechanical exfoliation has been used to fabricate mono- or few-layer graphene, MoS2 and black phosphorus. But, our results show that it may be difficult to apply similar technique to SnSe.

  13. Density dependence of the diffusion coefficient of alkali metals

    International Nuclear Information System (INIS)

    Adebayo, G.A.; Anusionwu, B.C.; Njah, A.N.; Mathew, B.; Fabamise, O.A.T.

    2004-06-01

    The effect of density on transport coefficients of liquid Li, Na and K at high temperatures using the method of Molecular Dynamics simulation has been studied. Simulation of these liquid alkali metals were carried out with 800 particles in simulation boxes with periodic boundary conditions imposed. In order to test the reliability of the interatomic potential used in the calculations, experimental data on the structural properties were compared with calculated results. The calculations showed a linear relationship between the density and the diffusion coefficient in all the systems investigated except in lithium, where, due to the small size of the atom, standard molecular dynamics simulation method may not be appropriate for calculating the properties of interest. (author)

  14. Testing feasibility of scalar-tensor gravity by scale dependent mass and coupling to matter

    International Nuclear Information System (INIS)

    Mota, D. F.; Salzano, V.; Capozziello, S.

    2011-01-01

    We investigate whether there is any cosmological evidence for a scalar field with a mass and coupling to matter which change accordingly to the properties of the astrophysical system it ''lives in,'' without directly focusing on the underlying mechanism that drives the scalar field scale-dependent-properties. We assume a Yukawa type of coupling between the field and matter and also that the scalar-field mass grows with density, in order to overcome all gravity constraints within the Solar System. We analyze three different gravitational systems assumed as ''cosmological indicators'': supernovae type Ia, low surface brightness spiral galaxies and clusters of galaxies. Results show (i) a quite good fit to the rotation curves of low surface brightness galaxies only using visible stellar and gas-mass components is obtained; (ii) a scalar field can fairly well reproduce the matter profile in clusters of galaxies, estimated by x-ray observations and without the need of any additional dark matter; and (iii) there is an intrinsic difficulty in extracting information about the possibility of a scale-dependent massive scalar field (or more generally about a varying gravitational constant) from supernovae type Ia.

  15. A time-dependent neutron transport model and its coupling to thermal-hydraulics

    International Nuclear Information System (INIS)

    Pautz, A.

    2001-01-01

    A new neutron transport code for time-dependent analyses of nuclear systems has been developed. The code system is based on the well-known Discrete Ordinates code DORT, which solves the steady-state neutron/photon transport equation in two dimensions for an arbitrary number of energy groups and the most common regular geometries. For the implementation of time-dependence a fully implicit first-order scheme was employed to minimize errors due to temporal discretization. This requires various modifications to the transport equation as well as the extensive use of elaborated acceleration mechanisms. The convergence criteria for fluxes, fission rates etc. had to be strongly tightened to ensure the reliability of results. To perform coupled analyses, an interface to the GRS system code ATHLET has been developed. The nodal power densities from the neutron transport code are passed to ATHLET to calculate thermal-hydraulic system parameters, e.g. fuel and coolant temperatures. These are in turn used to generate appropriate nuclear cross sections by interpolation of pre-calculated data sets for each time step. Finally, to demonstrate the transient capabilities of the coupled code system, the research reactor FRM-II has been analysed. Several design basis accidents were modelled, like the loss of off site power, loss of secondary heat sink and unintended control rod withdrawal. (author)

  16. 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)

  17. 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

  18. Exponential integrators in time-dependent density-functional calculations

    Science.gov (United States)

    Kidd, Daniel; Covington, Cody; Varga, Kálmán

    2017-12-01

    The integrating factor and exponential time differencing methods are implemented and tested for solving the time-dependent Kohn-Sham equations. Popular time propagation methods used in physics, as well as other robust numerical approaches, are compared to these exponential integrator methods in order to judge the relative merit of the computational schemes. We determine an improvement in accuracy of multiple orders of magnitude when describing dynamics driven primarily by a nonlinear potential. For cases of dynamics driven by a time-dependent external potential, the accuracy of the exponential integrator methods are less enhanced but still match or outperform the best of the conventional methods tested.

  19. Synergy between pair coupled cluster doubles and pair density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Garza, Alejandro J.; Bulik, Ireneusz W. [Department of Chemistry, Rice University, Houston, Texas 77251-1892 (United States); Henderson, Thomas M. [Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, Texas 77251-1892 (United States); Scuseria, Gustavo E. [Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, Texas 77251-1892 (United States); Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia)

    2015-01-28

    Pair coupled cluster doubles (pCCD) has been recently studied as a method capable of accounting for static correlation with low polynomial cost. We present three combinations of pCCD with Kohn–Sham functionals of the density and on-top pair density (the probability of finding two electrons on top of each other) to add dynamic correlation to pCCD without double counting. With a negligible increase in computational cost, these pCCD+DFT blends greatly improve upon pCCD in the description of typical problems where static and dynamic correlations are both important. We argue that—as a black-box method with low scaling, size-extensivity, size-consistency, and a simple quasidiagonal two-particle density matrix—pCCD is an excellent match for pair density functionals in this type of fusion of multireference wavefunctions with DFT.

  20. Trajectory-based nonadiabatic dynamics with time-dependent density functional theory.

    Science.gov (United States)

    Curchod, Basile F E; Rothlisberger, Ursula; Tavernelli, Ivano

    2013-05-10

    Understanding the fate of an electronically excited molecule constitutes an important task for theoretical chemistry, and practical implications range from the interpretation of atto- and femtosecond spectroscopy to the development of light-driven molecular machines, the control of photochemical reactions, and the possibility of capturing sunlight energy. However, many challenging conceptual and technical problems are involved in the description of these phenomena such as 1) the failure of the well-known Born-Oppenheimer approximation; 2) the need for accurate electronic properties such as potential energy surfaces, excited nuclear forces, or nonadiabatic coupling terms; and 3) the necessity of describing the dynamics of the photoexcited nuclear wavepacket. This review provides an overview of the current methods to address points 1) and 3) and shows how time-dependent density functional theory (TDDFT) and its linear-response extension can be used for point 2). First, the derivation of Ehrenfest dynamics and nonadiabatic Bohmian dynamics is discussed and linked to Tully's trajectory surface hopping. Second, the coupling of these trajectory-based nonadiabatic schemes with TDDFT is described in detail with special emphasis on the derivation of the required electronic structure properties. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. 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.

  2. Similarity of dependences of thermal conductivity and density of uranium and tungsten hexafluorides on desublimation conditions

    International Nuclear Information System (INIS)

    Barkov, V.A.

    1989-01-01

    Consideration is given to results of investigations of the dependence of thermal conductivity and density of UF 6 and WF 6 desublimates on volume content of hexafluoride in initial gaseous mixture. Similarity of these dependences, as well as the dependences of thermal conductivity of desublimates on their density was revealed. Generalized expressions, relating thermal conductivity and density of desublimates among each ofter and with volume content of hexafluoride in gaseous mixture were derived. Possibility of applying the generalized relations for calculation of thermal conductivity and density of other compounds of MeF 6 type under prescribed desublimation conclitions is shown. 15 refs.; 6 figs

  3. Effects of Density-Dependent Bag Constant and Strange Star Rotation

    Institute of Scientific and Technical Information of China (English)

    ZHOU Qiao-Er; GUO Hua

    2003-01-01

    With the emphasis on the effects of the density-dependent bag constant and the rotation of strange star the limiting mass of strange star is calculated. The obtained results show that the limiting mass and the corresponding radius of strange star increase as the rotation frequency increases, and tend to be lowered when the density-dependent bag constant is considered.

  4. Control of plasma density distribution via wireless power transfer in an inductively coupled plasma

    International Nuclear Information System (INIS)

    Lee, Hee-Jin; Lee, Hyo-Chang; Kim, Young-Cheol; Chung, Chin-Wook

    2013-01-01

    With an enlargement of the wafer size, development of large-area plasma sources and control of plasma density distribution are required. To control the spatial distribution of the plasma density, wireless power transfer is applied to an inductively coupled plasma for the first time. An inner powered antenna and an outer resonant coil connected to a variable capacitor are placed on the top of the chamber. As the self-resonance frequency ω r of the resonant coil is adjusted, the power transfer rate from the inner powered coil to the outer resonant coil is changed and the dramatic evolution of the plasma density profile is measured. As ω r of the outer resonant coil changes from the non-resonant condition (where ω r is not the driving angular frequency ω rf ) to the resonant condition (where ω r = ω rf ), the plasma density profile evolves from a convex shape with maximal plasma density at the radial center into a concave shape with maximal plasma density in the vicinity of the resonant antenna coil. This result shows that the plasma density distribution can be successfully controlled via wireless resonance power transfer. (fast track communication)

  5. Effective size of density-dependent two-sex populations: the effect of mating systems.

    Science.gov (United States)

    Myhre, A M; Engen, S; SAEther, B-E

    2017-08-01

    Density dependence in vital rates is a key feature affecting temporal fluctuations of natural populations. This has important implications for the rate of random genetic drift. Mating systems also greatly affect effective population sizes, but knowledge of how mating system and density regulation interact to affect random genetic drift is poor. Using theoretical models and simulations, we compare N e in short-lived, density-dependent animal populations with different mating systems. We study the impact of a fluctuating, density-dependent sex ratio and consider both a stable and a fluctuating environment. We find a negative relationship between annual N e /N and adult population size N due to density dependence, suggesting that loss of genetic variation is reduced at small densities. The magnitude of this decrease was affected by mating system and life history. A male-biased, density-dependent sex ratio reduces the rate of genetic drift compared to an equal, density-independent sex ratio, but a stochastic change towards male bias reduces the N e /N ratio. Environmental stochasticity amplifies temporal fluctuations in population size and is thus vital to consider in estimation of effective population sizes over longer time periods. Our results on the reduced loss of genetic variation at small densities, particularly in polygamous populations, indicate that density regulation may facilitate adaptive evolution at small population sizes. © 2017 European Society For Evolutionary Biology. Journal of Evolutionary Biology © 2017 European Society For Evolutionary Biology.

  6. On quantization of systems with couplings depending on time

    International Nuclear Information System (INIS)

    Gadzhiev, S.A.; Dzhafarov, R.K.

    1990-01-01

    Two main moments, on which the Gitman T yutin quantization is based: formal introduction of pulse, conjugated time and postulate of special nonunitary time dependence of the Schroeinger operators, have been interpreted. 4 refs

  7. Maitra-Burke example of initial-state dependence in time-dependent density-functional theory

    International Nuclear Information System (INIS)

    Holas, A.; Balawender, R.

    2002-01-01

    In a recent paper, Maitra and Burke [Phys. Rev. A 63, 042501 (2001); 64, 039901(E) (2001)] have given an interesting and instructive example that illustrates a specific feature of the time-dependent density-functional theory--the dependence of the reconstructed time-dependent potential not only on the electron density, but also on the initial state of the system. However, a concise form of its presentation by these authors is insufficient to reveal all its peculiarities. Our paper represents a very detailed study of this valuable example, intended to facilitate a better understanding and appreciation

  8. Population-Level Density Dependence Influences the Origin and Maintenance of Parental Care.

    Directory of Open Access Journals (Sweden)

    Elijah Reyes

    Full Text Available Parental care is a defining feature of animal breeding systems. We now know that both basic life-history characteristics and ecological factors influence the evolution of care. However, relatively little is known about how these factors interact to influence the origin and maintenance of care. Here, we expand upon previous work and explore the relationship between basic life-history characteristics (stage-specific rates of mortality and maturation and the fitness benefits associated with the origin and the maintenance of parental care for two broad ecological scenarios: the scenario in which egg survival is density dependent and the case in which adult survival is density dependent. Our findings suggest that high offspring need is likely critical in driving the origin, but not the maintenance, of parental care regardless of whether density dependence acts on egg or adult survival. In general, parental care is more likely to result in greater fitness benefits when baseline adult mortality is low if 1 egg survival is density dependent or 2 adult mortality is density dependent and mutant density is relatively high. When density dependence acts on egg mortality, low rates of egg maturation and high egg densities are less likely to lead to strong fitness benefits of care. However, when density dependence acts on adult mortality, high levels of egg maturation and increasing adult densities are less likely to maintain care. Juvenile survival has relatively little, if any, effect on the origin and maintenance of egg-only care. More generally, our results suggest that the evolution of parental care will be influenced by an organism's entire life history characteristics, the stage at which density dependence acts, and whether care is originating or being maintained.

  9. Population-Level Density Dependence Influences the Origin and Maintenance of Parental Care.

    Science.gov (United States)

    Reyes, Elijah; Thrasher, Patsy; Bonsall, Michael B; Klug, Hope

    2016-01-01

    Parental care is a defining feature of animal breeding systems. We now know that both basic life-history characteristics and ecological factors influence the evolution of care. However, relatively little is known about how these factors interact to influence the origin and maintenance of care. Here, we expand upon previous work and explore the relationship between basic life-history characteristics (stage-specific rates of mortality and maturation) and the fitness benefits associated with the origin and the maintenance of parental care for two broad ecological scenarios: the scenario in which egg survival is density dependent and the case in which adult survival is density dependent. Our findings suggest that high offspring need is likely critical in driving the origin, but not the maintenance, of parental care regardless of whether density dependence acts on egg or adult survival. In general, parental care is more likely to result in greater fitness benefits when baseline adult mortality is low if 1) egg survival is density dependent or 2) adult mortality is density dependent and mutant density is relatively high. When density dependence acts on egg mortality, low rates of egg maturation and high egg densities are less likely to lead to strong fitness benefits of care. However, when density dependence acts on adult mortality, high levels of egg maturation and increasing adult densities are less likely to maintain care. Juvenile survival has relatively little, if any, effect on the origin and maintenance of egg-only care. More generally, our results suggest that the evolution of parental care will be influenced by an organism's entire life history characteristics, the stage at which density dependence acts, and whether care is originating or being maintained.

  10. Influence of driving frequency on oxygen atom density in O2 radio frequency capacitively coupled plasma

    International Nuclear Information System (INIS)

    Kitajima, Takeshi; Noro, Kouichi; Nakano, Toshiki; Makabe, Toshiaki

    2004-01-01

    The influence of the driving frequency on the absolute oxygen atom density in an O 2 radio frequency (RF) capacitively coupled plasma (CCP) was investigated using vacuum ultraviolet absorption spectroscopy with pulse modulation of the main plasma. A low-power operation of a compact inductively coupled plasma light source was enabled to avoid the significant measurement errors caused by self-absorption in the light source. The pulse modulation of the main plasma enabled accurate absorption measurement for high plasma density conditions by eliminating background signals due to light emission from the main plasma. As for the effects of the driving frequency, the effect of VHF (100 MHz) drive on oxygen atom production was small because of the modest increase in plasma density of electronegative O 2 in contrast to the significant increase in electron density previously observed for electropositive Ar. The recombination coefficient of oxygen atoms on the electrode surface was obtained from a decay rate in the afterglow by comparison with a diffusion model, and it showed agreement with previously reported values for several electrode materials

  11. Time-dependent density-functional tight-binding method with the third-order expansion of electron density.

    Science.gov (United States)

    Nishimoto, Yoshio

    2015-09-07

    We develop a formalism for the calculation of excitation energies and excited state gradients for the self-consistent-charge density-functional tight-binding method with the third-order contributions of a Taylor series of the density functional theory energy with respect to the fluctuation of electron density (time-dependent density-functional tight-binding (TD-DFTB3)). The formulation of the excitation energy is based on the existing time-dependent density functional theory and the older TD-DFTB2 formulae. The analytical gradient is computed by solving Z-vector equations, and it requires one to calculate the third-order derivative of the total energy with respect to density matrix elements due to the inclusion of the third-order contributions. The comparison of adiabatic excitation energies for selected small and medium-size molecules using the TD-DFTB2 and TD-DFTB3 methods shows that the inclusion of the third-order contributions does not affect excitation energies significantly. A different set of parameters, which are optimized for DFTB3, slightly improves the prediction of adiabatic excitation energies statistically. The application of TD-DFTB for the prediction of absorption and fluorescence energies of cresyl violet demonstrates that TD-DFTB3 reproduced the experimental fluorescence energy quite well.

  12. 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...

  13. EMC3-Eirene simulations of gas puff effects on edge density and ICRF coupling in ASDEX Upgrade

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Wei; Noterdaeme, Jean-Marie [Max Planck Institute for Plasma Physics, Garching (Germany); University of Ghent, Ghent (Belgium); Coster, David; Lunt, Tilmann; Bobkov, Volodymyr; Feng, Yuehe [Max Planck Institute for Plasma Physics, Garching (Germany); Collaboration: ASDEX Upgrade team

    2015-05-01

    Ion cyclotron range of frequency (ICRF) heating relies on the Fast Wave (FW) to transport the power from the edge (the antenna) to the plasma center. Since the FW is evanescent below a critical density (typically in the 10{sup 18} m{sup -3} range), the wave does not propagate in the region where the density is below this value in the very edge of the plasma. The coupling depends strongly on the width of this region. The distance between the ICRF antenna and the FW cut-off layer can be made smaller by increasing the edge density in front of the ICRF antenna. Previous experiments in many tokamaks and preliminary simulation results for AUG and JET with EDGE2D-EIRENE show that the edge density could indeed be increased with gas puffing at the top of the vessel or in the midplane. But the 2D code cannot quantitatively reproduce the experimental results, mainly due to the assumptions of toroidal axisymmetry. EMC3-EIRENE is a 3D Edge Monte Carlo plasma fluid transport code. By including the toroidal nonaxisymmetric plasma facing components and 3D positions of gas valves in the code, the simulations can be made more realistic. We will show first simulation results of the code and a comparison to experiments.

  14. Thermoelectrics in Coulomb-coupled quantum dots: Cotunneling and energy-dependent lead couplings

    DEFF Research Database (Denmark)

    Walldorf, Nicklas; Jauho, Antti-Pekka; Kaasbjerg, Kristen

    2017-01-01

    We study thermoelectric effects in Coulomb-coupled quantum-dot (CCQD) systems beyond lowest-order tunneling processes and the often applied wide-band approximation. To this end, we present a master-equation (ME) approach based on a perturbative T -matrix calculation of the charge and heat tunneli...

  15. Temperature dependence of high field electromechanical coupling in ferroelectric ceramics

    Energy Technology Data Exchange (ETDEWEB)

    Weaver, P M; Cain, M G; Stewart, M, E-mail: paul.weaver@npl.co.u [National Physical Laboratory, Hampton Road, Teddington, Middlesex, TW11 0LW (United Kingdom)

    2010-04-28

    A study of the temperature dependence of the electromechanical response of ferroelectric lead zirconate titanate (PZT) ceramics at high electric fields (up to 1.3 kV mm{sup -1}) is reported. Simultaneous measurements were performed of strain, electric field and polarization to form a complete response map from room temperature up to 200 {sup 0}C. An electrostrictive model is shown to provide an accurate description of the electromechanical response to high levels of induced polarization and electric field. This provides a method for decoupling strain contributions from thermal expansion and polarization changes. Direct measurements of electrostriction and thermal expansion, above and below the Curie temperature, are reported. Electrostriction coefficients are shown to be temperature dependent in these ceramic materials, with different values above and below the Curie temperature.

  16. 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

  17. 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

  18. 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...

  19. Chromophore-Dependent Intramolecular Exciton-Vibrational Coupling in the FMO Complex: Quantification and Importance for Exciton Dynamics.

    Science.gov (United States)

    Padula, Daniele; Lee, Myeong H; Claridge, Kirsten; Troisi, Alessandro

    2017-11-02

    In this paper, we adopt an approach suitable for monitoring the time evolution of the intramolecular contribution to the spectral density of a set of identical chromophores embedded in their respective environments. We apply the proposed method to the Fenna-Matthews-Olson (FMO) complex, with the objective to quantify the differences among site-dependent spectral densities and the impact of such differences on the exciton dynamics of the system. Our approach takes advantage of the vertical gradient approximation to reduce the computational demands of the normal modes analysis. We show that the region of the spectral density that is believed to strongly influence the exciton dynamics changes significantly in the timescale of tens of nanoseconds. We then studied the impact of the intramolecular vibrations on the exciton dynamics by considering a model of FMO in a vibronic basis and neglecting the interaction with the environment to isolate the role of the intramolecular exciton-vibration coupling. In agreement with the assumptions in the literature, we demonstrate that high frequency modes at energy much larger than the excitonic energy splitting have negligible influence on exciton dynamics despite the large exciton-vibration coupling. We also find that the impact of including the site-dependent spectral densities on exciton dynamics is not very significant, indicating that it may be acceptable to apply the same spectral density on all sites. However, care needs to be taken for the description of the exciton-vibrational coupling in the low frequency part of intramolecular modes because exciton dynamics is more susceptible to low frequency modes despite their small Huang-Rhys factors.

  20. Experimental evidence that density dependence strongly influences plant invasions through fragmented landscapes.

    Science.gov (United States)

    Williams, Jennifer L; Levine, Jonathan M

    2018-04-01

    Populations of range expanding species encounter patches of both favorable and unfavorable habitat as they spread across landscapes. Theory shows that increasing patchiness slows the spread of populations modeled with continuously varying population density when dispersal is not influence by the environment or individual behavior. However, as is found in uniformly favorable landscapes, spread remains driven by fecundity and dispersal from low density individuals at the invasion front. In contrast, when modeled populations are composed of discrete individuals, patchiness causes populations to build up to high density before dispersing past unsuitable habitat, introducing an important influence of density dependence on spread velocity. To test the hypothesized interaction between habitat patchiness and density dependence, we simultaneously manipulated these factors in a greenhouse system of annual plants spreading through replicated experimental landscapes. We found that increasing the size of gaps and amplifying the strength of density dependence both slowed spread velocity, but contrary to predictions, the effect of amplified density dependence was similar across all landscape types. Our results demonstrate that the discrete nature of individuals in spreading populations has a strong influence on how both landscape patchiness and density dependence influence spread through demographic and dispersal stochasticity. Both finiteness and landscape structure should be critical components to theoretical predictions of future spread for range expanding native species or invasive species colonizing new habitat. © 2018 by the Ecological Society of America.

  1. Magnetic exchange couplings from constrained density functional theory: an efficient approach utilizing analytic derivatives.

    Science.gov (United States)

    Phillips, Jordan J; Peralta, Juan E

    2011-11-14

    We introduce a method for evaluating magnetic exchange couplings based on the constrained density functional theory (C-DFT) approach of Rudra, Wu, and Van Voorhis [J. Chem. Phys. 124, 024103 (2006)]. Our method shares the same physical principles as C-DFT but makes use of the fact that the electronic energy changes quadratically and bilinearly with respect to the constraints in the range of interest. This allows us to use coupled perturbed Kohn-Sham spin density functional theory to determine approximately the corrections to the energy of the different spin configurations and construct a priori the relevant energy-landscapes obtained by constrained spin density functional theory. We assess this methodology in a set of binuclear transition-metal complexes and show that it reproduces very closely the results of C-DFT. This demonstrates a proof-of-concept for this method as a potential tool for studying a number of other molecular phenomena. Additionally, routes to improving upon the limitations of this method are discussed. © 2011 American Institute of Physics

  2. Temperature dependence of interlayer coupling in perpendicular magnetic tunnel junctions with GdOX barriers

    Science.gov (United States)

    Newhouse-Illige, T.; Xu, Y. H.; Liu, Y. H.; Huang, S.; Kato, H.; Bi, C.; Xu, M.; LeRoy, B. J.; Wang, W. G.

    2018-02-01

    Perpendicular magnetic tunnel junctions with GdOX tunneling barriers have shown a unique voltage controllable interlayer magnetic coupling effect. Here, we investigate the quality of the GdOX barrier and the coupling mechanism in these junctions by examining the temperature dependence of the tunneling magnetoresistance and the interlayer coupling from room temperature down to 11 K. The barrier is shown to be of good quality with the spin independent conductance only contributing a small portion, 14%, to the total room temperature conductance, similar to AlOX and MgO barriers. The interlayer coupling, however, shows an anomalously strong temperature dependence including sign changes below 80 K. This non-trivial temperature dependence is not described by previous models of interlayer coupling and may be due to the large induced magnetic moment of the Gd ions in the barrier.

  3. Unsteady Helical Flows of a Size-Dependent Couple-Stress Fluid

    OpenAIRE

    Rubbab, Qammar; Mirza, Itrat Abbas; Siddique, Imran; Irshad, Saadia

    2017-01-01

    The helical flows of couple-stress fluids in a straight circular cylinder are studied in the framework of the newly developed, fully determinate linear couple-stress theory. The fluid flow is generated by the helical motion of the cylinder with time-dependent velocity. Also, the couple-stress vector is given on the cylindrical surface and the nonslip condition is considered. Using the integral transform method, analytical solutions to the axial velocity, azimuthal velocity, nonsymmetric force...

  4. Low Variance Couplings for Stochastic Models of Intracellular Processes with Time-Dependent Rate Functions.

    Science.gov (United States)

    Anderson, David F; Yuan, Chaojie

    2018-04-18

    A number of coupling strategies are presented for stochastically modeled biochemical processes with time-dependent parameters. In particular, the stacked coupling is introduced and is shown via a number of examples to provide an exceptionally low variance between the generated paths. This coupling will be useful in the numerical computation of parametric sensitivities and the fast estimation of expectations via multilevel Monte Carlo methods. We provide the requisite estimators in both cases.

  5. Nonlocal and Nonadiabatic Effects in the Charge-Density Response of Solids: A Time-Dependent Density-Functional Approach

    Science.gov (United States)

    Panholzer, Martin; Gatti, Matteo; Reining, Lucia

    2018-04-01

    The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the most widely used approaches for the calculation of dielectric functions, which is time-dependent density functional theory (TDDFT) in the adiabatic local density approximation (ALDA). Here, we propose an approximation to the TDDFT exchange-correlation kernel which is nonadiabatic and nonlocal. It is extracted from correlated calculations in the homogeneous electron gas, where we have tabulated it for a wide range of wave vectors and frequencies. A simple mean density approximation allows one to use it in inhomogeneous materials where the density varies on a scale of 1.6 rs or faster. This kernel contains effects that are completely absent in the ALDA; in particular, it correctly describes the double plasmon in the dynamic structure factor of sodium, and it shows the characteristic low-energy peak that appears in systems with low electronic density. It also leads to an overall quantitative improvement of spectra.

  6. Magnetic-Field Dependence of Tunnel Couplings in Carbon Nanotube Quantum Dots

    DEFF Research Database (Denmark)

    Grove-Rasmussen, Kasper; Grap, S.; Paaske, Jens

    2012-01-01

    By means of sequential and cotunneling spectroscopy, we study the tunnel couplings between metallic leads and individual levels in a carbon nanotube quantum dot. The levels are ordered in shells consisting of two doublets with strong- and weak-tunnel couplings, leading to gate-dependent level...

  7. Intraspecific density dependence and a guild of consumers coexisting on one resource.

    Science.gov (United States)

    McPeek, Mark A

    2012-12-01

    The importance of negative intraspecific density dependence to promoting species coexistence in a community is well accepted. However, such mechanisms are typically omitted from more explicit models of community dynamics. Here I analyze a variation of the Rosenzweig-MacArthur consumer-resource model that includes negative intraspecific density dependence for consumers to explore its effect on the coexistence of multiple consumers feeding on a single resource. This analysis demonstrates that a guild of multiple consumers can easily coexist on a single resource if each limits its own abundance to some degree, and stronger intraspecific density dependence permits a wider variety of consumers to coexist. The mechanism permitting multiple consumers to coexist works in a fashion similar to apparent competition or to each consumer having its own specialized predator. These results argue for a more explicit emphasis on how negative intraspecific density dependence is generated and how these mechanisms combine with species interactions to shape overall community structure.

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

    KAUST Repository

    Hilal, Rifaat; Aziz, Saadullah G.; Osman, Osman I.; Bredas, Jean-Luc

    2017-01-01

    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

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

    KAUST Repository

    Mokkath, Junais Habeeb; Schwingenschlö gl, Udo

    2016-01-01

    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

  10. Nonadiabatic dynamics with intersystem crossings: A time-dependent density functional theory implementation

    Energy Technology Data Exchange (ETDEWEB)

    Franco de Carvalho, F. [Centre Européen de Calcul Atomique et Moléculaire, Ecole Polytechnique Fédérale de Lausanne, Lausanne (Switzerland); Tavernelli, I. [IBM Research GmbH, Zurich Research Laboratory, 8803 Ruschlikon (Switzerland)

    2015-12-14

    In this work, we derive a method to perform trajectory-based nonadiabatic dynamics that is able to describe both nonadiabatic transitions and intersystem crossing events (transitions between states of different spin-multiplicity) at the same level of theory, namely, time-dependent density functional theory (TDDFT). To this end, we combined our previously developed TDDFT-based trajectory surface hopping scheme with an accurate and efficient algorithm for the calculation of the spin-orbit coupling (SOC) matrix elements. More specifically, we designed two algorithms for the calculation of intersystem crossing transitions, one based on an extended Tully’s surface hopping scheme including SOC and the second based on a Landau-Zener approximation applied to the spin sector of the electronic Hilbert space. This development allows for the design of an efficient on-the-fly nonadiabatic approach that can handle, on an equal footing, nonadiabatic and intersystem crossing transitions. The method is applied to the study of the photophysics of sulfur dioxide (SO{sub 2}) in gas and liquid phases.

  11. 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.

  12. 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

  13. Magnetic field dependence of the critical current density in YBa2Cu3Ox ceramics

    International Nuclear Information System (INIS)

    Zhukov, A.A.; Moshchalkov, V.V.; Komarkov, D.A.; Shabatin, V.P.; Gordeev, S.N.; Shelomov, D.V.

    1989-01-01

    Three magnetic field ranges corresponding to different critical current density j c behavior have been found out. They correlate with grain magnetization changes. The inverse critical current density is shown to depend linearly on the sample cross-section due to the magnetic field induced by the flowing current

  14. 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...

  15. 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.

  16. 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.

  17. Density dependence, density independence, and recruitment in the American shad (Alosa sapidissima) population of the Connecticut River

    International Nuclear Information System (INIS)

    Leggett, W.C.

    1977-01-01

    The role of density-dependent and density-independent factors in the regulation of the stock-recruitment relationship of the American shad (Alosa sapidissima) population of the Connecticut River was investigated. Significant reductions in egg-to-adult survival and juvenile growth rates occurred in the Holyoke--Turners Falls region in response to increases in the intensity of spawning in this area. For the Connecticut River population as a whole, egg-to-adult survival was estimated to be 0.00056 percent at replacement levels, and 0.00083 percent at the point of maximum population growth. Density-independent factors result in significant annual deviations from recruitment levels predicted by the density-dependent model. Temperature and flow regimes during spawning and early larval development are involved, but they explain only a small portion (less than 16 percent) of the total variation. In spite of an extensive data base, the accuracy of predictions concerning the potential effects of additional mortality to pre-recruit stages is low. The implications of these findings for environmental impact assessment are discussed

  18. Real-time control of ion density and ion energy in chlorine inductively coupled plasma etch processing

    International Nuclear Information System (INIS)

    Chang, C.-H.; Leou, K.-C.; Lin Chaung; Lin, T.-L.; Tseng, C.-W.; Tsai, C.-H.

    2003-01-01

    In this study, we have experimentally demonstrated the real-time closed-loop control of both ion density and ion energy in a chlorine inductively coupled plasma etcher. To measure positive ion density, the trace rare gases-optical emission spectroscopy is used to measure the chlorine positive ion density. An rf voltage probe is adopted to measure the root-mean-square rf voltage on the electrostatic chuck which is linearly dependent on sheath voltage. One actuator is a 13.56 MHz rf generator to drive the inductive coil seated on a ceramic window. The second actuator is also a 13.56 MHz rf generator to power the electrostatic chuck. The closed-loop controller is designed to compensate for process drift, process disturbance, and pilot wafer effect and to minimize steady-state error of plasma parameters. This controller has been used to control the etch process of unpatterned polysilicon. The experimental results showed that the closed-loop control had a better repeatability of plasma parameters compared with open-loop control. The closed-loop control can eliminate the process disturbance resulting from reflected power. In addition, experimental results also demonstrated that closed-loop control has a better reproducibility in etch rate as compared with open-loop control

  19. The effect of time-dependent coupling on non-equilibrium steady states

    DEFF Research Database (Denmark)

    Cornean, Horia; Neidhardt, Hagen; Zagrebnov, Valentin

    Consider (for simplicity) two one-dimensional semi-infinite leads coupled to a quantum well via time dependent point interactions. In the remote past the system is decoupled, and each of its components is at thermal equilibrium. In the remote future the system is fully coupled. We define...... and compute the non equilibrium steady state (NESS) generated by this evolution. We show that when restricted to the subspace of absolute continuity of the fully coupled system, the state does not depend at all on the switching. Moreover, we show that the stationary charge current has the same invariant...

  20. The effect of time-dependent coupling on non-equilibrium steady states

    DEFF Research Database (Denmark)

    Cornean, Horia; Neidhardt, Hagen; Zagrebnov, Valentin A.

    2009-01-01

    Consider (for simplicity) two one-dimensional semi-infinite leads coupled to a quantum well via time dependent point interactions. In the remote past the system is decoupled, and each of its components is at thermal equilibrium. In the remote future the system is fully coupled. We define...... and compute the non equilibrium steady state (NESS) generated by this evolution. We show that when restricted to the subspace of absolute continuity of the fully coupled system, the state does not depend at all on the switching. Moreover, we show that the stationary charge current has the same invariant...

  1. Dependence of EIA spectra on mutual coherence between coupling and probe fields in Cs atomic vapors

    Energy Technology Data Exchange (ETDEWEB)

    Kwon, Mi Rang; Kim, Kyoung Dae; Park, Hyun Deok; Kim, Jung Bog [Korea National University of Education, Chungwon (Korea, Republic of); Moon, Han Seb [Korea Research Institute of the Standards and Science, Taejon (Korea, Republic of)

    2002-03-01

    We observed the dependence of EIA spectra on the mutual coherence between the coupling and the probe fields in the D{sub 2}F{sub 9} = 4 {r_reversible} F{sub e} = 5 transition of Cs vapors at room temperature where the coupling and the probe fields were made from one laser source or two independent laser sources. By using one source having a high mutual coherence, we found EIA spectra linewidths much narrower than 0.1 {gamma} on the weak coupling field and the transparent spectra with linewidths narrower than 1 MHz within subnatural absorption on the strong coupling field. On the other hand, where the two sources which were nearly incoherent with each other were used, the absorption profiles showed the same dependence on the coupling power as the spectra for the one source, but their linewidths were broad, on the order of the natural linewidth.

  2. Color-flavor locked strange quark matter in a mass density-dependent model

    International Nuclear Information System (INIS)

    Chen Yuede; Wen Xinjian

    2007-01-01

    Properties of color-flavor locked (CFL) strange quark matter have been studied in a mass-density-dependent model, and compared with the results in the conventional bag model. In both models, the CFL phase is more stable than the normal nuclear matter for reasonable parameters. However, the lower density behavior of the sound velocity in this model is completely opposite to that in the bag model, which makes the maximum mass of CFL quark stars in the mass-density-dependent model larger than that in the bag model. (authors)

  3. 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

    , but clear examples of both processes acting in the same population are rare(7,8). Key-factor analysis (regression of population changes on possible causal factors) and time-series analysis are often used to investigate the presence of density dependence, but such approaches may be biased and provide...... 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...

  4. 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.

  5. 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

  6. Si-compatible cleaning process for graphene using low-density inductively coupled plasma.

    Science.gov (United States)

    Lim, Yeong-Dae; Lee, Dae-Yeong; Shen, Tian-Zi; Ra, Chang-Ho; Choi, Jae-Young; Yoo, Won Jong

    2012-05-22

    We report a novel cleaning technique for few-layer graphene (FLG) by using inductively coupled plasma (ICP) of Ar with an extremely low plasma density of 3.5 × 10(8) cm(-3). It is known that conventional capacitively coupled plasma (CCP) treatments destroy the planar symmetry of FLG, giving rise to the generation of defects. However, ICP treatment with extremely low plasma density is able to remove polymer resist residues from FLG within 3 min at a room temperature of 300 K while retaining the carbon sp(2)-bonding of FLG. It is found that the carrier mobility and charge neutrality point of FLG are restored to their pristine defect-free state after the ICP treatment. Considering the application of graphene to silicon-based electronic devices, such a cleaning method can replace thermal vacuum annealing, electrical current annealing, and wet-chemical treatment due to its advantages of being a low-temperature, large-area, high-throughput, and Si-compatible process.

  7. Asymptotic densities from the modified Montroll-Weiss equation for coupled CTRWs

    Science.gov (United States)

    Aghion, Erez; Kessler, David A.; Barkai, Eli

    2018-01-01

    We examine the bi-scaling behavior of Lévy walks with nonlinear coupling, where χ, the particle displacement during each step, is coupled to the duration of the step, τ, by χ τβ. An example of such a process is regular Lévy walks, where β = 1. In recent years such processes were shown to be highly useful for analysis of a class of Langevin dynamics, in particular a system of Sisyphus laser-cooled atoms in an optical lattice, where β = 3/2. We discuss the well-known decoupling approximation used to describe the central part of the particles' position distribution, and use the recently introduced infinite-covariant density approach to study the large fluctuations. Since the density of the step displacements is fat-tailed, the last travel event must be treated with care for the latter. This effect requires a modification of the Montroll-Weiss equation, an equation which has proved important for the analysis of many microscopic models. Contribution to the Topical Issue "Continuous Time Random Walk Still Trendy: Fifty-year History, Current State and Outlook", edited by Ryszard Kutner and Jaume Masoliver.

  8. 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.

  9. 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.

  10. Collision dynamics of H+ + N2 at low energies based on time-dependent density-functional theory

    Science.gov (United States)

    Yu, W.; Zhang, Y.; Zhang, F. S.; Hutton, R.; Zou, Y.; Gao, C.-Z.; Wei, B.

    2018-02-01

    Using time-dependent density-functional theory at the level of local density approximation augmented by a self-interaction correction and coupled non-adiabatically to molecular dynamics, we study, from a theoretical perspective, scattering dynamics of the proton in collisions with the N2 molecule at 30 eV. Nine different collision configurations are employed to analyze the proton energy loss spectra, electron depletion, scattering angles and self-interaction effects. Our results agree qualitatively with the experimental data and previous theoretical calculations. The discrepancies are ascribed to the limitation of the theoretical models in use. We find that self-interaction effects can significantly influence the electron capture and the excited diatomic vibrational motion, which is in consistent with other calculations. In addition, it is found that the molecular structure can be readily retrieved from the proton energy loss spectra due to a significant momentum transfer in head-on collisions.

  11. Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description.

    Science.gov (United States)

    Guido, Ciro A; Jacquemin, Denis; Adamo, Carlo; Mennucci, Benedetta

    2015-12-08

    We critically analyze the performances of continuum solvation models when coupled to time-dependent density functional theory (TD-DFT) to predict solvent effects on both absorption and emission energies of chromophores in solution. Different polarization schemes of the polarizable continuum model (PCM), such as linear response (LR) and three different state specific (SS) approaches, are considered and compared. We show the necessity of introducing a SS model in cases where large electron density rearrangements are involved in the excitations, such as charge-transfer transitions in both twisted and quadrupolar compounds, and underline the very delicate interplay between the selected polarization method and the chosen exchange-correlation functional. This interplay originates in the different descriptions of the transition and ground/excited state multipolar moments by the different functionals. As a result, the choice of both the DFT functional and the solvent polarization scheme has to be consistent with the nature of the studied electronic excitation.

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

    Energy Technology Data Exchange (ETDEWEB)

    Sissay, Adonay [Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Abanador, Paul; Mauger, François; Gaarde, Mette; Schafer, Kenneth J. [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Lopata, Kenneth, E-mail: klopata@lsu.edu [Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States)

    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.

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

    International Nuclear Information System (INIS)

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

    2016-01-01

    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.

  14. Spin-charge coupled dynamics driven by a time-dependent magnetization

    Science.gov (United States)

    Tölle, Sebastian; Eckern, Ulrich; Gorini, Cosimo

    2017-03-01

    The spin-charge coupled dynamics in a thin, magnetized metallic system are investigated. The effective driving force acting on the charge carriers is generated by a dynamical magnetic texture, which can be induced, e.g., by a magnetic material in contact with a normal-metal system. We consider a general inversion-asymmetric substrate/normal-metal/magnet structure, which, by specifying the precise nature of each layer, can mimic various experimentally employed setups. Inversion symmetry breaking gives rise to an effective Rashba spin-orbit interaction. We derive general spin-charge kinetic equations which show that such spin-orbit interaction, together with anisotropic Elliott-Yafet spin relaxation, yields significant corrections to the magnetization-induced dynamics. In particular, we present a consistent treatment of the spin density and spin current contributions to the equations of motion, inter alia, identifying a term in the effective force which appears due to a spin current polarized parallel to the magnetization. This "inverse-spin-filter" contribution depends markedly on the parameter which describes the anisotropy in spin relaxation. To further highlight the physical meaning of the different contributions, the spin-pumping configuration of typical experimental setups is analyzed in detail. In the two-dimensional limit the buildup of dc voltage is dominated by the spin-galvanic (inverse Edelstein) effect. A measuring scheme that could isolate this contribution is discussed.

  15. Electromagnetic wave propagation in time-dependent media with antisymmetric magnetoelectric coupling

    International Nuclear Information System (INIS)

    Lin, Shi-Rong; Zhang, Ruo-Yang; Ma, Yi-Rong; Jia, Wei; Zhao, Qing

    2016-01-01

    Highlights: • Time-dependent permittivity combined with antisymmetric magnetoelectric coupling will yield a novel linear birefringence. • Distinct dynamical behaviors of these two birefringent modes are analyzed. • As a new nonlinear optical effect, a scheme utilizing optical Kerr effect in moving media is proposed. - Abstract: This paper deals with electromagnetic wave propagation in time-dependent media with an antisymmetric magnetoelectric coupling and an isotropic time-dependent permittivity. We identify a new mechanism of linear birefringence, originated from the combined action of the time-dependent permittivity and the antisymmetric magnetoelectric coupling. Permittivity with linear and exponential temporal variations exemplifies the creation and control of these two distinct types of linear birefringent modes. As a novel nonlinear optical effect, a scheme utilizing optical Kerr effect in moving media is proposed for the realization of the predicted birefringence.

  16. Electromagnetic wave propagation in time-dependent media with antisymmetric magnetoelectric coupling

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Shi-Rong [School of Physics, Beijing Institute of Technology, Beijing 100081 (China); Zhang, Ruo-Yang [Theoretical Physics Division, Chern Institute of Mathematics, Nankai University, Tianjin 300071 (China); Ma, Yi-Rong; Jia, Wei [School of Physics, Beijing Institute of Technology, Beijing 100081 (China); Zhao, Qing, E-mail: qzhaoyuping@bit.edu.cn [School of Physics, Beijing Institute of Technology, Beijing 100081 (China)

    2016-07-29

    Highlights: • Time-dependent permittivity combined with antisymmetric magnetoelectric coupling will yield a novel linear birefringence. • Distinct dynamical behaviors of these two birefringent modes are analyzed. • As a new nonlinear optical effect, a scheme utilizing optical Kerr effect in moving media is proposed. - Abstract: This paper deals with electromagnetic wave propagation in time-dependent media with an antisymmetric magnetoelectric coupling and an isotropic time-dependent permittivity. We identify a new mechanism of linear birefringence, originated from the combined action of the time-dependent permittivity and the antisymmetric magnetoelectric coupling. Permittivity with linear and exponential temporal variations exemplifies the creation and control of these two distinct types of linear birefringent modes. As a novel nonlinear optical effect, a scheme utilizing optical Kerr effect in moving media is proposed for the realization of the predicted birefringence.

  17. 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.

  18. 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

  19. Density-dependent seedling mortality varies with light availability and species abundance in wet and dry Hawaiian forests

    Science.gov (United States)

    Faith Inman-Narahari; Rebecca Ostertag; Stephen P. Hubbell; Christian P. Giardina; Susan Cordell; Lawren Sack; Andrew MacDougall

    2016-01-01

    Conspecific density may contribute to patterns of species assembly through negative density dependence (NDD) as predicted by the Janzen-Connell hypothesis, or through facilitation (positive density dependence; PDD). Conspecific density effects are expected to be more negative in darker and wetter environments due to higher pathogen abundance and...

  20. 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

  1. Space-time dependent couplings In N = 1 SUSY gauge theories: Anomalies and central functions

    International Nuclear Information System (INIS)

    Babington, J.; Erdmenger, J.

    2005-01-01

    We consider N = 1 supersymmetric gauge theories in which the couplings are allowed to be space-time dependent functions. Both the gauge and the superpotential couplings become chiral superfields. As has recently been shown, a new topological anomaly appears in models with space-time dependent gauge coupling. Here we show how this anomaly may be used to derive the NSVZ β-function in a particular, well-determined renormalisation scheme, both without and with chiral matter. Moreover we extend the topological anomaly analysis to theories coupled to a classical curved superspace background, and use it to derive an all-order expression for the central charge c, the coefficient of the Weyl tensor squared contribution to the conformal anomaly. We also comment on the implications of our results for the central charge a expected to be of relevance for a four-dimensional C-theorem. (author)

  2. Grain size dependence of the critical current density in YBa2Cu3Ox superconductors

    International Nuclear Information System (INIS)

    Kuwabara, M.; Shimooka, H.

    1989-01-01

    The grain size dependence of the critical current density in bulk single-phase YBa 2 Cu 3 O x ceramics was investigated. The grain size of the materials was changed to range approximately from 1.0 to 25 μm by changing the conditions of power processing and sintering, associated with an increase in the sintered density of the materials with increasing grain size. The critical current density has been found to exhibit a significant grain size dependence, changing from 880 A/cm 2 to a value of 100 A/cm 2 with a small increase in the average grain size from 1.2 to 2.0 μm. This seems to provide information about the nature of the weak link between superconducting grains which might govern the critical current density of the materials

  3. Linear coupling dependence on intensity and a next step towards a feedback (MD1850)

    CERN Document Server

    Persson, Tobias Hakan Bjorn; Coello De Portugal - Martinez Vazquez, Jaime Maria; Gasior, Marek; Giovannozzi, Massimo; Olexa, Jakub; Tomas Garcia, Rogelio; Garcia-Tabares Valdivieso, Ana; Valuch, Daniel

    2017-01-01

    Transverse coupling has proven to be an important variable to control beam dynamics and performance in the LHC. In this report, we present the first measurement of transverse coupling vs beam intensity. The analysis shows no dependency within the experimental uncertainties. This study was made possible with the new implementation of an AC-dipole-like excitation using the ADT. It provides the functionality to excite a single bunch in a train. The demonstration of this functionality is also an important step towards creating an automatic coupling correction tool for the LHC. Transverse coupling has been observed to vary with time at injection. In this report, a quantitative measurement of the coupling as a function of time after ramp-down is presented. Turn-by-turn data was also acquired to compare the performance of the new DOROS system to the standard BPMs.

  4. Covariant quantization of Lagrangians with quadratic dependent fields and derivative couplings

    International Nuclear Information System (INIS)

    Lam, C.S.; Wang, K.

    1977-01-01

    A covariant path-integral formula is derived for Lagrangians with quadratic dependent fields and derivative couplings. It differs from the naive one by a factor which can be viewed graphically as due to the coupling with ghost fields. These path integrals can be shown to be unitary and to satisfy equations of motion if and only if this extra factor is present. Applications of this formula to gauge and other field theories are discussed

  5. Time-dependent density functional theory study of the luminescence properties of gold phosphine thiolate complexes.

    Science.gov (United States)

    Guidez, Emilie B; Aikens, Christine M

    2015-04-09

    The origin of the emission of the gold phosphine thiolate complex (TPA)AuSCH(CH3)2 (TPA = 1,3,5-triaza-7-phosphaadamantanetriylphosphine) is investigated using time-dependent density functional theory (TDDFT). This system absorbs light at 3.6 eV, which corresponds mostly to a ligand-to-metal transition with some interligand character. The P-Au-S angle decreases upon relaxation in the S1 and T1 states. Our calculations show that these two states are strongly spin-orbit coupled at the ground state geometry. Ligand effects on the optical properties of this complex are also discussed by looking at the simple AuP(CH3)3SCH3 complex. The excitation energies differ by several tenths of an electronvolt. Excited state optimizations show that the excited singlet and triplet of the (TPA)AuSCH(CH3)2 complex are bent. On the other hand, the Au-S bond breaks in the excited state for the simple complex, and TDDFT is no longer an adequate method. The excited state energy landscape of gold phosphine thiolate systems is very complex, with several state crossings. This study also shows that the formation of the [(TPA)AuSCH(CH3)2]2 dimer is favorable in the ground state. The inclusion of dispersion interactions in the calculations affects the optimized geometries of both ground and excited states. Upon excitation, the formation of a Au-Au bond occurs, which results in an increase in energy of the low energy excited states in comparison to the monomer. The experimentally observed emission of the (TPA)AuSCH(CH3)2 complex at 1.86 eV cannot be unambiguously assigned and may originate from several excited states.

  6. Density-dependent hydro-mechanical behaviour of a compacted expansive soil

    International Nuclear Information System (INIS)

    NOWAMOOZ, Hossein; MASROURI, Farimah

    2010-01-01

    Document available in extended abstract form only. Clayey soils are widely used in geotechnical engineering for dam cores, barriers in waste landfills and for engineered barriers in nuclear waste storage facilities. In the latter case, the used materials contain a large amount of smectite which is a highly swelling clay. On site, they can be submitted to complex suction/ stress/temperature variations that could change dramatically their hydro-mechanical behavior, meaning their saturated and unsaturated mechanical characteristics. To further our knowledge of the coupling between the hydraulic and mechanical behaviour of the swelling soils, this paper presents an experimental study on a swelling bentonite/silt mixture using osmotic odometers. A loading/unloading cycle was applied to samples with different initial dry densities (1.27, 1.48, and 1.55 Mg.m -3 ) at different constant suctions (0, 2, and 8 MPa). These experimental results provided a sufficient database to analytically model the mechanical behavior of the swelling soil and define three yielding surfaces: - the Suction Limit between Micro- and Macrostructure (s m/M ) and the Suction Limit between Nano- and Microstructure (s n/m ), which depend completely on the soil fabrics and the diameter separating the nano-, micro-, and macrostructure, - the Loading Collapse (LC) curve, representing the pre-consolidation stress variation as a function of suction, - the Saturation Curve (SC), representing the variation of the saturation stress (P sat ) as a function of suction. In general, we can state that the increase of compaction pressure unified the LC and SC surfaces and decreased the (s m/M ) value without modifying the (s n/m ) value. (authors)

  7. Real-time control of electron density in a capacitively coupled plasma

    International Nuclear Information System (INIS)

    Keville, Bernard; Gaman, Cezar; Turner, Miles M.; Zhang Yang; Daniels, Stephen; Holohan, Anthony M.

    2013-01-01

    Reactive ion etching (RIE) is sensitive to changes in chamber conditions, such as wall seasoning, which have a deleterious effect on process reproducibility. The application of real time, closed loop control to RIE may reduce this sensitivity and facilitate production with tighter tolerances. The real-time, closed loop control of plasma density with RF power in a capacitively coupled argon plasma using a hairpin resonance probe as a sensor is described. Elementary control analysis shows that an integral controller provides stable and effective set point tracking and disturbance attenuation. The trade off between performance and robustness may be quantified in terms of one parameter, namely the position of the closed loop pole. Experimental results are presented, which are consistent with the theoretical analysis.

  8. Matter density perturbations in modified gravity models with arbitrary coupling between matter and geometry

    DEFF Research Database (Denmark)

    Nesseris, Savvas

    2009-01-01

    We consider theories with an arbitrary coupling between matter and gravity and obtain the perturbation equation of matter on subhorizon scales. Also, we derive the effective gravitational constant $G_{eff}$ and two parameters $\\Sigma$ and $\\eta$, which along with the perturbation equation...... of the matter density are useful to constrain the theory from growth factor and weak lensing observations. Finally, we use a completely solvable toy model which exhibits nontrivial phenomenology to investigate specific features of the theory. We obtain the analytic solution of the modified Friedmann equation...... for the scale factor $a$ in terms of time $t$ and use the age of the oldest star clusters and the primordial nucleosynthesis bounds in order to constrain the parameters of our toy model....

  9. Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals

    Science.gov (United States)

    Garza, Alejandro J.; Sousa Alencar, Ana G.; Scuseria, Gustavo E.

    2015-12-01

    Singlet-paired coupled cluster doubles (CCD0) is a simplification of CCD that relinquishes a fraction of dynamic correlation in order to be able to describe static correlation. Combinations of CCD0 with density functionals that recover specifically the dynamic correlation missing in the former have also been developed recently. Here, we assess the accuracy of CCD0 and CCD0+DFT (and variants of these using Brueckner orbitals) as compared to well-established quantum chemical methods for describing ground-state properties of singlet actinide molecules. The f0 actinyl series (UO22+, NpO23+, PuO24+), the isoelectronic NUN, and thorium (ThO, ThO2+) and nobelium (NoO, NoO2) oxides are studied.

  10. Matter density perturbations in modified gravity models with arbitrary coupling between matter and geometry

    International Nuclear Information System (INIS)

    Nesseris, Savvas

    2009-01-01

    We consider theories with an arbitrary coupling between matter and gravity and obtain the perturbation equation of matter on subhorizon scales. Also, we derive the effective gravitational constant G eff and two parameters Σ and η, which along with the perturbation equation of the matter density are useful to constrain the theory from growth factor and weak lensing observations. Finally, we use a completely solvable toy model which exhibits nontrivial phenomenology to investigate specific features of the theory. We obtain the analytic solution of the modified Friedmann equation for the scale factor a in terms of time t and use the age of the oldest star clusters and the primordial nucleosynthesis bounds in order to constrain the parameters of our toy model.

  11. Density-dependent selection on mate search and evolution of Allee effects.

    Science.gov (United States)

    Berec, Luděk; Kramer, Andrew M; Bernhauerová, Veronika; Drake, John M

    2018-01-01

    Sexually reproducing organisms require males and females to find each other. Increased difficulty of females finding mates as male density declines is the most frequently reported mechanism of Allee effects in animals. Evolving more effective mate search may alleviate Allee effects, but may depend on density regimes a population experiences. In particular, high-density populations may evolve mechanisms that induce Allee effects which become detrimental when populations are reduced and maintained at a low density. We develop an individual-based, eco-genetic model to study how mating systems and fitness trade-offs interact with changes in population density to drive evolution of the rate at which males or females search for mates. Finite mate search rate triggers Allee effects in our model and we explore how these Allee effects respond to such evolution. We allow a population to adapt to several population density regimes and examine whether high-density populations are likely to reverse adaptations attained at low densities. We find density-dependent selection in most of scenarios, leading to search rates that result in lower Allee thresholds in populations kept at lower densities. This mainly occurs when fecundity costs are imposed on mate search, and provides an explanation for why Allee effects are often observed in anthropogenically rare species. Optimizing selection, where the attained trait value minimizes the Allee threshold independent of population density, depended on the trade-off between search and survival, combined with monogamy when females were searching. Other scenarios led to runaway selection on the mate search rate, including evolutionary suicide. Trade-offs involved in mate search may thus be crucial to determining how density influences the evolution of Allee effects. Previous studies did not examine evolution of a trait related to the strength of Allee effects under density variation. We emphasize the crucial role that mating systems, fitness

  12. Decay of hollow states in time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Kapoor, Varun; Bauer, Dieter [Institut fuer Physik, Wismarsche Str. 43-45, Universitaet Rostock, Rostock-18051 (Germany)

    2012-07-01

    Hollow or multiply excited states are inaccessible in time dependent density functional theory (TDDFT) using adiabatic Kohn-Sham potentials. We determine the exact Kohn Sham (KS) potential for doubly excited states in an exactly solvable model Helium atom. The exact single-particle density corresponds to the energetically lowest quasi-stationary state in the exact KS potential. We describe how this exact potential controls the decay by a barrier whose origin is traced back to phase of the exact KS orbital. The potential controls the barrier height and width in order for the density to tunnel out and decay with the same rate as the doubly excited state in the ab initio time-dependent Schroedinger calculation. Instead, adiabatic KS potentials only show direct photoionization but no autoionization. A frequency-dependent linear response kernel would be necessary in order to capture the decay of autoionizing states.

  13. Modulation of electromagnetic local density of states by coupling of surface phonon-polariton

    Science.gov (United States)

    Li, Yao; Zhang, Chao-Jie; Wang, Tong-Biao; Liu, Jiang-Tao; Yu, Tian-Bao; Liao, Qing-Hua; Liu, Nian-Hua

    2017-02-01

    We studied the electromagnetic local density of state (EM-LDOS) near the surface of a one-dimensional multilayer structure (1DMS) alternately stacked by SiC and Si. EM-LDOS of a semi-infinite bulk appears two intrinsic peaks due to the resonance of surface phonon-polariton (SPhP) in SiC. In contrast with that of SiC bulk, SPhP can exist at the interface of SiC and Si for the 1DMS. The SPhPs from different interfaces can couple together, which can lead to a significant modulation of EM-LDOS. When the component widths of 1DMS are large, the spectrum of EM-LDOS exhibits oscillation behavior in the frequency regime larger than the resonance frequency of SPhP. While the component widths are small, due to the strong coupling of SPhPs, another peak appears in the EM-LDOS spectrum besides the two intrinsic ones. And the position of the new peak move toward high frequency when the width ratio of SiC and Si increases. The influences of distance from the surfaces and period of 1DMS on EM-LDOS have also been studied in detail. The results are helpful in studying the near-field radiative heat transfer and spontaneous emission.

  14. Relativistic hadrodynamics with field-strength dependent coupling of the scalar fields in Hartree and Hartree-Fock approximation

    International Nuclear Information System (INIS)

    Lindner, J.

    1992-09-01

    In this thesis in the framework of our model of the field-strength dependent coupling the properties of infinitely extended, homogeneous, static, spin- and isospin-saturated nuclear matter are studied. Thereby we use the Hartree-Mean-Field and the Hartree-Fock approximation, whereby the influence of the antiparticle states in the Fermi sea is neglected. In chapter 2 the Lagrangian density basing to our model is fixed. Starting from the Walecka model we modify in the Lagrangian density the Linear coupling of the scalar field to the scalar density as follows g S φanti ψψ→g S f(φ) anti ψψ. In chapter 3 we fix three different functions f(φ). For these three cases and for the Walecka model with f(φ)=φ nuclear-matter calculations are performed. In chapter 4 for the Hartree-Fock calculations, but also very especially regarding the molecular-dynamics calculations, the properties of the Dirac spinors in the plane-wave representation are intensively studied. (orig.)

  15. Postnatal development of depth-dependent collagen density in ovine articular cartilage

    Directory of Open Access Journals (Sweden)

    Kranenbarg Sander

    2010-10-01

    Full Text Available Abstract Background Articular cartilage (AC is the layer of tissue that covers the articulating ends of the bones in diarthrodial joints. Adult AC is characterised by a depth-dependent composition and structure of the extracellular matrix that results in depth-dependent mechanical properties, important for the functions of adult AC. Collagen is the most abundant solid component and it affects the mechanical behaviour of AC. The current objective is to quantify the postnatal development of depth-dependent collagen density in sheep (Ovis aries AC between birth and maturity. We use Fourier transform infra-red micro-spectroscopy to investigate collagen density in 48 sheep divided over ten sample points between birth (stillborn and maturity (72 weeks. In each animal, we investigate six anatomical sites (caudal, distal and rostral locations at the medial and lateral side of the joint in the distal metacarpus of a fore leg and a hind leg. Results Collagen density increases from birth to maturity up to our last sample point (72 weeks. Collagen density increases at the articular surface from 0.23 g/ml ± 0.06 g/ml (mean ± s.d., n = 48 at 0 weeks to 0.51 g/ml ± 0.10 g/ml (n = 46 at 72 weeks. Maximum collagen density in the deeper cartilage increases from 0.39 g/ml ± 0.08 g/ml (n = 48 at 0 weeks to 0.91 g/ml ± 0.13 g/ml (n = 46 at 72 weeks. Most collagen density profiles at 0 weeks (85% show a valley, indicating a minimum, in collagen density near the articular surface. At 72 weeks, only 17% of the collagen density profiles show a valley in collagen density near the articular surface. The fraction of profiles with this valley stabilises at 36 weeks. Conclusions Collagen density in articular cartilage increases in postnatal life with depth-dependent variation, and does not stabilize up to 72 weeks, the last sample point in our study. We find strong evidence for a valley in collagen densities near the articular surface that is present in the youngest

  16. 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 modele...... resonance and the lowering of the resonance energy due to an image charge effect. Finally we apply the TDDFT procedure to only consider the decay of molecular excitations and find that it agrees quite well with the width of the projected density of Kohn-Sham states....

  17. Optical Absorption in Molecular Crystals from Time-Dependent Density Functional Theory

    Science.gov (United States)

    2017-04-23

    Our approach represents a full solid-state calculation, allowing for polarization ef- fects while still capable of capturing inter-molecular dis...AFRL-AFOSR-UK-TR-2017-0030 Optical absorption in molecular crystals from time-dependent density functional theory Leeor Kronik WEIZMANN INSTITUTE OF...from time-dependent density functional theory 5a.  CONTRACT NUMBER 5b.  GRANT NUMBER FA9550-15-1-0290 5c.  PROGRAM ELEMENT NUMBER 61102F 6. AUTHOR(S

  18. Dark-dark-soliton dynamics in two density-coupled Bose-Einstein condensates

    Science.gov (United States)

    Morera, I.; Mateo, A. Muñoz; Polls, A.; Juliá-Díaz, B.

    2018-04-01

    We study the one-dimensional dynamics of dark-dark solitons in the miscible regime of two density-coupled Bose-Einstein condensates having repulsive interparticle interactions within each condensate (g >0 ). By using an adiabatic perturbation theory in the parameter g12/g , we show that, contrary to the case of two solitons in scalar condensates, the interactions between solitons are attractive when the interparticle interactions between condensates are repulsive g12>0 . As a result, the relative motion of dark solitons with equal chemical potential μ is well approximated by harmonic oscillations of angular frequency wr=(μ /ℏ ) √{(8 /15 ) g12/g } . We also show that, in finite systems, the resonance of this anomalous excitation mode with the spin-density mode of lowest energy gives rise to alternating dynamical instability and stability fringes as a function of the perturbative parameter. In the presence of harmonic trapping (with angular frequency Ω ) the solitons are driven by the superposition of two harmonic motions at a frequency given by w2=(Ω/√{2 }) 2+wr2 . When g12<0 , these two oscillators compete to give rise to an overall effective potential that can be either single well or double well through a pitchfork bifurcation. All our theoretical results are compared with numerical solutions of the Gross-Pitaevskii equation for the dynamics and the Bogoliubov equations for the linear stability. A good agreement is found between them.

  19. Orbital-dependent Rashba coupling in bulk BiTeCl and BiTeI

    KAUST Repository

    Zhu, Zhiyong; Cheng, Yingchun; Schwingenschlö gl, Udo

    2013-01-01

    By all-electron ab initio calculations, the layered polar semiconductor BiTeCl is shown to host giant bulk Rashba spin splitting, similar to the recently reported compound BiTeI. In both materials, the standard Rashba–Bychkov model is no longer applicable, because of huge band extrema shifts even in the absence of spin–orbit coupling and a strong momentum dependence of the Rashba coupling constant (αR). By assuming αR to be orbital dependent, a phenomenological extension of the Rashba–Bychkov model is proposed which explains the splitting behavior of states with small in-plane momentum.

  20. Orbital-dependent Rashba coupling in bulk BiTeCl and BiTeI

    KAUST Repository

    Zhu, Zhiyong

    2013-02-06

    By all-electron ab initio calculations, the layered polar semiconductor BiTeCl is shown to host giant bulk Rashba spin splitting, similar to the recently reported compound BiTeI. In both materials, the standard Rashba–Bychkov model is no longer applicable, because of huge band extrema shifts even in the absence of spin–orbit coupling and a strong momentum dependence of the Rashba coupling constant (αR). By assuming αR to be orbital dependent, a phenomenological extension of the Rashba–Bychkov model is proposed which explains the splitting behavior of states with small in-plane momentum.

  1. Dynamics for a two-atom two-mode intensity-dependent Raman coupled model

    Energy Technology Data Exchange (ETDEWEB)

    Singh, S., E-mail: vasudha-rnc1@rediffmail.com, E-mail: sudhhasingh@gmail.com; Gilhare, K. [Ranchi University, Department of Physics (India)

    2016-06-15

    We study the quantum dynamics of a two-atom Raman coupled model interacting with a quantized bimodal field with intensity-dependent coupling terms in a lossless cavity. The unitary transformation method used to solve the time-dependent problem also gives the eigensolutions of the interaction Hamiltonian. We study the atomic-population dynamics and dynamics of the photon statistics in the two cavity modes, and present evidence of cooperative effects in the production of antibunching and anticorrelations between the modes. We also investigate the effect of detuning on the evolution of second-order correlation functions and observe that the oscillations become more rapid for large detuning.

  2. Suppressing gravitino thermal production with a temperature-dependent messenger coupling

    International Nuclear Information System (INIS)

    Badziak, Marcin; Dalianis, Ioannis; Lalak, Zygmunt

    2016-01-01

    We show that the constraints on GMSB theories from the gravitino cosmology can be significantly relaxed if the messenger-spurion coupling is temperature dependent. We demonstrate this novel mechanism in a scenario in which this coupling depends on the VEV of an extra singlet field S that interacts with the thermalized plasma which can result in a significantly suppressed gravitino production rate. In such a scenario the relic gravitino abundance is determined by the thermal dynamics of the S field and it is easy to fit the observed dark matter abundance evading the stringent constraints on the reheating temperature, thus making gravitino dark matter consistent with thermal leptogenesis.

  3. Probing the density dependence of the symmetry potential in intermediate-energy heavy ion collisions

    International Nuclear Information System (INIS)

    Li Qingfeng; Li Zhuxia; Soff, Sven; Gupta, Raj K; Bleicher, Marcus; Stoecker, Horst

    2005-01-01

    Based on the ultrarelativistic quantum molecular dynamics model, the effects of the density-dependent symmetry potential for baryons and of the Coulomb potential for produced mesons are investigated for neutron-rich heavy ion collisions at intermediate energies. The calculated results of the Δ - /Δ ++ and π - /π + production ratios show a clear beam-energy dependence on the density-dependent symmetry potential, which is stronger for the π - /π + ratio close to the pion production threshold. The Coulomb potential of the mesons changes the transverse momentum distribution of the π - /π + ratio significantly, though it alters only slightly the π - and π + total yields. The π - yields, especially at midrapidity or at low transverse momenta and the π - /π + ratios at low transverse momenta are shown to be sensitive probes of the density-dependent symmetry potential in dense nuclear matter. The effect of the density-dependent symmetry potential on the production of both K 0 and K + mesons is also investigated

  4. Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities.

    Science.gov (United States)

    Holguín-Gallego, Fernando José; Chávez-Calvillo, Rodrigo; García-Revilla, Marco; Francisco, Evelio; Pendás, Ángel Martín; Rocha-Rinza, Tomás

    2016-07-15

    The electronic energy partition established by the Interacting Quantum Atoms (IQA) approach is an important method of wavefunction analyses which has yielded valuable insights about different phenomena in physical chemistry. Most of the IQA applications have relied upon approximations, which do not include either dynamical correlation (DC) such as Hartree-Fock (HF) or external DC like CASSCF theory. Recently, DC was included in the IQA method by means of HF/Coupled-Cluster (CC) transition densities (Chávez-Calvillo et al., Comput. Theory Chem. 2015, 1053, 90). Despite the potential utility of this approach, it has a few drawbacks, for example, it is not consistent with the calculation of CC properties different from the total electronic energy. To improve this situation, we have implemented the IQA energy partition based on CC Lagrangian one- and two-electron orbital density matrices. The development presented in this article is tested and illustrated with the H2 , LiH, H2 O, H2 S, N2 , and CO molecules for which the IQA results obtained under the consideration of (i) the CC Lagrangian, (ii) HF/CC transition densities, and (iii) HF are critically analyzed and compared. Additionally, the effect of the DC in the different components of the electronic energy in the formation of the T-shaped (H2 )2 van der Waals cluster and the bimolecular nucleophilic substitution between F(-) and CH3 F is examined. We anticipate that the approach put forward in this article will provide new understandings on subjects in physical chemistry wherein DC plays a crucial role like molecular interactions along with chemical bonding and reactivity. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  5. 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)

  6. Density functional theory studies on the structures and electronic communication of meso-ferrocenylporphyrins: long range orbital coupling via porphyrin core.

    Science.gov (United States)

    Zhang, Lijuan; Qi, Dongdong; Zhang, Yuexing; Bian, Yongzhong; Jiang, Jianzhuang

    2011-02-01

    The molecular and electronic structures together with the electronic absorption spectra of a series of metal free meso-ferrocenylporphyrins, namely 5-ferrocenylporphyrin (1), 5,10-diferrocenylporphyrin (2), 5,15-diferrocenylporphyrin (3), 5,10,15-triferrocenylporphyrin (4), and 5,10,15,20-tetraferrocenylporphyrin (5) have been studied with the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. For the purpose of comparative studies, metal free porphyrin without any ferrocenyl group (0) and isolated ferrocene (6) were also calculated. The effects of the number and position of meso-attached ferrocenyl substituents on their molecular and electronic structures, atomic charges, molecular orbitals, and electronic absorption spectra of 1-5 were systematically investigated. The orbital coupling is investigated in detail, explaining well the long range coupling of ferrocenyl substituents connected via porphyrin core and the systematic change in the electronic absorption spectra of porphyrin compounds. Copyright © 2010 Elsevier Inc. All rights reserved.

  7. Parental care masks a density-dependent shift from cooperation to competition among burying beetle larvae.

    Science.gov (United States)

    Schrader, Matthew; Jarrett, Benjamin J M; Kilner, Rebecca M

    2015-04-01

    Studies of siblings have focused mainly on their competitive interactions and to a lesser extent on their cooperation. However, competition and cooperation are at opposite ends on a continuum of possible interactions and the nature of these interactions may be flexible with ecological factors tipping the balance toward competition in some environments and cooperation in others. Here we show that the presence of parental care and the density of larvae on the breeding carcass change the outcome of sibling interactions in burying beetle broods. With full parental care there was a strong negative relationship between larval density and larval mass, consistent with sibling competition for resources. In the absence of care, initial increases in larval density had beneficial effects on larval mass but further increases in larval density reduced larval mass. This likely reflects a density-dependent shift between cooperation and competition. In a second experiment, we manipulated larval density and removed parental care. We found that the ability of larvae to penetrate the breeding carcass increased with larval density and that feeding within the carcass resulted in heavier larvae than feeding outside the carcass. However, larval density did not influence carcass decay. © 2015 The Author(s). Evolution published by Wiley Periodicals, Inc. on behalf of The Society for the Study of Evolution.

  8. Effects of rf power on electron density and temperature, neutral temperature, and Te fluctuations in an inductively coupled plasma

    International Nuclear Information System (INIS)

    Camparo, James; Fathi, Gilda

    2009-01-01

    Atomic clocks that fly on global-navigation satellites such as global positioning system (GPS) and Galileo employ light from low-temperature, inductively coupled plasmas (ICPs) for atomic signal generation and detection (i.e., alkali/noble-gas rf-discharge lamps). In this application, the performance of the atomic clock and the capabilities of the navigation system depend sensitively on the stability of the ICP's optical emission. In order to better understand the mechanisms that might lead to instability in these rf-discharge lamps, and hence the satellite atomic clocks, we studied the optical emission from a Rb/Xe ICP as a function of the rf power driving the plasma. Surprisingly, we found that the electron density in the plasma was essentially independent of increases in rf power above its nominal value (i.e., 'rf-power gain') and that the electron temperature was only a slowly varying function of rf-power gain. The primary effect of rf power was to increase the temperature of the neutrals in the plasma, which was manifested by an increase in Rb vapor density. Interestingly, we also found evidence for electron temperature fluctuations (i.e., fluctuations in the plasma's high-energy electron content). The variance of these fluctuations scaled inversely with the plasma's mean electron temperature and was consistent with a simple model that assumed that the total electron density in the discharge was independent of rf power. Taken as a whole, our results indicate that the electrons in alkali/noble-gas ICPs are little affected by slight changes in rf power and that the primary effect of such changes is to heat the plasma's neutral species.

  9. How can we model selectively neutral density dependence in evolutionary games.

    Science.gov (United States)

    Argasinski, Krzysztof; Kozłowski, Jan

    2008-03-01

    The problem of density dependence appears in all approaches to the modelling of population dynamics. It is pertinent to classic models (i.e., Lotka-Volterra's), and also population genetics and game theoretical models related to the replicator dynamics. There is no density dependence in the classic formulation of replicator dynamics, which means that population size may grow to infinity. Therefore the question arises: How is unlimited population growth suppressed in frequency-dependent models? Two categories of solutions can be found in the literature. In the first, replicator dynamics is independent of background fitness. In the second type of solution, a multiplicative suppression coefficient is used, as in a logistic equation. Both approaches have disadvantages. The first one is incompatible with the methods of life history theory and basic probabilistic intuitions. The logistic type of suppression of per capita growth rate stops trajectories of selection when population size reaches the maximal value (carrying capacity); hence this method does not satisfy selective neutrality. To overcome these difficulties, we must explicitly consider turn-over of individuals dependent on mortality rate. This new approach leads to two interesting predictions. First, the equilibrium value of population size is lower than carrying capacity and depends on the mortality rate. Second, although the phase portrait of selection trajectories is the same as in density-independent replicator dynamics, pace of selection slows down when population size approaches equilibrium, and then remains constant and dependent on the rate of turn-over of individuals.

  10. 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.

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

    NARCIS (Netherlands)

    Van Meer, R.; Gritsenko, O. V.; Baerends, E. J.

    2017-01-01

    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

  12. 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

  13. The role of Rashba spin-orbit coupling in valley-dependent transport of Dirac fermions

    Energy Technology Data Exchange (ETDEWEB)

    Hasanirok, Kobra; Mohammadpour, Hakimeh

    2017-01-01

    At this work, spin- and valley-dependent electron transport through graphene and silicene layers are studied in the presence of Rashba spin- orbit coupling. We find that the transport properties of the related ferromagnetic/normal/ferromagnetic structure depend on the relevant parameters. A fully valley- and spin- polarized current is obtained. As another result, Rashba spin-orbit interaction plays important role in controlling the transmission characteristics.

  14. Permanence for a Delayed Nonautonomous SIR Epidemic Model with Density-Dependent Birth Rate

    Directory of Open Access Journals (Sweden)

    Li Yingke

    2011-01-01

    Full Text Available Based on some well-known SIR models, a revised nonautonomous SIR epidemic model with distributed delay and density-dependent birth rate was considered. Applying some classical analysis techniques for ordinary differential equations and the method proposed by Wang (2002, the threshold value for the permanence and extinction of the model was obtained.

  15. Tables of density dependent effective interactions between 122 and 800 MeV

    International Nuclear Information System (INIS)

    Dortmans, P.J.; Amos, K.

    1996-01-01

    Coordinate space density dependent effective nucleon-nucleon interaction based upon half-off-shell t and g-matrices are presented. These interactions are based upon the Paris interactions and are presented over a range of energies. 5 refs., 8 tabs

  16. 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.

  17. 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...

  18. 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.

  19. 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

    Understanding the mechanisms that drive population dynamics is fundamental for management of wild populations. The guanaco (Lama guanicoe) is one of two wild camelid species in South America. We evaluated the effects of density dependence and weather variables on population regulation based...

  20. 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…

  1. 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

  2. Dynamical Analysis of Density-dependent Selection in a Discrete one-island Migration Model

    Science.gov (United States)

    James H. Roberds; James F. Selgrade

    2000-01-01

    A system of non-linear difference equations is used to model the effects of density-dependent selection and migration in a population characterized by two alleles at a single gene locus. Results for the existence and stability of polymorphic equilibria are established. Properties for a genetically important class of equilibria associated with complete dominance in...

  3. 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

  4. Temperature and carrier-density dependence of Auger and radiative recombination in nitride optoelectronic devices

    International Nuclear Information System (INIS)

    Kioupakis, Emmanouil; Yan, Qimin; Steiauf, Daniel; Van de Walle, Chris G

    2013-01-01

    Nitride light-emitting diodes are a promising solution for efficient solid-state lighting, but their performance at high power is affected by the efficiency-droop problem. Previous experimental and theoretical work has identified Auger recombination, a three-particle nonradiative carrier recombination mechanism, as the likely cause of the droop. In this work, we use first-principles calculations to elucidate the dependence of the radiative and Auger recombination rates on temperature, carrier density and quantum-well confinement. Our calculated data for the temperature dependence of the recombination coefficients are in good agreement with experiment and provide further validation on the role of Auger recombination in the efficiency reduction. Polarization fields and phase-space filling negatively impact device efficiency because they increase the operating carrier density at a given current density and increase the fraction of carriers lost to Auger recombination. (paper)

  5. 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

    correlation function g4(r,t) and corresponding "structure factor" S4(q,t) which measure the spatial correlations between the local liquid density at two points in space, each at two different times, and so are sensitive to dynamical heterogeneity. We study g4(r,t) and S4(q,t) via molecular dynamics......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...

  6. 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.

  7. Strong diameter-dependence of nanowire emission coupled to waveguide modes

    Energy Technology Data Exchange (ETDEWEB)

    Dam, Dick van, E-mail: a.d.v.dam@tue.nl; Haverkort, Jos E. M. [Department of Applied Physics, Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven (Netherlands); Abujetas, Diego R.; Sánchez-Gil, José A. [Instituto de Estructura de la Materia (IEM-CSIC), Consejo Superior de Investigaciones Científicas Serrano, 121, 28006 Madrid (Spain); Bakkers, Erik P. A. M. [Department of Applied Physics, Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven (Netherlands); Kavli Institute of Nanoscience, Delft University of Technology, Lorentzweg 1, 2628 CJ Delft (Netherlands); Gómez Rivas, Jaime, E-mail: j.gomezrivas@differ.nl [Department of Applied Physics, Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven (Netherlands); Dutch Institute for Fundamental Energy Research DIFFER, P.O. Box 6336, 5600 HH Eindhoven (Netherlands)

    2016-03-21

    The emission from nanowires can couple to waveguide modes supported by the nanowire geometry, thus governing the far-field angular pattern. To investigate the geometry-induced coupling of the emission to waveguide modes, we acquire Fourier microscopy images of the photoluminescence of nanowires with diameters ranging from 143 to 208 nm. From the investigated diameter range, we conclude that a few nanometers difference in diameter can abruptly change the coupling of the emission to a specific mode. Moreover, we observe a diameter-dependent width of the Gaussian-shaped angular pattern in the far-field emission. This dependence is understood in terms of interference of the guided modes, which emit at the end facets of the nanowire. Our results are important for the design of quantum emitters, solid state lighting, and photovoltaic devices based on nanowires.

  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. 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.

  10. 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.

  11. Construction of adjoint operators for coupled equations depending on different variables

    International Nuclear Information System (INIS)

    Hoogenboom, J.E.

    1986-01-01

    A procedure is described for the construction of the adjoint operator matrix in case of coupled equations defining quantities that depend on different sets of variables. This case is not properly treated in the literature. From this procedure a simple rule can be deduced for the construction of such adjoint operator matrices

  12. Asymptotic dependence of Gross–Tulub polaron ground-state energy in the strong coupling region

    Directory of Open Access Journals (Sweden)

    N.I. Kashirina

    2017-12-01

    Full Text Available The properties of translationally invariant polaron functional have been investigated in the region of strong and extremely strong coupling. It has been shown that the Gross–Tulub polaron functional obtained earlier using the methods of field theory was derived only for the region , where is the Fröhlich constant of the electron-phonon coupling. Various representations of exact and approximate polaron functionals have been considered. Asymptotic dependences of the polaron energy have been obtained using a functional extending the Gross–Tulub functional to the region of extremely strong coupling. The asymptotic dependence of polaron energies for an extremely strong coupling are (for the one-parameter variational function fk, and (for a two-parameter function . It has been shown that the virial theorem 1:3:4 holds for the two-parameter function . Minimization of the approximate functional obtained by expanding the exact Gross–Tulub functional in a series on leads to a quadratic dependence of the polaron energy. This approximation is justified for . For a two-parameter function , the corresponding dependence has the form . However, the use of approximate functionals, in contrast to the strict variational procedure, when the exact polaron functional varies, does not guarantee obtaining the upper limit for the polaron energy.

  13. Should the coupling constants be mass dependent in the relativistic mean field models

    International Nuclear Information System (INIS)

    Levai, P.; Lukacs, B.

    1986-05-01

    Mass dependent coupling constants are proposed for baryonic resonances in the relativistic mean field model, according to the mass splitting of the SU-6 multiplet. With this choice the negative effective masses are avoided and the system remains nucleon dominated with moderate antidelta abundance. (author)

  14. Electrical method for the measurements of volume averaged electron density and effective coupled power to the plasma bulk

    Science.gov (United States)

    Henault, M.; Wattieaux, G.; Lecas, T.; Renouard, J. P.; Boufendi, L.

    2016-02-01

    Nanoparticles growing or injected in a low pressure cold plasma generated by a radiofrequency capacitively coupled capacitive discharge induce strong modifications in the electrical parameters of both plasma and discharge. In this paper, a non-intrusive method, based on the measurement of the plasma impedance, is used to determine the volume averaged electron density and effective coupled power to the plasma bulk. Good agreements are found when the results are compared to those given by other well-known and established methods.

  15. Knock-on type exchange and the density dependence of an effective interaction

    International Nuclear Information System (INIS)

    Jeukenne, J.P.; Mahaux, C.

    1981-01-01

    We investigate the origin of the density-dependence of the strength of an effective interaction previously derived from a Brueckner-Hartree-Fock calculation of the optical-model potential in nuclear matter. From the analysis of a model based on the Hartree-Fock approximation and on a Yukawa interaction with a Majorana exchange component, we study to what extent this dependence derives from the momentum-dependence of the exchange contribution of the knock-on type. The model is also used to discuss zero-range pseudopotential methods for including this knock-on contribution. (orig.)

  16. Optimization of human corneal endothelial cell culture: density dependency of successful cultures in vitro.

    Science.gov (United States)

    Peh, Gary S L; Toh, Kah-Peng; Ang, Heng-Pei; Seah, Xin-Yi; George, Benjamin L; Mehta, Jodhbir S

    2013-05-03

    Global shortage of donor corneas greatly restricts the numbers of corneal transplantations performed yearly. Limited ex vivo expansion of primary human corneal endothelial cells is possible, and a considerable clinical interest exists for development of tissue-engineered constructs using cultivated corneal endothelial cells. The objective of this study was to investigate the density-dependent growth of human corneal endothelial cells isolated from paired donor corneas and to elucidate an optimal seeding density for their extended expansion in vitro whilst maintaining their unique cellular morphology. Established primary human corneal endothelial cells were propagated to the second passage (P2) before they were utilized for this study. Confluent P2 cells were dissociated and seeded at four seeding densities: 2,500 cells per cm2 ('LOW'); 5,000 cells per cm2 ('MID'); 10,000 cells per cm2 ('HIGH'); and 20,000 cells per cm2 ('HIGH(×2)'), and subsequently analyzed for their propensity to proliferate. They were also subjected to morphometric analyses comparing cell sizes, coefficient of variance, as well as cell circularity when each culture became confluent. At the two lower densities, proliferation rates were higher than cells seeded at higher densities, though not statistically significant. However, corneal endothelial cells seeded at lower densities were significantly larger in size, heterogeneous in shape and less circular (fibroblastic-like), and remained hypertrophic after one month in culture. Comparatively, cells seeded at higher densities were significantly homogeneous, compact and circular at confluence. Potentially, at an optimal seeding density of 10,000 cells per cm2, it is possible to obtain between 10 million to 25 million cells at the third passage. More importantly, these expanded human corneal endothelial cells retained their unique cellular morphology. Our results demonstrated a density dependency in the culture of primary human corneal endothelial

  17. 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

  18. The impacts of marijuana dispensary density and neighborhood ecology on marijuana abuse and dependence

    Science.gov (United States)

    Mair, Christina; Freisthler, Bridget; Ponicki, William R.; Gaidus, Andrew

    2015-01-01

    Background As an increasing number of states liberalize cannabis use and develop laws and local policies, it is essential to better understand the impacts of neighborhood ecology and marijuana dispensary density on marijuana use, abuse, and dependence. We investigated associations between marijuana abuse/dependence hospitalizations and community demographic and environmental conditions from 2001–2012 in California, as well as cross-sectional associations between local and adjacent marijuana dispensary densities and marijuana hospitalizations. Methods We analyzed panel population data relating hospitalizations coded for marijuana abuse or dependence and assigned to residential ZIP codes in California from 2001 through 2012 (20,219 space-time units) to ZIP code demographic and ecological characteristics. Bayesian space-time misalignment models were used to account for spatial variations in geographic unit definitions over time, while also accounting for spatial autocorrelation using conditional autoregressive priors. We also analyzed cross-sectional associations between marijuana abuse/dependence and the density of dispensaries in local and spatially adjacent ZIP codes in 2012. Results An additional one dispensary per square mile in a ZIP code was cross-sectionally associated with a 6.8% increase in the number of marijuana hospitalizations (95% credible interval 1.033, 1.105) with a marijuana abuse/dependence code. Other local characteristics, such as the median household income and age and racial/ethnic distributions, were associated with marijuana hospitalizations in cross-sectional and panel analyses. Conclusions Prevention and intervention programs for marijuana abuse and dependence may be particularly essential in areas of concentrated disadvantage. Policy makers may want to consider regulations that limit the density of dispensaries. PMID:26154479

  19. 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.

  20. 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.

  1. Detection of density-dependent effects on caribou numbers from a series of census data

    Directory of Open Access Journals (Sweden)

    Francois Messier

    1991-10-01

    Full Text Available The main objective of this paper is to review and discuss the applicability of statistical procedures for the detection of density dependence based on a series of annual or multi-annual censuses. Regression models for which the statistic value under the null hypothesis of density independence is set a priori (slope = 0 or 1, generate spurious indications of density dependence. These tests are inappropriate because low sample sizes, high variance, and sampling error consistently bias the slope when applied to a finite number of population estimates. Two distribution-free tests are reviewed for which the rejection region for the hypothesis of density independence is derived intrinsically from the data through a computer-assisted permutation process. The "randomization test" gives the best results as the presence of a pronounced trend in the sequence of population estimates does not affect test results. The other non-parametric test, the "permutation test", gives reliable results only if the population fluctuates around a long-term equilibrium density. Both procedures are applied to three sets of data (Pukaskwa herd, Avalon herd, and a hypothetical example that represent quite divergent population trajectories over time.

  2. 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.

  3. 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.

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

    Science.gov (United States)

    Holland, J Nathaniel; DeAngelis, Donald L

    2010-05-01

    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.

  5. Density-dependent electron transport and precise modeling of GaN high electron mobility transistors

    Energy Technology Data Exchange (ETDEWEB)

    Bajaj, Sanyam, E-mail: bajaj.10@osu.edu; Shoron, Omor F.; Park, Pil Sung; Krishnamoorthy, Sriram; Akyol, Fatih; Hung, Ting-Hsiang [Department of Electrical and Computer Engineering, The Ohio State University, Columbus, Ohio 43210 (United States); Reza, Shahed; Chumbes, Eduardo M. [Raytheon Integrated Defense Systems, Andover, Massachusetts 01810 (United States); Khurgin, Jacob [Department of Electrical and Computer Engineering, Johns Hopkins University, Baltimore, Maryland 21218 (United States); Rajan, Siddharth [Department of Electrical and Computer Engineering, The Ohio State University, Columbus, Ohio 43210 (United States); Department of Material Science and Engineering, The Ohio State University, Columbus, Ohio 43210 (United States)

    2015-10-12

    We report on the direct measurement of two-dimensional sheet charge density dependence of electron transport in AlGaN/GaN high electron mobility transistors (HEMTs). Pulsed IV measurements established increasing electron velocities with decreasing sheet charge densities, resulting in saturation velocity of 1.9 × 10{sup 7 }cm/s at a low sheet charge density of 7.8 × 10{sup 11 }cm{sup −2}. An optical phonon emission-based electron velocity model for GaN is also presented. It accommodates stimulated longitudinal optical (LO) phonon emission which clamps the electron velocity with strong electron-phonon interaction and long LO phonon lifetime in GaN. A comparison with the measured density-dependent saturation velocity shows that it captures the dependence rather well. Finally, the experimental result is applied in TCAD-based device simulator to predict DC and small signal characteristics of a reported GaN HEMT. Good agreement between the simulated and reported experimental results validated the measurement presented in this report and established accurate modeling of GaN HEMTs.

  6. Density-dependent electron transport and precise modeling of GaN high electron mobility transistors

    International Nuclear Information System (INIS)

    Bajaj, Sanyam; Shoron, Omor F.; Park, Pil Sung; Krishnamoorthy, Sriram; Akyol, Fatih; Hung, Ting-Hsiang; Reza, Shahed; Chumbes, Eduardo M.; Khurgin, Jacob; Rajan, Siddharth

    2015-01-01

    We report on the direct measurement of two-dimensional sheet charge density dependence of electron transport in AlGaN/GaN high electron mobility transistors (HEMTs). Pulsed IV measurements established increasing electron velocities with decreasing sheet charge densities, resulting in saturation velocity of 1.9 × 10 7  cm/s at a low sheet charge density of 7.8 × 10 11  cm −2 . An optical phonon emission-based electron velocity model for GaN is also presented. It accommodates stimulated longitudinal optical (LO) phonon emission which clamps the electron velocity with strong electron-phonon interaction and long LO phonon lifetime in GaN. A comparison with the measured density-dependent saturation velocity shows that it captures the dependence rather well. Finally, the experimental result is applied in TCAD-based device simulator to predict DC and small signal characteristics of a reported GaN HEMT. Good agreement between the simulated and reported experimental results validated the measurement presented in this report and established accurate modeling of GaN HEMTs

  7. 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.

  8. Communication: Time-dependent optimized coupled-cluster method for multielectron dynamics

    Science.gov (United States)

    Sato, Takeshi; Pathak, Himadri; Orimo, Yuki; Ishikawa, Kenichi L.

    2018-02-01

    Time-dependent coupled-cluster method with time-varying orbital functions, called time-dependent optimized coupled-cluster (TD-OCC) method, is formulated for multielectron dynamics in an intense laser field. We have successfully derived the equations of motion for CC amplitudes and orthonormal orbital functions based on the real action functional, and implemented the method including double excitations (TD-OCCD) and double and triple excitations (TD-OCCDT) within the optimized active orbitals. The present method is size extensive and gauge invariant, a polynomial cost-scaling alternative to the time-dependent multiconfiguration self-consistent-field method. The first application of the TD-OCC method of intense-laser driven correlated electron dynamics in Ar atom is reported.

  9. Dispersal, density dependence, and population dynamics of a fungal microbe on leaf surfaces.

    Science.gov (United States)

    Woody, Scott T; Ives, Anthony R; Nordheim, Erik V; Andrews, John H

    2007-06-01

    Despite the ubiquity and importance of microbes in nature, little is known about their natural population dynamics, especially for those that occupy terrestrial habitats. Here we investigate the dynamics of the yeast-like fungus Aureobasidium pullulans (Ap) on apple leaves in an orchard. We asked three questions. (1) Is variation in fungal population density among leaves caused by variation in leaf carrying capacities and strong density-dependent population growth that maintains densities near carrying capacity? (2) Do resident populations have competitive advantages over immigrant cells? (3) Do Ap dynamics differ at different times during the growing season? To address these questions, we performed two experiments at different times in the growing season. Both experiments used a 2 x 2 factorial design: treatment 1 removed fungal cells from leaves to reveal density-dependent population growth, and treatment 2 inoculated leaves with an Ap strain engineered to express green fluorescent protein (GFP), which made it possible to track the fate of immigrant cells. The experiments showed that natural populations of Ap vary greatly in density due to sustained differences in carrying capacities among leaves. The maintenance of populations close to carrying capacities indicates strong density-dependent processes. Furthermore, resident populations are strongly competitive against immigrants, while immigrants have little impact on residents. Finally, statistical models showed high population growth rates of resident cells in one experiment but not in the other, suggesting that Ap experiences relatively "good" and "bad" periods for population growth. This picture of Ap dynamics conforms to commonly held, but rarely demonstrated, expectations of microbe dynamics in nature. It also highlights the importance of local processes, as opposed to immigration, in determining the abundance and dynamics of microbes on surfaces in terrestrial systems.

  10. Fast Time-Dependent Density Functional Theory Calculations of the X-ray Absorption Spectroscopy of Large Systems.

    Science.gov (United States)

    Besley, Nicholas A

    2016-10-11

    The computational cost of calculations of K-edge X-ray absorption spectra using time-dependent density functional (TDDFT) within the Tamm-Dancoff approximation is significantly reduced through the introduction of a severe integral screening procedure that includes only integrals that involve the core s basis function of the absorbing atom(s) coupled with a reduced quality numerical quadrature for integrals associated with the exchange and correlation functionals. The memory required for the calculations is reduced through construction of the TDDFT matrix within the absorbing core orbitals excitation space and exploiting further truncation of the virtual orbital space. The resulting method, denoted fTDDFTs, leads to much faster calculations and makes the study of large systems tractable. The capability of the method is demonstrated through calculations of the X-ray absorption spectra at the carbon K-edge of chlorophyll a, C 60 and C 70 .

  11. Covalent addition of chitosan to graphene sheets: Density functional theory explorations of quadrupole coupling constants

    Science.gov (United States)

    Mokhtari, Ali; Harismah, Kun; Mirzaei, Mahmoud

    2015-12-01

    Density functional theory (DFT) calculations have been performed to detect the stabilities and properties of chitosan-functionalized graphene and graphene-oxide structures (G-Chit and GO-Chit). The model systems with two different sizes of sheets have been optimized and the molecular and atomic properties have been evaluated for them. The results indicated that investigated G-Chit and GO-Chit structures could be considered as stable structures but with different properties. The properties for GO and GO-Chit structures are almost similar; however, they are different from the original G and G-Chit structures. The results also indicated that the properties could be also size-dependent, in which different molecular and atomic properties have been observed for the investigate G sheets.

  12. Isotope effect with energy-dependent density of states and impurities

    International Nuclear Information System (INIS)

    Williams, P.J.; Carbotte, J.P.

    1992-01-01

    We have calculated the total isotope coefficient β in a model where there is energy-dependent structure in the electronic density of states. We model the structure with a simple Lorentzian. In our calculation, doping has the effect of shifting the Fermi level and broadening the structure in the density of states. We have treated the dopants both as normal and as magnetic impurities. The asymmetry observed in the experimental data is found in our results. However, the complete range of values observed is difficult to reproduce. We question also whether the shifts in Fermi level required in such models are reasonable

  13. Excitation dependence of resonance line self-broadening at different atomic densities

    OpenAIRE

    Li, Hebin; Sautenkov, Vladimir A.; Rostovtsev, Yuri V.; Scully, Marlan O.

    2009-01-01

    We study the dipole-dipole spectral broadening of a resonance line at high atomic densities when the self-broadening dominates. The selective reflection spectrum of a weak probe beam from the interface of the cell window and rubidium vapor are recorded in the presence of a far-detuned pump beam. The excitation due to the pump reduces the self-broadening. We found that the self-broadening reduction dependence on the pump power is atomic density independent. These results provide experimental e...

  14. 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

  15. Multi-configuration time-dependent density-functional theory based on range separation

    DEFF Research Database (Denmark)

    Fromager, E.; Knecht, S.; Jensen, Hans Jørgen Aagaard

    2013-01-01

    Multi-configuration range-separated density-functional theory is extended to the time-dependent regime. An exact variational formulation is derived. The approximation, which consists in combining a long-range Multi-Configuration- Self-Consistent Field (MCSCF) treatment with an adiabatic short...... (srGGA) approximations. As expected, when modeling long-range interactions with the MCSCF model instead of the adiabatic Buijse-Baerends density-matrix functional as recently proposed by Pernal [J. Chem. Phys. 136, 184105 (2012)10.1063/1.4712019], the description of both the 1D doubly-excited state...

  16. Temperature- and density-dependent x-ray scattering in a low-Z plasma

    International Nuclear Information System (INIS)

    Brown, R.T.

    1976-06-01

    A computer program is described which calculates temperature- and density-dependent differential and total coherent and incoherent x-ray scattering cross sections for a low-Z scattering medium. Temperature and density are arbitrary within the limitations of the validity of local thermodynamic equilbrium, since ionic populations are calculated under this assumption. Scattering cross sections are calculated in the form factor approximation. The scattering medium may consist of any mixure of elements with Z less than or equal to 8, with this limitation imposed by the availability of atomic data

  17. Density dependence governs when population responses to multiple stressors are magnified or mitigated.

    Science.gov (United States)

    Hodgson, Emma E; Essington, Timothy E; Halpern, Benjamin S

    2017-10-01

    Population endangerment typically arises from multiple, potentially interacting anthropogenic stressors. Extensive research has investigated the consequences of multiple stressors on organisms, frequently focusing on individual life stages. Less is known about population-level consequences of exposure to multiple stressors, especially when exposure varies through life. We provide the first theoretical basis for identifying species at risk of magnified effects from multiple stressors across life history. By applying a population modeling framework, we reveal conditions under which population responses from stressors applied to distinct life stages are either magnified (synergistic) or mitigated. We find that magnification or mitigation critically depends on the shape of density dependence, but not the life stage in which it occurs. Stressors are always magnified when density dependence is linear or concave, and magnified or mitigated when it is convex. Using Bayesian numerical methods, we estimated the shape of density dependence for eight species across diverse taxa, finding support for all three shapes. © 2017 by the Ecological Society of America.

  18. The photonics collapse-revival's of intensity-dependent coupling of lambda atoms and fields

    International Nuclear Information System (INIS)

    Hajivandi, J.; Golshan, M. M.

    2007-01-01

    In this paper, we extend the intensity-dependent coupling of the interaction of two-level atoms and an electromagnetic field, originated by Sivakumar, to that of Λ-type atoms. In addition, we assume that the interaction occurs in a Kerr medium. In the present model we allow the Λ-type atom to interact with two quantized electromagnetic fields, one of which is initially coherent while the other one is not. We thus report the effect of such coupling and the medium on the collapse-revival's of the photonic mean numbers.

  19. 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.

  20. Magnetic reconstruction induced magnetoelectric coupling and spin-dependent tunneling in Ni/KNbO_3/Ni multiferroic tunnel junctions

    International Nuclear Information System (INIS)

    Zhang, Hu; Dai, Jian-Qing; Song, Yu-Min

    2016-01-01

    We investigate the magnetoelectric coupling and spin-polarized tunneling in Ni/KNbO_3/Ni multiferroic tunnel junctions with asymmetric interfaces based on density functional theory. The junctions have two stable polarization states. We predict a peculiar magnetoelectric effect in such junctions originating from the magnetic reconstruction of Ni near the KO-terminated interface. This reconstruction is induced by the reversal of the ferroelectric polarization of KNbO_3. Furthermore, the change in the magnetic ordering filters the spin-dependent current. This effect leads to a change in conductance by about two orders of magnitude. As a result we obtain a giant tunneling electroresistance effect. In addition, there exist sizable tunneling magnetoresistance effects for two polarization states. - Highlights: • We study the ME coupling and electron tunneling in Ni/KNbO_3/Ni junctions. • There is magnetic reconstruction of Ni atoms near the KO-terminated interface. • A peculiar magnetoelectric coupling effect is obtained. • Predicted giant tunneling electroresistance effects.

  1. 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.

  2. 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.

  3. 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

  4. A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane

    DEFF Research Database (Denmark)

    Paidarová, Ivana; Sauer, Stephan P. A.

    2012-01-01

    We have compared the performance of density functional theory (DFT) using five different exchange-correlation functionals with four coupled cluster theory based wave function methods in the calculation of geometrical derivatives of the polarizability tensor of methane. The polarizability gradient...

  5. 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

  6. Laboratory calibration of density-dependent lines in the extreme ultraviolet spectral region

    Science.gov (United States)

    Lepson, J. K.; Beiersdorfer, P.; Gu, M. F.; Desai, P.; Bitter, M.; Roquemore, L.; Reinke, M. L.

    2012-05-01

    We have been making spectral measurements in the extreme ultraviolet (EUV) from different laboratory sources in order to investigate the electron density dependence of various astrophysically important emission lines and to test the atomic models underlying the diagnostic line ratios. The measurement are being performed at the Livermore EBIT-I electron beam ion trap, the National Spherical Torus Experiment (NSTX) at Princeton, and the Alcator C-Mod tokamak at the Massachusetts Institute of Technology, which together span an electron density of four orders of magnitude and which allow us to test the various models at high and low density limits. Here we present measurements of Fe XXII and Ar XIV, which include new data from an ultra high resolution (λ/Δλ >4000) spectrometer at the EBIT-I facility. We found good agreement between the measurements and modeling calculations for Fe XXII, but poorer agreement for Ar XIV.

  7. Gender and Conflict Resolution Strategies in Spanish Teen Couples: Their Relationship With Jealousy and Emotional Dependency.

    Science.gov (United States)

    Perles, Fabiola; San Martín, Jesús; Canto, Jesús M

    2016-06-08

    Previous research has pointed to the need to address the study of violence in teen couples. However, research has not delved into the study of the variables related to the different types of violence employed by boys and girls. The purpose of this study was to test whether gender, jealousy, and dependency predict specific strategies for conflict resolution (psychological aggression and mild physical aggression). Another objective of the study was to test gender differences in the conflict resolution strategies used by Spanish teen couples and to test the association between these variables and jealousy and emotional dependency. A sample of 296 adolescent high school students between 14 and 19 years of age of both genders from the south of Spain participated in this study. Hierarchical regression models were used to estimate the relationship between psychological aggression and mild physical aggression, and jealousy, and dependency. Results showed that jealousy correlated with psychological aggression and mild physical aggression in girls but not in boys. Psychological aggression and mild physical aggression were associated with dependency in boys. Girls scored higher in psychological aggression and jealousy than did boys. Finally, the interaction between jealousy and dependency predicted psychological aggression only in girls. These results highlight the need to address the role of the interaction between dependence and jealousy in the types of violence employed in teen dating. However, it is necessary to delve into the gender differences and similarities to develop appropriate prevention programs. © The Author(s) 2016.

  8. Dependence of transmittance and group index on the coupling strength between constituents of a metamaterial

    International Nuclear Information System (INIS)

    Thuy Vu, Tran Thanh; Lee, Young Pak; Nguyen, Thanh Tung; Rhee, Joo Yull; Vu, Dinh Lam

    2011-01-01

    Recent studies on the coupling effects between constituent elements of metamaterials have opened up a new gateway to many fascinating electromagnetic properties and functionalities that cannot be explained by the uncoupled point of view. In this work, we numerically investigated, in a THz regime, the coupling between a cut wire and a split-ring resonator, which gives rise to an interesting phenomenon—the so-called electromagnetically induced transparency-like effect. The trade-off between the maximum transmittance of the transmission window and the group index, which depends on the coupling strength between constituent elements, was systematically studied. Furthermore, by characterizing this trade-off by the transmittance-delay product (figure of merit), a criterion for slow-light applications was provided

  9. 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...... than precipitation and other temperature-related variables (model weight > 3 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...

  10. Dependence of the electrical properties of defective single-walled carbon nanotubes on the vacancy density

    International Nuclear Information System (INIS)

    Luo Yu-Pin; Tien Li-Gan; Tsai Chuen-Horng; Lee Ming-Hsien; Li Feng-Yin

    2011-01-01

    The relationship between the electric properties and the vacancy density in single-walled carbon nanotubes has been investigated from first principles as well as the dependence of the influencing range of a vacancy in the nanotube on the nanotube chirality. Compared with the long-range interaction of the vacancies in a single-walled carbon nanotube with non-zero chiral angle, a much shorter interaction was found between vacancies in a zigzag single-walled carbon nanotube. In this study, we investigated the bandstructure fluctuations caused by the nanotube strain, which depends on both the vacancy density and the tube chirality. These theoretical results provide new insight to understand the relationship between the local deformation of a defective single-walled carbon nanotube and its measurable electronic properties. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  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. Coupled neutronics and thermal hydraulics of high density cores for FRM II

    Energy Technology Data Exchange (ETDEWEB)

    Breitkreutz, Harald

    2011-03-04

    According to the 'Verwaltungsvereinbarung zwischen Bund und Land vom 30.5.2003' and its updating on 13.11.2010, the Forschungs-Neutronenquelle Heinz Maier-Leibnitz, Frm II, has to convert its fuel element to an uranium enrichment which is significantly lower than the current 93%, in case this is economically reasonable and doesn't impact the reactor performance immoderate. In the framework of this conversion, new calculations regarding neutronics and thermal hydraulics for the anticipated core configurations have to be made. The computational power available nowadays allows for detailed 3D calculations, on the neutronic as well as on the thermal hydraulic side. In this context, a new program system, 'X{sup 2}', was developed. It couples the Monte Carlo code McnpX, the computational fluid dynamics code Cfx and the burn-up code sequence MonteBurns. The codes were modified and extended to meet the requirements of the coupled calculation concept. To verify the new program system, highly detailed calculations for the current fuel element were made and compared to simulations and measurements that were performed in the past. The results strengthen the works performed so far and show that the original, conservative approach overestimates all critical thermal hydraulic values. Using the CFD software, effects like the impact of the combs that fix the fuel plates and the pressure drop at the edges of the fuel plates were studied in great detail for the first time. Afterwards, a number of possible new fuel elements with lower enrichment, based on disperse and monolithic UMo (uranium with 8 wt.-% Mo) were analysed. A number of straight-forward conversion scenarios was discussed, showing that a further compaction of the fuel element, an extended cycle length or an increased reactor power is needed to compensate the flux loss, which is caused by the lower enrichment. This flux loss is in excess of 7%. The discussed new fuel elements include a 50

  13. Coupled neutronics and thermal hydraulics of high density cores for FRM II

    International Nuclear Information System (INIS)

    Breitkreutz, Harald

    2011-01-01

    According to the 'Verwaltungsvereinbarung zwischen Bund und Land vom 30.5.2003' and its updating on 13.11.2010, the Forschungs-Neutronenquelle Heinz Maier-Leibnitz, Frm II, has to convert its fuel element to an uranium enrichment which is significantly lower than the current 93%, in case this is economically reasonable and doesn't impact the reactor performance immoderate. In the framework of this conversion, new calculations regarding neutronics and thermal hydraulics for the anticipated core configurations have to be made. The computational power available nowadays allows for detailed 3D calculations, on the neutronic as well as on the thermal hydraulic side. In this context, a new program system, 'X 2 ', was developed. It couples the Monte Carlo code McnpX, the computational fluid dynamics code Cfx and the burn-up code sequence MonteBurns. The codes were modified and extended to meet the requirements of the coupled calculation concept. To verify the new program system, highly detailed calculations for the current fuel element were made and compared to simulations and measurements that were performed in the past. The results strengthen the works performed so far and show that the original, conservative approach overestimates all critical thermal hydraulic values. Using the CFD software, effects like the impact of the combs that fix the fuel plates and the pressure drop at the edges of the fuel plates were studied in great detail for the first time. Afterwards, a number of possible new fuel elements with lower enrichment, based on disperse and monolithic UMo (uranium with 8 wt.-% Mo) were analysed. A number of straight-forward conversion scenarios was discussed, showing that a further compaction of the fuel element, an extended cycle length or an increased reactor power is needed to compensate the flux loss, which is caused by the lower enrichment. This flux loss is in excess of 7%. The discussed new fuel elements include a 50% enriched disperse UMo core with

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

    International Nuclear Information System (INIS)

    Cherednikov, Igor O.

    2017-01-01

    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. 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.

  16. Temperature-dependence of Threshold Current Density-Length Product in Metallization Lines: A Revisit

    International Nuclear Information System (INIS)

    Duryat, Rahmat Saptono; Kim, Choong-Un

    2016-01-01

    One of the important phenomena in Electromigration (EM) is Blech Effect. The existence of Threshold Current Density-Length Product or EM Threshold has such fundamental and technological consequences in the design, manufacture, and testing of electronics. Temperature-dependence of Blech Product had been thermodynamically established and the real behavior of such interconnect materials have been extensively studied. The present paper reviewed the temperature-dependence of EM threshold in metallization lines of different materials and structure as found in relevant published articles. It is expected that the reader can see a big picture from the compiled data, which might be overlooked when it was examined in pieces. (paper)

  17. 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...

  18. Density dependence of electron mobility in the accumulation mode for fully depleted SOI films

    Energy Technology Data Exchange (ETDEWEB)

    Naumova, O. V., E-mail: naumova@isp.nsc.ru; Zaitseva, E. G.; Fomin, B. I.; Ilnitsky, M. A.; Popov, V. P. [Russian Academy of Sciences, Rzhanov Institute of Semiconductor Physics, Siberian Branch (Russian Federation)

    2015-10-15

    The electron mobility µ{sub eff} in the accumulation mode is investigated for undepleted and fully depleted double-gate n{sup +}–n–n{sup +} silicon-on-insulator (SOI) metal–oxide–semiconductor field-effect transistors (MOSFET). To determine the range of possible values of the mobility and the dominant scattering mechanisms in thin-film structures, it is proposed that the field dependence of the mobility µ{sub eff} be replaced with the dependence on the density N{sub e} of induced charge carriers. It is shown that the dependences µ{sub eff}(N{sub e}) can be approximated by the power functions µ{sub eff}(N{sub e}) ∝ N{sub e}{sup -n}, where the exponent n is determined by the chargecarrier scattering mechanism as in the mobility field dependence. The values of the exponent n in the dependences µ{sub eff}(N{sub e}) are determined when the SOI-film mode near one of its surfaces varies from inversion to accumulation. The obtained results are explained from the viewpoint of the electron-density redistribution over the SOI-film thickness and changes in the scattering mechanisms.

  19. On the numerical simulation of population dynamics with density-dependent migrations and the Allee effects

    International Nuclear Information System (INIS)

    Sweilam, H N; Khader, M M; Al-Bar, F R

    2008-01-01

    In this paper, the variational iteration method (VIM) and the Adomian decomposition method (ADM) are presented for the numerical simulation of the population dynamics model with density-dependent migrations and the Allee effects. The convergence of ADM is proved for the model problem. The results obtained by these methods are compared to the exact solution. It is found that these methods are always converges to the right solutions with high accuracy. Furthermore, VIM needs relative less computational work than ADM

  20. Cell-density-dependent lysis and sporulation of Myxococcus xanthus in agarose microbeads.

    OpenAIRE

    Rosenbluh, A; Nir, R; Sahar, E; Rosenberg, E

    1989-01-01

    Vegetative cells of Myxococcus xanthus were immobilized in 25-microns-diameter agarose microbeads and incubated in either growth medium or sporulation buffer. In growth medium, the cells multiplied, glided to the periphery, and then filled the beads. In sporulation buffer, up to 90% of the cells lysed and ca. 50% of the surviving cells formed resistant spores. A strong correlation between sporulation and cell lysis was observed; both phenomena were cell density dependent. Sporulation proficie...

  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

    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...... that spatial models can be used to re-examine classic questions regarding the presence and strength of density dependence in wild populations Read More: http://www.esajournals.org/doi/abs/10.1890/14-0739.1...

  2. 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.

  3. Exactly solvable quantum state reduction models with time-dependent coupling

    International Nuclear Information System (INIS)

    Brody, Dorje C; Constantinou, Irene C; Dear, James D C; Hughston, Lane P

    2006-01-01

    A closed-form solution to the energy-based stochastic Schroedinger equation with a time-dependent coupling is obtained. The solution is algebraic in character, and is expressed directly in terms of independent random data. The data consist of (i) a random variable H which has the distribution P(H=E i ) = π i , where π i is the transition probability vertical bar (ψ 0 vertical bar Φ i ) vertical bar 2 from the initial state vertical bar ψ 0 ) to the Lueders state vertical bar Φ i ) with energy E i , and (ii) an independent P-Brownian motion, where P is the physical probability measure associated with the dynamics of the reduction process. When the coupling is time independent, it is known that state reduction occurs asymptotically-that is to say, over an infinite time horizon. In the case of a time-dependent coupling, we show that if the magnitude of the coupling decreases sufficiently rapidly, then the energy variance will be reduced under the dynamics, but the state need not reach an energy eigenstate. This situation corresponds to the case of a 'partial' or 'incomplete' measurement of the energy. We also construct an example of a model where the opposite situation prevails, in which complete state reduction is achieved after the passage of a finite period of time

  4. The intercellular synchronization of Ca2+ oscillations evaluates Cx36-dependent coupling.

    Directory of Open Access Journals (Sweden)

    Sabine Bavamian

    Full Text Available Connexin36 (Cx36 plays an important role in insulin secretion by controlling the intercellular synchronization of Ca(2+ transients induced during stimulation. The lack of drugs acting on Cx36 channels is a major limitation in further unraveling the molecular mechanism underlying this effect. To screen for such drugs, we have developed an assay allowing for a semi-automatic, fluorimetric quantification of Ca(2+ transients in large populations of MIN6 cells. Here, we show that (1 compared to control cells, MIN6 cells with reduced Cx36 expression or function showed decreased synchrony of glucose-induced Ca(2+ oscillations; (2 glibenclamide, a sulphonylurea which promotes Cx36 junctions and coupling, increased the number of synchronous MIN6 cells, whereas quinine, an antimalarial drug which inhibits Cx36-dependent coupling, decreased this proportion; (3 several drugs were identified that altered the intercellular Ca(2+ synchronization, cell coupling and distribution of Cx36; (4 some of them also affected insulin content. The data indicate that the intercellular synchronization of Ca(2+ oscillations provides a reliable and non-invasive measurement of Cx36-dependent coupling, which is useful to identify novel drugs affecting the function of β-cells, neurons, and neuron-related cells that express Cx36.

  5. Temperature dependence of (+)-catechin pyran ring proton coupling constants as measured by NMR and modeled using GMMX search methodology

    Science.gov (United States)

    Fred L. Tobiason; Stephen S. Kelley; M. Mark Midland; Richard W. Hemingway

    1997-01-01

    The pyran ring proton coupling constants for (+)-catechin have been experimentally determined in deuterated methanol over a temperature range of 213 K to 313 K. The experimental coupling constants were simulated to 0.04 Hz on the average at a 90 percent confidence limit using a LAOCOON method. The temperature dependence of the coupling constants was reproduced from the...

  6. Deriving the coronal hole electron temperature: electron density dependent ionization / recombination considerations

    International Nuclear Information System (INIS)

    Doyle, John Gerard; Perez-Suarez, David; Singh, Avninda; Chapman, Steven; Bryans, Paul; Summers, Hugh; Savin, Daniel Wolf

    2010-01-01

    Comparison of appropriate theoretically derived line ratios with observational data can yield estimates of a plasma's physical parameters, such as electron density or temperature. The usual practice in the calculation of the line ratio is the assumption of excitation by electrons/protons followed by radiative decay. Furthermore, it is normal to use the so-called coronal approximation, i.e. one only considers ionization and recombination to and from the ground-state. A more accurate treatment is to include ionization/recombination to and from metastable levels. Here, we apply this to two lines from adjacent ionization stages, Mg IX 368 A and Mg X 625 A, which has been shown to be a very useful temperature diagnostic. At densities typical of coronal hole conditions, the difference between the electron temperature derived assuming the zero density limit compared with the electron density dependent ionization/recombination is small. This, however, is not the case for flares where the electron density is orders of magnitude larger. The derived temperature for the coronal hole at solar maximum is around 1.04 MK compared to just below 0.82 MK at solar minimum.

  7. 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

  8. Thermoplasticity of coupled bodies in the case of stress-dependent heat transfer

    Science.gov (United States)

    Kilikovskaya, O. A.

    1987-01-01

    The problem of the thermal stresses in coupled deformable bodies is formulated for the case where the heat-transfer coefficient at the common boundary depends on the stress-strain state of the bodies (e.g., is a function of the normal pressure at the common boundary). Several one-dimensional problems are solved in this formulation. Among these problems is the determination of the thermal stresses in an n-layer plate and in a two-layer cylinder.

  9. 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.

  10. Dependence of transformer ratio on the shaper weighting function in transformer-coupled low noise preamplifiers

    Energy Technology Data Exchange (ETDEWEB)

    Ripamonti, G.

    1987-10-01

    The optimum turn-ratio of transformers used for coupling large capacitance detectors to amplifiers is demonstrated to be dependent on the actual weighting function of the following shaper. As an example, the optimum finite cusp shaping with a flat top is considered. For this case, the optimum turn-ratio is found to be dependent on the flat top duration. As finite magnetizing inductance in real transformers produces diverging noise with unipolar shaping, flat-top tripolar zero-area shapers are also considered.

  11. Polarization-dependent interfacial coupling modulation of ferroelectric photovoltaic effect in PZT-ZnO heterostructures.

    Science.gov (United States)

    Pan, Dan-Feng; Bi, Gui-Feng; Chen, Guang-Yi; Zhang, Hao; Liu, Jun-Ming; Wang, Guang-Hou; Wan, Jian-Guo

    2016-03-08

    Recently, ferroelectric perovskite oxides have drawn much attention due to potential applications in the field of solar energy conversion. However, the power conversion efficiency of ferroelectric photovoltaic effect currently reported is far below the expectable value. One of the crucial problems lies in the two back-to-back Schottky barriers, which are formed at the ferroelectric-electrode interfaces and blocking most of photo-generated carriers to reach the outside circuit. Herein, we develop a new approach to enhance the ferroelectric photovoltaic effect by introducing the polarization-dependent interfacial coupling effect. Through inserting a semiconductor ZnO layer with spontaneous polarization into the ferroelectric ITO/PZT/Au film, a p-n junction with strong polarization-dependent interfacial coupling effect is formed. The power conversion efficiency of the heterostructure is improved by nearly two orders of magnitude and the polarization modulation ratio is increased about four times. It is demonstrated that the polarization-dependent interfacial coupling effect can give rise to a great change in band structure of the heterostructure, not only producing an aligned internal electric field but also tuning both depletion layer width and potential barrier height at PZT-ZnO interface. This work provides an efficient way in developing highly efficient ferroelectric-based solar cells and novel optoelectronic memory devices.

  12. Temperature dependence of the vibrational spectra of acetanilide: Davydov solitons or Fermi coupling

    Energy Technology Data Exchange (ETDEWEB)

    Johnston, C.T.; Swanson, B.I.

    1985-03-15

    The unusual temperature dependence of the amide-I region in the IR spectrum of acetanilide (C/sub 6/H/sub 5/NHCOCH/sub 3/) has recently been attributed to a self-trapped Davydov-like soliton. The temperature dependence of the single-crystal Raman scattering from acetanilide and its N-D and /sup 13/C-O substituted analogs in the phonon and internal mode regions has now been studied. The behavior of the amide-I region in the Raman spectra of the normal isotopic species is similar to that observed earlier in infrared studies. However, on the basis of results obtained from the N-D and /sup 13/C-O substituted species the unusual temperature dependence in the 1650 cm/sup -1/ region has been attributed to Fermi coupling of the amide-I fundamental and a combination band involving the in-plane N-H deformation and a low-frequency torsional mode. As temperature is lowered, the strong blue-shift of the torsional mode results in a commensurate blue-shift in the combination level thereby increasing the Fermi coupling. Temperature tuning of the Fermi coupling results in the anomalous intensity changes observed in the IR and Raman spectra of the amide-I region for the normal isotopic species. 20 references, 3 figures.

  13. Temperature dependence of the vibrational spectra of acetanilide: Davydov solitons or Fermi coupling?

    Science.gov (United States)

    Johnston, Clifford T.; Swanson, Basil I.

    1985-03-01

    The unusual temperature dependence of the amide-I region in the IR spectrum of acetanilide (C 6H 5NHCOCH 3) has recently been attributed to a self-trapped Davydov-like soliton. The temperature dependence of the single-crystal Raman scattering, from acetanilide and its ND and 13CO substituted analogs in the phonon and internal mode regions has now been studied. The behavior of the amide-I region in the Raman spectra of the normal isotopic species is similar to that observed earlier in infrared studies. However, on the basis of results obtained from the ND and 13CO substituted species the unusual temperature dependence in the 1650 cm -1 region has been attributed to Fermi coupling of the amide-I fundamental and a combination band involving the in-plane NH deformation and a low-frequency torsional mode. As temperature is lowered, the strong blue-shift of the torsional mode results in a commensurate blue-shift in the combination level thereby increasing the Fermi coupling. Temperature tuning of the Fermi coupling results in the anomalous intensity changes observed in the IR and Raman spectra of the amide-I region for the normal isotopic species.

  14. Dependence of the critical current density on the history of magnetic field and temperature

    International Nuclear Information System (INIS)

    Kuepfer, H.

    1976-08-01

    The dependence of the volume pinning force on different paths taken to arrive at a state (H,T) is investigated. The local magnetic induction is measured by means of an ac technique on samples with different Hsub(c), kappa, pinning centres and densities. Line pinning and a distorted flux line lattice are properties of those samples which show the above mentioned history dependence. Using the model of E.J. Kramer it is deduced the reason of the history effect is the dependence of the shear modulus on the defect structure of the flux line lattice. The differences occur in the lower field region and are also observed in materials with kappa approximately = 40 and large volume pinning forces. (orig.) [de

  15. 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.

  16. Calculation of exchange coupling constants in triply-bridged dinuclear Cu(II) compounds based on spin-flip constricted variational density functional theory.

    Science.gov (United States)

    Seidu, Issaka; Zhekova, Hristina R; Seth, Michael; Ziegler, Tom

    2012-03-08

    The performance of the second-order spin-flip constricted variational density functional theory (SF-CV(2)-DFT) for the calculation of the exchange coupling constant (J) is assessed by application to a series of triply bridged Cu(II) dinuclear complexes. A comparison of the J values based on SF-CV(2)-DFT with those obtained by the broken symmetry (BS) DFT method and experiment is provided. It is demonstrated that our methodology constitutes a viable alternative to the BS-DFT method. The strong dependence of the calculated exchange coupling constants on the applied functionals is demonstrated. Both SF-CV(2)-DFT and BS-DFT affords the best agreement with experiment for hybrid functionals.

  17. Strong orientation dependence of surface mass density profiles of dark haloes at large scales

    Science.gov (United States)

    Osato, Ken; Nishimichi, Takahiro; Oguri, Masamune; Takada, Masahiro; Okumura, Teppei

    2018-06-01

    We study the dependence of surface mass density profiles, which can be directly measured by weak gravitational lensing, on the orientation of haloes with respect to the line-of-sight direction, using a suite of N-body simulations. We find that, when major axes of haloes are aligned with the line-of-sight direction, surface mass density profiles have higher amplitudes than those averaged over all halo orientations, over all scales from 0.1 to 100 Mpc h-1 we studied. While the orientation dependence at small scales is ascribed to the halo triaxiality, our results indicate even stronger orientation dependence in the so-called two-halo regime, up to 100 Mpc h-1. The orientation dependence for the two-halo term is well approximated by a multiplicative shift of the amplitude and therefore a shift in the halo bias parameter value. The halo bias from the two-halo term can be overestimated or underestimated by up to {˜ } 30 per cent depending on the viewing angle, which translates into the bias in estimated halo masses by up to a factor of 2 from halo bias measurements. The orientation dependence at large scales originates from the anisotropic halo-matter correlation function, which has an elliptical shape with the axis ratio of ˜0.55 up to 100 Mpc h-1. We discuss potential impacts of halo orientation bias on other observables such as optically selected cluster samples and a clustering analysis of large-scale structure tracers such as quasars.

  18. 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.

  19. 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.

  20. Predator effects on reef fish settlement depend on predator origin and recruit density.

    Science.gov (United States)

    Benkwitt, Cassandra E

    2017-04-01

    During major life-history transitions, animals often experience high mortality rates due to predation, making predator avoidance particularly advantageous during these times. There is mixed evidence from a limited number of studies, however, regarding how predator presence influences settlement of coral-reef fishes and it is unknown how other potentially mediating factors, including predator origin (native vs. nonnative) or interactions among conspecific recruits, mediate the non-consumptive effects of predators on reef fish settlement. During a field experiment in the Caribbean, approximately 52% fewer mahogany snapper (Lutjanus mahogoni) recruited to reefs with a native predator (graysby grouper, Cephalopholis cruentata) than to predator-free control reefs and reefs with an invasive predator (red lionfish, Pterois volitans) regardless of predator diet. These results suggest that snapper recruits do not recognize nonnative lionfish as a threat. However, these effects depended on the density of conspecific recruits, with evidence that competition may limit the response of snapper to even native predators at the highest recruit densities. In contrast, there was no effect of predator presence or conspecific density on the recruitment of bicolor damselfish (Stegastes partitus). These context-dependent responses of coral-reef fishes to predators during settlement may influence individual survival and shape subsequent population and community dynamics. © 2017 by the Ecological Society of America.

  1. Spin-dependent level density in interacting Boson-Fermion-Fermion model of the Odd-Odd Nucleus 196Au

    International Nuclear Information System (INIS)

    Kabashi, S.; Bekteshi, S.; Ahmetaj, S.; Shaqiri, Z.

    2009-01-01

    The level density of the odd-odd nucleus 196 Au is investigated in the interacting boson-fermion-fermion model (IBFFM) which accounts for collectivity and complex interaction between quasiparticle and collective modes.The IBFFM spin-dependent level densities show high-spin reduction with respect to Bethe formula.This can be well accounted for by a modified spin-dependent level density formula. (authors)

  2. Shear-coupled grain-boundary migration dependence on normal strain/stress

    Science.gov (United States)

    Combe, N.; Mompiou, F.; Legros, M.

    2017-08-01

    In specific conditions, grain-boundary (GB) migration occurs in polycrystalline materials as an alternative vector of plasticity compared to the usual dislocation activity. The shear-coupled GB migration, the expected most efficient GB based mechanism, couples the GB motion to an applied shear stress. Stresses on GB in polycrystalline materials seldom have, however, a unique pure shear component. This work investigates the influence of a normal strain on the shear coupled migration of a Σ 13 (320 )[001 ] GB in a copper bicrystal using atomistic simulations. We show that the yield shear stress inducing the GB migration strongly depends on the applied normal stress. Beyond, the application of a normal stress on this GB qualitatively modifies the GB migration: while the Σ 13 (320 )[001 ] GB shear couples following the 〈110 〉 migration mode without normal stress, we report the observation of the 〈010 〉 mode under a sufficiently high tensile normal stress. Using the nudge elastic band method, we uncover the atomistic mechanism of this 〈010 〉 migration mode and energetically characterize it.

  3. Numerical Study of Frequency-dependent Seismoelectric Coupling in Partially-saturated Porous Media

    Directory of Open Access Journals (Sweden)

    Djuraev Ulugbek

    2017-01-01

    Full Text Available The seismoelectric phenomenon associated with propagation of seismic waves in fluid-saturated porous media has been studied for many decades. The method has a great potential to monitor subsurface fluid saturation changes associated with production of hydrocarbons. Frequency of the seismic source has a significant impact on measurement of the seismoelectric effects. In this paper, the effects of seismic wave frequency and water saturation on the seismoelectric response of a partially-saturated porous media is studied numerically. The conversion of seismic wave to electromagnetic wave was modelled by extending the theoretically developed seismoelectric coupling coefficient equation. We assumed constant values of pore radius and zeta-potential of 80 micrometers and 48 microvolts, respectively. Our calculations of the coupling coefficient were conducted at various water saturation values in the frequency range of 10 kHz to 150 kHz. The results show that the seismoelectric coupling is frequency-dependent and decreases exponentially when frequency increases. Similar trend is seen when water saturation is varied at different frequencies. However, when water saturation is less than about 0.6, the effect of frequency is significant. On the other hand, when the water saturation is greater than 0.6, the coupling coefficient shows monotonous trend when water saturation is increased at constant frequency.

  4. Using lagged dependence to identify (de)coupled surface and subsurface soil moisture values

    Science.gov (United States)

    Carranza, Coleen D. U.; van der Ploeg, Martine J.; Torfs, Paul J. J. F.

    2018-04-01

    Recent advances in radar remote sensing popularized the mapping of surface soil moisture at different spatial scales. Surface soil moisture measurements are used in combination with hydrological models to determine subsurface soil moisture values. However, variability of soil moisture across the soil column is important for estimating depth-integrated values, as decoupling between surface and subsurface can occur. In this study, we employ new methods to investigate the occurrence of (de)coupling between surface and subsurface soil moisture. Using time series datasets, lagged dependence was incorporated in assessing (de)coupling with the idea that surface soil moisture conditions will be reflected at the subsurface after a certain delay. The main approach involves the application of a distributed-lag nonlinear model (DLNM) to simultaneously represent both the functional relation and the lag structure in the time series. The results of an exploratory analysis using residuals from a fitted loess function serve as a posteriori information to determine (de)coupled values. Both methods allow for a range of (de)coupled soil moisture values to be quantified. Results provide new insights into the decoupled range as its occurrence among the sites investigated is not limited to dry conditions.

  5. Stagger angle dependence of inertial and elastic coupling in bladed disks

    Science.gov (United States)

    Crawley, E. F.; Mokadam, D. R.

    1984-01-01

    Conditions which necessitate the inclusion of disk and shaft flexibility in the analysis of blade response in rotating blade-disk-shaft systems are derived in terms of nondimensional parameters. A simple semianalytical Rayleigh-Ritz model is derived in which the disk possesses all six rigid body degrees of freedom, which are elastically constrained by the shaft. Inertial coupling by the rigid body motion of the disk on a flexible shaft and out-of-plane elastic coupling due to disk flexure are included. Frequency ratios and mass ratios, which depend on the stagger angle, are determined for three typical rotors: a first stage high-pressure core compressor, a high bypass ratio fan, and an advanced turboprop. The stagger angle controls the degree of coupling in the blade-disk system. In the blade-disk-shaft system, the stagger angle determines whether blade-disk motion couples principally to the out-of-plane or in-plane motion of the disk on the shaft. The Ritz analysis shows excellent agreement with experimental results.

  6. 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

    among taxa and regions. The average relationship is weak but significant (0.6% increase in area for a 10% increase in abundance), whereas only a small proportion of species–region combinations show a negative relationship (i.e. shrinking area when abundance increases). Approximately one...... for every 10% abundance increase) followed by Pleuronectiformes and Scorpaeniformes, and the Eastern Bering Sea shows a strong relationship between abundance and area occupied relative to other regions. We conclude that the BM explains a small but important portion of spatial dynamics for sea......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...

  7. 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)

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

    Science.gov (United States)

    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.

  9. Temperature dependent spin momentum densities in Ni-Mn-In alloys

    International Nuclear Information System (INIS)

    Ahuja, B L; Dashora, Alpa; Vadkhiya, L; Heda, N L; Priolkar, K R; Lobo, Nelson; Itou, M; Sakurai, Y; Chakrabarti, Aparna; Singh, Sanjay; Barman, S R

    2010-01-01

    The spin-dependent electron momentum densities in Ni 2 MnIn and Ni 2 Mn 1.4 In 0.6 shape memory alloy using magnetic Compton scattering with 182.2 keV circularly polarized synchrotron radiation are reported. The magnetic Compton profiles were measured at different temperatures ranging between 10 and 300 K. The profiles have been analyzed mainly in terms of Mn 3d electrons to determine their role in the formation of the total spin moment. We have also computed the spin polarized energy bands, partial and total density of states, Fermi surfaces and spin moments using full potential linearized augmented plane wave and spin polarized relativistic Korringa-Kohn-Rostoker methods. The total spin moments obtained from our magnetic Compton profile data are explained using both the band structure models. The present Compton scattering investigations are also compared with magnetization measurements.

  10. Complex temperature dependence of coupling and dissipation of cavity magnon polaritons from millikelvin to room temperature

    Science.gov (United States)

    Boventer, Isabella; Pfirrmann, Marco; Krause, Julius; Schön, Yannick; Kläui, Mathias; Weides, Martin

    2018-05-01

    Hybridized magnonic-photonic systems are key components for future information processing technologies such as storage, manipulation, or conversion of data both in the classical (mostly at room temperature) and quantum (cryogenic) regime. In this work, we investigate a yttrium-iron-garnet sphere coupled strongly to a microwave cavity over the full temperature range from 290 K to 30 mK . The cavity-magnon polaritons are studied from the classical to the quantum regimes where the thermal energy is less than one resonant microwave quanta, i.e., at temperatures below 1 K . We compare the temperature dependence of the coupling strength geff(T ) , describing the strength of coherent energy exchange between spin ensemble and cavity photon, to the temperature behavior of the saturation magnetization evolution Ms(T ) and find strong deviations at low temperatures. The temperature dependence of magnonic disspation is governed at intermediate temperatures by rare-earth impurity scattering leading to a strong peak at 40 K . The linewidth κm decreases to 1.2 MHz at 30 mK , making this system suitable as a building block for quantum electrodynamics experiments. We achieve an electromagnonic cooperativity in excess of 20 over the entire temperature range, with values beyond 100 in the millikelvin regime as well as at room temperature. With our measurements, spectroscopy on strongly coupled magnon-photon systems is demonstrated as versatile tool for spin material studies over large temperature ranges. Key parameters are provided in a single measurement, thus simplifying investigations significantly.

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    Sosa Vazquez, Xochitl A; Isborn, Christine M

    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.

  13. 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

  14. 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

  15. Temperature dependent magnetic coupling between ferromagnetic FeTaC layers in multilayer thin films

    International Nuclear Information System (INIS)

    Singh, Akhilesh Kumar; Hsu, Jen-Hwa; Perumal, Alagarsamy

    2016-01-01

    We report systematic investigations on temperature dependent magnetic coupling between ferromagnetic FeTaC layers and resulting magnetic properties of multilayer structured [FeTaC (~67 nm)/Ta(x nm)] 2 /FeTaC(~67 nm)] thin films, which are fabricated directly on thermally oxidized Si substrate. As-deposited amorphous films are post annealed at different annealing temperatures (T A =200, 300 and 400 °C). Structural analyzes reveal that the films annealed at T A ≤200 °C exhibit amorphous nature, while the films annealed above 200 °C show nucleation of nanocrystals at T A =300 °C and well-defined α-Fe nanocrystals with size of about 9 nm in amorphous matrix for 400 °C annealed films. Room temperature and temperature dependent magnetic hysteresis (M–H) loops reveal that magnetization reversal behaviors and magnetic properties are strongly depending on spacer layer thickness (x), T A and temperature. A large reduction in coercivity (H C ) was observed for the films annealed at 200 °C and correlated to relaxation of stress quenched in during the film deposition. On the other hand, the films annealed at 300 °C exhibit unusual variation of H C (T), i.e., a broad minimum in H C (T) vs T curve. This is caused by change in magnetic coupling between ferromagnetic layers having different microstructure. In addition, the broad minimum in the H C (T) curve shifts from 150 K for x=1 film to 80 K for x=4 film. High-temperature thermomagnetization data show a strong (significant) variation of Curie temperature (T C ) with T A (x). The multilayer films annealed at 200 °C exhibit low value of T C with a minimum of 350 K for x=4 film. But, the films annealed at 400 °C show largest T C with a maximum of 869 K for x=1 film. The observed results are discussed on the basis of variations in magnetic couplings between FeTaC layers, which are majorly driven by temperature, spacer layer thickness, annealing temperature and nature of interfaces. - Highlights: • Preparation and

  16. Time-dependent density functional calculation of the energy loss of antiprotons colliding with metallic nanoshells

    International Nuclear Information System (INIS)

    Quijada, M.; Borisov, A.G.; Muino, R.D.

    2008-01-01

    Time-dependent density functional theory is used to study the interaction between antiprotons and metallic nanoshells. The ground state electronic properties of the nanoshell are obtained in the jellium approximation. The energy lost by the antiproton during the collision is calculated and compared to that suffered by antiprotons traveling in metal clusters. The resulting energy loss per unit path length of material in thin nanoshells is larger than the corresponding quantity for clusters. It is shown that the collision process can be interpreted as the antiproton crossing of two nearly bi-dimensional independent metallic systems. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  17. Sequential double excitations from linear-response time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Mosquera, Martín A.; Ratner, Mark A.; Schatz, George C., E-mail: g-schatz@northwestern.edu [Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208 (United States); Chen, Lin X. [Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208 (United States); Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Ave., Lemont, Illinois 60439 (United States)

    2016-05-28

    Traditional UV/vis and X-ray spectroscopies focus mainly on the study of excitations starting exclusively from electronic ground states. However there are many experiments where transitions from excited states, both absorption and emission, are probed. In this work we develop a formalism based on linear-response time-dependent density functional theory to investigate spectroscopic properties of excited states. We apply our model to study the excited-state absorption of a diplatinum(II) complex under X-rays, and transient vis/UV absorption of pyrene and azobenzene.

  18. Stopping of deuterium in warm dense deuterium from Ehrenfest time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Magyar, R.J.; Shulenburger, L.; Baczewski, A.D. [Sandia National Laboratories - Multi-scale Physics 1444 MS 1322, Albuquerque, NM (United States)

    2016-06-15

    In these proceedings, we show that time-dependent density functional theory is capable of stopping calculations at the extreme conditions of temperature and pressure seen in warm dense matter. The accuracy of the stopping curves tends to be up to about 20% lower than empirical models that are in use. However, TDDFT calculations are free from fitting parameters and assumptions about the model form of the dielectric function. This work allows the simulation of ion stopping in many materials that are difficult to study experimentally. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  19. Density-Dependent Conformable Space-time Fractional Diffusion-Reaction Equation and Its Exact Solutions

    Science.gov (United States)

    Hosseini, Kamyar; Mayeli, Peyman; Bekir, Ahmet; Guner, Ozkan

    2018-01-01

    In this article, a special type of fractional differential equations (FDEs) named the density-dependent conformable fractional diffusion-reaction (DDCFDR) equation is studied. Aforementioned equation has a significant role in the modelling of some phenomena arising in the applied science. The well-organized methods, including the \\exp (-φ (\\varepsilon )) -expansion and modified Kudryashov methods are exerted to generate the exact solutions of this equation such that some of the solutions are new and have been reported for the first time. Results illustrate that both methods have a great performance in handling the DDCFDR equation.

  20. Multisensory representation of frequency across audition and touch: high density electrical mapping reveals early sensory-perceptual coupling.

    Science.gov (United States)

    Butler, John S; Foxe, John J; Fiebelkorn, Ian C; Mercier, Manuel R; Molholm, Sophie

    2012-10-31

    The frequency of environmental vibrations is sampled by two of the major sensory systems, audition and touch, notwithstanding that these signals are transduced through very different physical media and entirely separate sensory epithelia. Psychophysical studies have shown that manipulating frequency in audition or touch can have a significant cross-sensory impact on perceived frequency in the other sensory system, pointing to intimate links between these senses during computation of frequency. In this regard, the frequency of a vibratory event can be thought of as a multisensory perceptual construct. In turn, electrophysiological studies point to temporally early multisensory interactions that occur in hierarchically early sensory regions where convergent inputs from the auditory and somatosensory systems are to be found. A key question pertains to the level of processing at which the multisensory integration of featural information, such as frequency, occurs. Do the sensory systems calculate frequency independently before this information is combined, or is this feature calculated in an integrated fashion during preattentive sensory processing? The well characterized mismatch negativity, an electrophysiological response that indexes preattentive detection of a change within the context of a regular pattern of stimulation, served as our dependent measure. High-density electrophysiological recordings were made in humans while they were presented with separate blocks of somatosensory, auditory, and audio-somatosensory "standards" and "deviants," where the deviant differed in frequency. Multisensory effects were identified beginning at ∼200 ms, with the multisensory mismatch negativity (MMN) significantly different from the sum of the unisensory MMNs. This provides compelling evidence for preattentive coupling between the somatosensory and auditory channels in the cortical representation of frequency.

  1. Improved loop expansion for the effective potential of coupled boson-fermion systems at finite temperature and density

    International Nuclear Information System (INIS)

    Weiss, N.

    1983-01-01

    The effective potential V(phi) of a scalar field theory coupled to fermions is undefined near phi = 0 if the scalar field has a spontaneously broken symmetry. This shows up in a loop expansion as an imaginary part in V(phi) which persists to all temperatures and densities, even when the symmetry is restored. This paper presents a modification of the loop expansion which yields a real V(phi) whenever the one-loop fermion corrections restore the symmetry

  2. 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

  3. Control of the neurovascular coupling by nitric oxide-dependent regulation of astrocytic Ca2+ signaling

    Directory of Open Access Journals (Sweden)

    Manuel Francisco Muñoz

    2015-03-01

    Full Text Available Neuronal activity must be tightly coordinated with blood flow to keep proper brain function, which is achieved by a mechanism known as neurovascular coupling. Then, an increase in synaptic activity leads to a dilation of local parenchymal arterioles that matches the enhanced metabolic demand. Neurovascular coupling is orchestrated by astrocytes. These glial cells are located between neurons and the microvasculature, with the astrocytic endfeet ensheathing the vessels, which allows fine intercellular communication. The neurotransmitters released during neuronal activity reach astrocytic receptors and trigger a Ca2+ signaling that propagates to the endfeet, activating the release of vasoactive factors and arteriolar dilation. The astrocyte Ca2+ signaling is coordinated by gap junction channels and hemichannels formed by connexins (Cx43 and Cx30 and channels formed by pannexins (Panx-1. The neuronal activity-initiated Ca2+ waves are propagated among neighboring astrocytes directly via gap junctions or through ATP release via connexin hemichannels or pannexin channels. In addition, Ca2+ entry via connexin hemichannels or pannexin channels may participate in the regulation of the astrocyte signaling-mediated neurovascular coupling. Interestingly, nitric oxide (NO can activate connexin hemichannel by S-nitrosylation and the Ca2+-dependent NO-synthesizing enzymes endothelial NO synthase (eNOS and neuronal NOS (nNOS are expressed in astrocytes. Therefore, the astrocytic Ca2+ signaling triggered in neurovascular coupling may activate NO production, which, in turn, may lead to Ca2+ influx through hemichannel activation. Furthermore, NO release from the hemichannels located at astrocytic endfeet may contribute to the vasodilation of parenchymal arterioles. In this review, we discuss the mechanisms involved in the regulation of the astrocytic Ca2+ signaling that mediates neurovascular coupling, with a special emphasis in the possible participation of NO in

  4. 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.

  5. 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.

  6. On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

    International Nuclear Information System (INIS)

    Zarycz, M. Natalia C.; Provasi, Patricio F.; Sauer, Stephan P. A.

    2015-01-01

    It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH 4 , NH 3 , H 2 O, SiH 4 , PH 3 , SH 2 , C 2 H 2 , C 2 H 4 , and C 2 H 6 . The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states

  7. On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

    Energy Technology Data Exchange (ETDEWEB)

    Zarycz, M. Natalia C., E-mail: mnzarycz@gmail.com; Provasi, Patricio F., E-mail: patricio@unne.edu.ar [Department of Physics, University of Northeastern - CONICET, Av. Libertad 5500, Corrientes W3404AAS (Argentina); Sauer, Stephan P. A., E-mail: sauer@kiku.dk [Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø (Denmark)

    2015-12-28

    It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH{sub 4}, NH{sub 3}, H{sub 2}O, SiH{sub 4}, PH{sub 3}, SH{sub 2}, C{sub 2}H{sub 2}, C{sub 2}H{sub 4}, and C{sub 2}H{sub 6}. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.

  8. Time-dependent resonant tunnelling for parallel-coupled double quantum dots

    International Nuclear Information System (INIS)

    Dong Bing; Djuric, Ivana; Cui, H L; Lei, X L

    2004-01-01

    We derive the quantum rate equations for an Aharonov-Bohm interferometer with two vertically coupled quantum dots embedded in each of two arms by means of the nonequilibrium Green function in the sequential tunnelling regime. Based on these equations, we investigate time-dependent resonant tunnelling under a small amplitude irradiation and find that the resonant photon-assisted tunnelling peaks in photocurrent demonstrate a combination behaviour of Fano and Lorentzian resonances due to the interference effect between the two pathways in this parallel configuration, which is controllable by threading the magnetic flux inside this device

  9. Magnetic-field-dependent optical properties and interdot correlations in coupled quantum dots

    International Nuclear Information System (INIS)

    Bellucci, Devis; Troiani, Filippo; Goldoni, Guido; Molinari, Elisa

    2005-01-01

    We theoretically investigate the properties of neutral and charged excitons in vertically coupled quantum dots, as a function of the in-plane magnetic field. The single-particle states are computed by numerically solving the 3D effective-mass equation, while the neutral- and charged-exciton states are obtained by means of a configuration interaction approach. We show that the field determines an enhancement of the interdot correlations, resulting in unexpected carrier localization. The field effect on the excitonic binding energies is also discussed, and is shown to strongly depend on the charging

  10. 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.

  11. How important is self-consistency for the dDsC density dependent dispersion correction?

    Energy Technology Data Exchange (ETDEWEB)

    Brémond, Éric; Corminboeuf, Clémence, E-mail: clemence.corminboeuf@epfl.ch [Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne (Switzerland); Golubev, Nikolay [Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne (Switzerland); Department of Chemistry, M. V. Lomonosov Moscow State University, Moscow 119991 (Russian Federation); Steinmann, Stephan N., E-mail: sns25@duke.edu [Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne (Switzerland); Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States)

    2014-05-14

    The treatment of dispersion interactions is ubiquitous but computationally demanding for seamless ab initio approaches. A highly popular and simple remedy consists in correcting for the missing interactions a posteriori by adding an attractive energy term summed over all atom pairs to standard density functional approximations. These corrections were originally based on atom pairwise parameters and, hence, had a strong touch of empiricism. To overcome such limitations, we recently proposed a robust system-dependent dispersion correction, dDsC, that is computed from the electron density and that provides a balanced description of both weak inter- and intramolecular interactions. From the theoretical point of view and for the sake of increasing reliability, we here verify if the self-consistent implementation of dDsC impacts ground-state properties such as interaction energies, electron density, dipole moments, geometries, and harmonic frequencies. In addition, we investigate the suitability of the a posteriori scheme for molecular dynamics simulations, for which the analysis of the energy conservation constitutes a challenging tests. Our study demonstrates that the post-SCF approach in an excellent approximation.

  12. 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.

  13. 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.

  14. Exact-exchange time-dependent density-functional theory for static and dynamic polarizabilities

    International Nuclear Information System (INIS)

    Hirata, So; Ivanov, Stanislav; Bartlett, Rodney J.; Grabowski, Ireneusz

    2005-01-01

    Time-dependent density-functional theory (TDDFT) employing the exact-exchange functional has been formulated on the basis of the optimized-effective-potential (OEP) method of Talman and Shadwick for second-order molecular properties and implemented into a Gaussian-basis-set, trial-vector algorithm. The only approximation involved, apart from the lack of correlation effects and the use of Gaussian-type basis functions, was the consistent use of the adiabatic approximation in the exchange kernel and in the linear response function. The static and dynamic polarizabilities and their anisotropy predicted by the TDDFT with exact exchange (TDOEP) agree accurately with the corresponding values from time-dependent Hartree-Fock theory, the exact-exchange counterpart in the wave function theory. The TDOEP is free from the nonphysical asymptotic decay of the exchange potential of most conventional density functionals or from any other manifestations of the incomplete cancellation of the self-interaction energy. The systematic overestimation of the absolute values and dispersion of polarizabilities that plagues most conventional TDDFT cannot be seen in the TDOEP

  15. 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.

  16. 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.

  17. Relativistic time-dependent local-density approximation theory and applications to atomic physics

    International Nuclear Information System (INIS)

    Parpia, F.Z.

    1984-01-01

    A time-dependent linear-response theory appropriate to the relativistic local-density approximation (RLDA) to quantum electrodynamics (QED) is developed. The resulting theory, the relativistic time-dependent local-density approximation (RTDLDA) is specialized to the treatment of electric excitations in closed-shell atoms. This formalism is applied to the calculation of atomic photoionization parameters in the dipole approximation. The static-field limit of the RTDLDA is applied to the calculation of dipole polarizabilities. Extensive numerical calculations of the photoionization parameters for the rare gases neon, argon, krypton, and xenon, and for mercury from the RTDLDA are presented and compared in detail with the results of other theories, in particular the relativistic random-phase approximation (RRPA), and with experimental measurements. The predictions of the RTDLDA are comparable with the RRPA calculations made to date. This is remarkable in that the RTDLDA entails appreciably less computational effort. Finally, the dipole polarizabilities predicted by the static-field RTDLDA are compared with other determinations of these quantities. In view of its simplicity, the static-field RTDLDA demonstrates itself to be one of the most powerful theories available for the calculation of dipole polarizabilities

  18. Ecological change points: The strength of density dependence and the loss of history.

    Science.gov (United States)

    Ponciano, José M; Taper, Mark L; Dennis, Brian

    2018-05-01

    Change points in the dynamics of animal abundances have extensively been recorded in historical time series records. Little attention has been paid to the theoretical dynamic consequences of such change-points. Here we propose a change-point model of stochastic population dynamics. This investigation embodies a shift of attention from the problem of detecting when a change will occur, to another non-trivial puzzle: using ecological theory to understand and predict the post-breakpoint behavior of the population dynamics. The proposed model and the explicit expressions derived here predict and quantify how density dependence modulates the influence of the pre-breakpoint parameters into the post-breakpoint dynamics. Time series transitioning from one stationary distribution to another contain information about where the process was before the change-point, where is it heading and how long it will take to transition, and here this information is explicitly stated. Importantly, our results provide a direct connection of the strength of density dependence with theoretical properties of dynamic systems, such as the concept of resilience. Finally, we illustrate how to harness such information through maximum likelihood estimation for state-space models, and test the model robustness to widely different forms of compensatory dynamics. The model can be used to estimate important quantities in the theory and practice of population recovery. Copyright © 2018 Elsevier Inc. All rights reserved.

  19. Time-Dependent Close-Coupling Methods for Electron-Atom/Molecule Scattering

    International Nuclear Information System (INIS)

    Colgan, James

    2014-01-01

    The time-dependent close-coupling (TDCC) method centers on an accurate representation of the interaction between two outgoing electrons moving in the presence of a Coulomb field. It has been extensively applied to many problems of electrons, photons, and ions scattering from light atomic targets. Theoretical Description: The TDCC method centers on a solution of the time-dependent Schrödinger equation for two interacting electrons. The advantages of a time-dependent approach are two-fold; one treats the electron-electron interaction essentially in an exact manner (within numerical accuracy) and a time-dependent approach avoids the difficult boundary condition encountered when two free electrons move in a Coulomb field (the classic three-body Coulomb problem). The TDCC method has been applied to many fundamental atomic collision processes, including photon-, electron- and ion-impact ionization of light atoms. For application to electron-impact ionization of atomic systems, one decomposes the two-electron wavefunction in a partial wave expansion and represents the subsequent two-electron radial wavefunctions on a numerical lattice. The number of partial waves required to converge the ionization process depends on the energy of the incoming electron wavepacket and on the ionization threshold of the target atom or ion.

  20. 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.

  1. 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.)

  2. 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.)

  3. The effects of density dependent resource limitation on size of wild reindeer.

    Science.gov (United States)

    Skogland, Terje

    1983-11-01

    A density-dependent decrement in size for wild reindeer from 12 different Norwegian herds at 16 different densities was shown using lower jawbone-length as the criterion of size. This criterion was tested and found to adequately predict body size of both bucks and does. Lactation in does did not affect jaw length but significantly affected dressed weights.A decrement in the size of does as a result of gross density was found. This size decrement was further analysed in relation to the habitat densities in winter (R 2 =0.85) and in summer (R 2 =0.75) separately, in order to estimate the relative effects of each factor. For herds with adequate food in winter (no signs of overgrazing of lichens) density in relation to summer habitat and mires yielded the highest predictive power in a multiple regression. For herds with adequate summer pastures, densities per winter habitat and lichen volumes showed likewise a highly significant correlation. The inclusion of the lichen volume data in the regression increased its predictive power. The major effect of resource limitation was to delay the time of calving because a maternal carry-over effect allowed the calf a shorter period of growth to be completed during its first summer. Neonate size at birth was highly correlated with maternal size regardless of the mean calving date although the latter was significantly delayed for small-sized does in food resource-limited herds. Likewise the postnatal growth rate of all calves were not significantly different during 50 days postpartum regardless of maternal conditions in winter feeding. The summer growth rates of bucks ≧1 year did not vary significantly between herds. The age of maturity of food resource-limited does was delayed by one year and growth ceased after the initiation of reproduction. This shows that under conditions of limited resources the does with delayed births of calves allocated less energy to body growth simply because they had less time to replenish body

  4. 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

  5. The dependence of the counting efficiency of Marinelli beakers for environmental samples on the density of the samples

    International Nuclear Information System (INIS)

    Alfassi, Z.B.; Lavi, N.

    2005-01-01

    The effect of the density of the radioactive material packed in a Marinelli beaker on the counting efficiency was studied. It was found that for all densities (0.4-1.7g/cm 3) studied the counting efficiency (ε) fits the linear log-log dependence on the photon energy (E) above 200keV, i.e. obeying the equation ε=αE β (α, β-parameters). It was found that for each photon energy the counting efficiency is linearly dependent on the density (ρ) of the matrix. ε=a-bρ (a, b-parameters). The parameters of the linear dependence are energy dependent (linear log-log dependence), leading to a final equation for the counting efficiency of Marinelli beaker involving both density of the matrix and the photon energy: ε=α 1 .E β 1 -α 2 E β 2 ρ

  6. Angle-dependent quantum Otto heat engine based on coherent dipole-dipole coupling

    Science.gov (United States)

    Su, Shan-He; Luo, Xiao-Qing; Chen, Jin-Can; Sun, Chang-Pu

    2016-08-01

    Electromagnetic interactions between molecules or within a molecule have been widely observed in biological systems and exhibit broad application for molecular structural studies. Quantum delocalization of molecular dipole moments has inspired researchers to explore new avenues to utilize this physical effect for energy harvesting devices. Herein, we propose a simple model of the angle-dependent quantum Otto heat engine which seeks to facilitate the conversion of heat to work. Unlike previous studies, the adiabatic processes are accomplished by varying only the directions of the magnetic field. We show that the heat engine continues to generate power when the angle relative to the vector r joining the centres of coupled dipoles departs from the magic angle θm where the static coupling vanishes. A significant improvement in the device performance has to be attributed to the presence of the quantum delocalized levels associated with the coherent dipole-dipole coupling. These results obtained may provide a promising model for the biomimetic design and fabrication of quantum energy generators.

  7. Phase-dependent dynamic potential of magnetically coupled two-degree-of-freedom bistable energy harvester.

    Science.gov (United States)

    Kim, Pilkee; Nguyen, Minh Sang; Kwon, Ojin; Kim, Young-Jin; Yoon, Yong-Jin

    2016-09-28

    A system of magnetically coupled oscillators has been recently considered as a promising compact structure to integrate multiple bistable energy harvesters (BEHs), but its design is not straightforward owing to its varying potential energy pattern, which has not been understood completely yet. This study introduces the concept of phase-dependent dynamic potential in a magnetically coupled BEH system with two degrees of freedom (DOFs) to explain the underlying principle of the complicated dynamics of the system. Through theoretical simulations and analyses, two distinct dynamic regimes, called the out-of-phase and in-phase mode regimes in this report, are found to exist in the frequency regions of the 1 st and 2 nd primary intrawell resonances. For the out-of-phase mode regime, the frequency displacement (and output power) responses of the 2-DOF BEH system exhibit typical double-well dynamics, whereas for the in-phase mode regime, only single-well dynamics is observed though the system is statically bistable. These dynamic regimes are also revealed to be caused by the difference in the dynamic potential energy trajectories propagating on a high-dimensional potential energy surface. The present approach to the dynamics of the 2-DOF BEH system can be extended and applied to higher-DOF systems, which sheds light on compact and efficient designs of magnetically coupled BEH chain structures.

  8. 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

  9. The RF voltage dependence of the electron sheath heating in low pressure capacitively coupled rf discharges

    International Nuclear Information System (INIS)

    Buddemeier, U.; Kortshagen, U.; Pukropski, I.

    1995-01-01

    In low pressure capacitively coupled RF discharges two competitive electron heating mechanisms have been discussed for some time now. At low pressures the stochastic sheath heating and for somewhat higher pressures the Joule heating in the bulk plasma have been proposed. When the pressure is increased at constant RF current density a transition from concave electron distribution functions (EDF) with a pronounced cold electron group to convex EDFs with a missing strong population of cold electrons is found. This transition was interpreted as the transition from dominant stochastic to dominant Joule heating. However, a different interpretation has been given by Kaganovich and Tsendin, who attributed the concave shaped EDFs to the spatially inhomogeneous RF field in combination with the nonlocality of the EDF

  10. Time-dependent internal density functional theory formalism and Kohn-Sham scheme for self-bound systems

    International Nuclear Information System (INIS)

    Messud, Jeremie

    2009-01-01

    The stationary internal density functional theory (DFT) formalism and Kohn-Sham scheme are generalized to the time-dependent case. It is proven that, in the time-dependent case, the internal properties of a self-bound system (such as an atomic nuclei or a helium droplet) are all defined by the internal one-body density and the initial state. A time-dependent internal Kohn-Sham scheme is set up as a practical way to compute the internal density. The main difference from the traditional DFT formalism and Kohn-Sham scheme is the inclusion of the center-of-mass correlations in the functional.

  11. Energy landscapes of nucleophilic substitution reactions: a comparison of density functional theory and coupled cluster methods

    NARCIS (Netherlands)

    Swart, M.; Sola, M.; Bickelhaupt, F.M.

    2007-01-01

    We have carried out a detailed evaluation of the performance of all classes of density functional theory (DFT) for describing the potential energy surface (PES) of a wide range of nucleophilic substitution (S

  12. Investigation of the field dependent spin structure of exchange coupled magnetic heterostructures

    International Nuclear Information System (INIS)

    Gurieva, Tatiana

    2016-05-01

    This thesis describes the investigation of the field dependent magnetic spin structure of an antiferromagnetically (AF) coupled Fe/Cr heterostructure sandwiched between a hardmagnetic FePt buffer layer and a softmagnetic Fe top layer. The depth-resolved experimental studies of this system were performed via Magneto-optical Kerr effect (MOKE), Vibrating Sample Magnetometry (VSM) and various measuring methods based on nuclear resonant scattering (NRS) technique. Nucleation and evolution of the magnetic spiral structure in the AF coupled Fe/Cr multilayer structure in an azimuthally rotating external magnetic field were observed using NRS. During the experiment a number of time-dependent magnetic side effects (magnetic after-effect, domain-wall creep effect) caused by the non-ideal structure of a real sample were observed and later explained. Creation of the magnetic spiral structure in rotating external magnetic field was simulated using a one-dimensional micromagnetic model.The cross-sectional magnetic X-ray diffraction technique was conceived and is theoretically described in the present work. This method allows to determine the magnetization state of an individual layer in the magnetic heterostructure. It is also applicable in studies of the magnetic structure of tiny samples where conventional x-ray reflectometry fails.

  13. Determination of electron density and temperature in a capacitively coupled RF discharge in neon by OES complemented with a CR model

    Energy Technology Data Exchange (ETDEWEB)

    Navratil, Z; Dvorak, P; Trunec, D [Department of Physical Electronics, Faculty of Science, Masaryk University, Kotlarska 2, 611 37 Brno (Czech Republic); Brzobohaty, O, E-mail: zdenek@physics.muni.c [Institute of Scientific Instruments of the ASCR, v.v.i., Academy of Sciences of the Czech Republic, Kralovopolska 147, 612 64 Brno (Czech Republic)

    2010-12-22

    A method of determination of electron temperature and electron density in plasmas based on optical emission spectroscopy complemented with collisional-radiative modelling (OES/CRM) was studied in this work. A radiofrequency (13.56 MHz) capacitively coupled discharge in neon at 10 Pa was investigated by intensity calibrated optical emission spectroscopy. The absolute intensities of neon transitions between 3p and 3s states were fitted with a collisional-radiative (CR) model in order to determine the electron temperature and electron density. Measuring techniques such as imaging with an ICCD camera were adopted for supplementary diagnostics. The obtained results were compared with the results of compensated Langmuir probe measurement and one-dimensional particle-in-cell/Monte Carlo (PIC/MC) simulation. The results of OES/CRM and PIC/MC method were in close agreement in the case of electron temperature in the vicinity of a driven electrode. The determined value of electron temperature was about 8 eV. In bulk plasma, the measured spectra were not satisfactorily fitted. In the case of electron density only relative agreement was obtained between OES/CRM and Langmuir probe measurement; the absolute values differed by a factor of 5. The axial dependence of electron density calculated by PIC/MC was distinct from them, reaching the maximum values between the results of the other two methods. The investigation of power dependence of plasma parameters close to the driven electrode showed a decrease in electron temperature and an increase in electron density together with increasing incoming RF power. The calculated spectra fitted very well the measured spectra in this discharge region.

  14. Partitioning the sources of demographic variation reveals density-dependent nest predation in an island bird population.

    Science.gov (United States)

    Sofaer, Helen R; Sillett, T Scott; Langin, Kathryn M; Morrison, Scott A; Ghalambor, Cameron K

    2014-07-01

    Ecological factors often shape demography through multiple mechanisms, making it difficult to identify the sources of demographic variation. In particular, conspecific density can influence both the strength of competition and the predation rate, but density-dependent competition has received more attention, particularly among terrestrial vertebrates and in island populations. A better understanding of how both competition and predation contribute to density-dependent variation in fecundity can be gained by partitioning the effects of density on offspring number from its effects on reproductive failure, while also evaluating how biotic and abiotic factors jointly shape demography. We examined the effects of population density and precipitation on fecundity, nest survival, and adult survival in an insular population of orange-crowned warblers (Oreothlypis celata) that breeds at high densities and exhibits a suite of traits suggesting strong intraspecific competition. Breeding density had a negative influence on fecundity, but it acted by increasing the probability of reproductive failure through nest predation, rather than through competition, which was predicted to reduce the number of offspring produced by successful individuals. Our results demonstrate that density-dependent nest predation can underlie the relationship between population density and fecundity even in a high-density, insular population where intraspecific competition should be strong.

  15. Continuum corrections to the level density and its dependence on excitation energy, n-p asymmetry, and deformation

    International Nuclear Information System (INIS)

    Charity, R.J.; Sobotka, L.G.

    2005-01-01

    In the independent-particle model, the nuclear level density is determined from the neutron and proton single-particle level densities. The single-particle level density for the positive-energy continuum levels is important at high excitation energies for stable nuclei and at all excitation energies for nuclei near the drip lines. This single-particle level density is subdivided into compound-nucleus and gas components. Two methods are considered for this subdivision: In the subtraction method, the single-particle level density is determined from the scattering phase shifts. In the Gamov method, only the narrow Gamov states or resonances are included. The level densities calculated with these two methods are similar; both can be approximated by the backshifted Fermi-gas expression with level-density parameters that are dependent on A, but with very little dependence on the neutron or proton richness of the nucleus. However, a small decrease in the level-density parameter is predicted for some nuclei very close to the drip lines. The largest difference between the calculations using the two methods is the deformation dependence of the level density. The Gamov method predicts a very strong peaking of the level density at sphericity for high excitation energies. This leads to a suppression of deformed configurations and, consequently, the fission rate predicted by the statistical model is reduced in the Gamov method

  16. 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.

  17. Intensity-dependent resonant transmission of x-rays in solid-density aluminum plasma

    Science.gov (United States)

    Cho, M. S.; Chung, H.-K.; Cho, B. I.

    2018-05-01

    X-ray free-electron lasers (XFELs) provide unique opportunities to generate and investigate dense plasmas. The absorption and transmission properties of x-ray photons in dense plasmas are important in characterizing the state of the plasmas. Experimental evidence shows that the transmission of x-ray photons through dense plasmas depends greatly on the incident XFEL intensity. Here, we present a detailed analysis of intensity-dependent x-ray transmission in solid-density aluminum using collisional-radiative population kinetics calculations. Reverse saturable absorption (RSA), i.e., an increase in x-ray absorption with intensity has been observed for photon energies below the K-absorption edge and in the intensity range of 1016-1017 W/cm2 for XFEL photons with 1487 eV. At higher intensities, a transition from RSA to saturable absorption (SA) is predicted; thus, the x-ray absorption decreases with intensity above a threshold value. For XFEL photon energies of 1501 eV and 1515 eV, the transition from RSA to SA occurs at XFEL intensities between 1017-1018 W/cm2. Electron temperatures are predicted to be in the range of 30-50 eV for the given experimental conditions. Detailed population kinetics of the charge states explains the intensity-dependent absorption of x-ray photons and the fast modulation of XFEL pulses for both RSA and SA.

  18. ATP-dependent chromatin remodeling and histone binding by the Cockayne syndrome B DNA repair-transcription coupling factor.

    NARCIS (Netherlands)

    E. Citterio (Elisabetta); V. van den Boom (Vincent); G. Schnitzler; R. Kanaar (Roland); E. Bonte (Edgar); R.E. Kingston; J.H.J. Hoeijmakers (Jan); W. Vermeulen (Wim)

    2000-01-01

    textabstractThe Cockayne syndrome B protein (CSB) is required for coupling DNA excision repair to transcription in a process known as transcription-coupled repair (TCR). Cockayne syndrome patients show UV sensitivity and severe neurodevelopmental abnormalities. CSB is a DNA-dependent ATPase of the

  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. 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

  2. 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.)

  3. PDZ domain-mediated interactions of G protein-coupled receptors with postsynaptic density protein 95

    DEFF Research Database (Denmark)

    Møller, Thor C; Wirth, Volker F; Roberts, Nina Ingerslev

    2013-01-01

    G protein-coupled receptors (GPCRs) constitute the largest family of membrane proteins in the human genome. Their signaling is regulated by scaffold proteins containing PDZ domains, but although these interactions are important for GPCR function, they are still poorly understood. We here present...

  4. Battery-powered pulsed high density inductively coupled plasma source for pre-ionization in laboratory astrophysics experiments.

    Science.gov (United States)

    Chaplin, Vernon H; Bellan, Paul M

    2015-07-01

    An electrically floating radiofrequency (RF) pre-ionization plasma source has been developed to enable neutral gas breakdown at lower pressures and to access new experimental regimes in the Caltech laboratory astrophysics experiments. The source uses a customized 13.56 MHz class D RF power amplifier that is powered by AA batteries, allowing it to safely float at 3-6 kV with the electrodes of the high voltage pulsed power experiments. The amplifier, which is capable of 3 kW output power in pulsed (<1 ms) operation, couples electrical energy to the plasma through an antenna external to the 1.1 cm radius discharge tube. By comparing the predictions of a global equilibrium discharge model with the measured scalings of plasma density with RF power input and axial magnetic field strength, we demonstrate that inductive coupling (rather than capacitive coupling or wave damping) is the dominant energy transfer mechanism. Peak ion densities exceeding 5 × 10(19) m(-3) in argon gas at 30 mTorr have been achieved with and without a background field. Installation of the pre-ionization source on a magnetohydrodynamically driven jet experiment reduced the breakdown time and jitter and allowed for the creation of hotter, faster argon plasma jets than was previously possible.

  5. Integration of Density Dependence and Concentration Response Models Provides an Ecologically Relevant Assessment of Populations Exposed to Toxicants

    Science.gov (United States)

    The assessment of toxic exposure on wildlife populations involves the integration of organism level effects measured in toxicity tests (e.g., chronic life cycle) and population models. These modeling exercises typically ignore density dependence, primarily because information on ...

  6. 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; 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.; Janik, David; Johnson, Daniel J.; Kenfack, David; Korte, Lisa; Kral, Kamil; Larson, Andrew J.; Lutz, James A.; McMahon, Sean M.; McShea, William J.; Memiaghe, Herve 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. Sebastian; Thomas, Duncan W.; Turner, Benjamin L.; Vela Diaz, Dilys M.; Vrska, Tomas; Weiblen, George D.; Wolf, Amy; Yap, Sandra; Myers, Jonathan A.

    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 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.

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

    International Nuclear Information System (INIS)

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

    2011-01-01

    We observe two-body loss of 3 P 0 87 Sr 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 1 S 0 - 3 P 0 transition as density increases and Rabi frequency decreases, which suggests the presence of strong interactions in our dynamically driven many-body system.

  8. A time-dependent density functional theory investigation of plasmon resonances of linear Au atomic chains

    International Nuclear Information System (INIS)

    Liu Dan-Dan; Zhang Hong

    2011-01-01

    We report theoretical studies on the plasmon resonances in linear Au atomic chains by using ab initio time-dependent density functional theory. The dipole responses are investigated each as a function of chain length. They converge into a single resonance in the longitudinal mode but split into two transverse modes. As the chain length increases, the longitudinal plasmon mode is redshifted in energy while the transverse modes shift in the opposite direction (blueshifts). In addition, the energy gap between the two transverse modes reduces with chain length increasing. We find that there are unique characteristics, different from those of other metallic chains. These characteristics are crucial to atomic-scale engineering of single-molecule sensing, optical spectroscopy, and so on. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  9. 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.

  10. Spatial, temporal, and density-dependent components of habitat quality for a desert owl.

    Directory of Open Access Journals (Sweden)

    Aaron D Flesch

    Full Text Available Spatial variation in resources is a fundamental driver of habitat quality but the realized value of resources at any point in space may depend on the effects of conspecifics and stochastic factors, such as weather, which vary through time. We evaluated the relative and combined effects of habitat resources, weather, and conspecifics on habitat quality for ferruginous pygmy-owls (Glaucidium brasilianum in the Sonoran Desert of northwest Mexico by monitoring reproductive output and conspecific abundance over 10 years in and around 107 territory patches. Variation in reproductive output was much greater across space than time, and although habitat resources explained a much greater proportion of that variation (0.70 than weather (0.17 or conspecifics (0.13, evidence for interactions among each of these components of the environment was strong. Relative to habitat that was persistently low in quality, high-quality habitat buffered the negative effects of conspecifics and amplified the benefits of favorable weather, but did not buffer the disadvantages of harsh weather. Moreover, the positive effects of favorable weather at low conspecific densities were offset by intraspecific competition at high densities. Although realized habitat quality declined with increasing conspecific density suggesting interference mechanisms associated with an Ideal Free Distribution, broad spatial heterogeneity in habitat quality persisted. Factors linked to food resources had positive effects on reproductive output but only where nest cavities were sufficiently abundant to mitigate the negative effects of heterospecific enemies. Annual precipitation and brooding-season temperature had strong multiplicative effects on reproductive output, which declined at increasing rates as drought and temperature increased, reflecting conditions predicted to become more frequent with climate change. Because the collective environment influences habitat quality in complex ways

  11. 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

    2018-04-23

    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

  12. 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.

  13. Density-dependent effective baryon–baryon interaction from chiral three-baryon forces

    Energy Technology Data Exchange (ETDEWEB)

    Petschauer, Stefan, E-mail: stefan.petschauer@ph.tum.de [Physik Department, Technische Universität München, D-85747 Garching (Germany); Haidenbauer, Johann [Institute for Advanced Simulation, Institut für Kernphysik and Jülich Center for Hadron Physics, Forschungszentrum Jülich, D-52425 Jülich (Germany); Kaiser, Norbert [Physik Department, Technische Universität München, D-85747 Garching (Germany); Meißner, Ulf-G. [Institute for Advanced Simulation, Institut für Kernphysik and Jülich Center for Hadron Physics, Forschungszentrum Jülich, D-52425 Jülich (Germany); Helmholtz-Institut für Strahlen- und Kernphysik, Universität Bonn, D-53115 Bonn (Germany); Bethe Center for Theoretical Physics, Universität Bonn, D-53115 Bonn (Germany); Weise, Wolfram [Physik Department, Technische Universität München, D-85747 Garching (Germany)

    2017-01-15

    A density-dependent effective potential for the baryon–baryon interaction in the presence of the (hyper)nuclear medium is constructed, based on the leading (irreducible) three-baryon forces derived within SU(3) chiral effective field theory. We evaluate the contributions from three classes: contact terms, one-pion exchange and two-pion exchange. In the strangeness-zero sector we recover the known result for the in-medium nucleon–nucleon interaction. Explicit expressions for the ΛN in-medium potential in (asymmetric) nuclear matter are presented. Our results are suitable for implementation into calculations of (hyper)nuclear matter. In order to estimate the low-energy constants of the leading three-baryon forces we introduce the decuplet baryons as explicit degrees of freedom and construct the relevant terms in the minimal non-relativistic Lagrangian. With these, the constants are estimated through decuplet saturation. Utilizing this approximation we provide numerical results for the effect of the three-body force in symmetric nuclear matter and pure neutron matter on the ΛN interaction. A moderate repulsion that increases with density is found in comparison to the free ΛN interaction.

  14. Thermodynamics of strange quark matter with the density-dependent bag constant

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    The thermodynamics of strange quark matter with density dependent bag constant are studied self-consistently in the framework of the general ensemble theory and the MIT bag model.In our treatment,an additional term is found in the expression of pressure.With the additional term,the zero pressure locates exactly at the lowest energy state,indicating that our treatment is a self-consistently thermodynamic treatment.The self-consistent equations of state of strange quark matter in both the normal and color-flavor-locked phase are derived.They are both softer than the inconsistent ones.Strange stars in both the normal and color-flavor locked phase have smaller masses and radii in our treatment.It is also interesting to find that the energy density at a star surface in our treatment is much higher than that in the inconsistent treatment for both phases.Consequently,the surface properties and the corresponding observational properties of strange stars in our treatment are different from those in the inconsistent treatment.

  15. Thermodynamics of strange quark matter with the density-dependent bag constant

    Institute of Scientific and Technical Information of China (English)

    ZHU MingFeng; LIU GuangZhou; YU Zi; XU Yan; SONG WenTao

    2009-01-01

    The thermodynamics of strange quark matter with density dependent bag constant are studied selfconsistently in the framework of the general ensemble theory and the MIT bag model.In our treatment,an additional term Is found in the expression of pressure.With the additional term,the zero pressure locates exactly at the lowest energy state,Indicating that our treatment is a self-consistently thermodynamic treatment.The self-consistent equations of state of strange quark matter in both the normal and color-flavor-locked phase are derived.They are both softer than the inconsistent ones.Strange stars in both the normal and color-flavor locked phase have smaller masses and radii in our treatment.It is also interesting to find that the energy density at a star surface in our treatment is much higher than that In the inconsistent treatment for both phases.Consequently,the surface properties and the corresponding observational properties of strange stars in our treatment are different from those in the inconsistent treatment.

  16. Lagrangian analysis of two-phase hydrodynamic and nuclear-coupled density-wave oscillations

    International Nuclear Information System (INIS)

    Lahey, R.T. Jr.; Yadigaroglu, G.

    1974-01-01

    The mathematical technique known as the ''method of characteristics'' has been used to construct an exact, analytical solution to predict the onset of density-wave oscillations in diabatic two-phase systems, such as Boiling Water Nuclear Reactors (BWR's). Specifically, heater wall dynamics, boiling boundary dynamics and nuclear kinetics have been accounted for in this analysis. Emphasis is placed on giving the reader a clear physical understanding of the phenomena of two-phase density-wave oscillations. Explanations are presented in terms of block diagram logic, and phasor representations of the various pressure drop perturbations are given. (U.S.)

  17. 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.

  18. Temperature dependent magnetic coupling between ferromagnetic FeTaC layers in multilayer thin films

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Akhilesh Kumar [Department of Physics, Indian Institute of Technology Guwahati, Guwahati 781039 (India); Department of Physics, National Taiwan University, Taipei 10617, Taiwan (China); Hsu, Jen-Hwa [Department of Physics, National Taiwan University, Taipei 10617, Taiwan (China); Perumal, Alagarsamy, E-mail: perumal@iitg.ernet.in [Department of Physics, Indian Institute of Technology Guwahati, Guwahati 781039 (India)

    2016-11-15

    We report systematic investigations on temperature dependent magnetic coupling between ferromagnetic FeTaC layers and resulting magnetic properties of multilayer structured [FeTaC (~67 nm)/Ta(x nm)]{sub 2}/FeTaC(~67 nm)] thin films, which are fabricated directly on thermally oxidized Si substrate. As-deposited amorphous films are post annealed at different annealing temperatures (T{sub A}=200, 300 and 400 °C). Structural analyzes reveal that the films annealed at T{sub A}≤200 °C exhibit amorphous nature, while the films annealed above 200 °C show nucleation of nanocrystals at T{sub A}=300 °C and well-defined α-Fe nanocrystals with size of about 9 nm in amorphous matrix for 400 °C annealed films. Room temperature and temperature dependent magnetic hysteresis (M–H) loops reveal that magnetization reversal behaviors and magnetic properties are strongly depending on spacer layer thickness (x), T{sub A} and temperature. A large reduction in coercivity (H{sub C}) was observed for the films annealed at 200 °C and correlated to relaxation of stress quenched in during the film deposition. On the other hand, the films annealed at 300 °C exhibit unusual variation of H{sub C}(T), i.e., a broad minimum in H{sub C}(T) vs T curve. This is caused by change in magnetic coupling between ferromagnetic layers having different microstructure. In addition, the broad minimum in the H{sub C}(T) curve shifts from 150 K for x=1 film to 80 K for x=4 film. High-temperature thermomagnetization data show a strong (significant) variation of Curie temperature (T{sub C}) with T{sub A} (x). The multilayer films annealed at 200 °C exhibit low value of T{sub C} with a minimum of 350 K for x=4 film. But, the films annealed at 400 °C show largest T{sub C} with a maximum of 869 K for x=1 film. The observed results are discussed on the basis of variations in magnetic couplings between FeTaC layers, which are majorly driven by temperature, spacer layer thickness, annealing temperature and

  19. Synchronization of Coupled Different Chaotic FitzHugh-Nagumo Neurons with Unknown Parameters under Communication-Direction-Dependent Coupling

    Directory of Open Access Journals (Sweden)

    Muhammad Iqbal

    2014-01-01

    Full Text Available This paper investigates the chaotic behavior and synchronization of two different coupled chaotic FitzHugh-Nagumo (FHN neurons with unknown parameters under external electrical stimulation (EES. The coupled FHN neurons of different parameters admit unidirectional and bidirectional gap junctions in the medium between them. Dynamical properties, such as the increase in synchronization error as a consequence of the deviation of neuronal parameters for unlike neurons, the effect of difference in coupling strengths caused by the unidirectional gap junctions, and the impact of large time-delay due to separation of neurons, are studied in exploring the behavior of the coupled system. A novel integral-based nonlinear adaptive control scheme, to cope with the infeasibility of the recovery variable, for synchronization of two coupled delayed chaotic FHN neurons of different and unknown parameters under uncertain EES is derived. Further, to guarantee robust synchronization of different neurons against disturbances, the proposed control methodology is modified to achieve the uniformly ultimately bounded synchronization. The parametric estimation errors can be reduced by selecting suitable control parameters. The effectiveness of the proposed control scheme is illustrated via numerical simulations.

  20. Synchronization of coupled different chaotic FitzHugh-Nagumo neurons with unknown parameters under communication-direction-dependent coupling.

    Science.gov (United States)

    Iqbal, Muhammad; Rehan, Muhammad; Khaliq, Abdul; Saeed-ur-Rehman; Hong, Keum-Shik

    2014-01-01

    This paper investigates the chaotic behavior and synchronization of two different coupled chaotic FitzHugh-Nagumo (FHN) neurons with unknown parameters under external electrical stimulation (EES). The coupled FHN neurons of different parameters admit unidirectional and bidirectional gap junctions in the medium between them. Dynamical properties, such as the increase in synchronization error as a consequence of the deviation of neuronal parameters for unlike neurons, the effect of difference in coupling strengths caused by the unidirectional gap junctions, and the impact of large time-delay due to separation of neurons, are studied in exploring the behavior of the coupled system. A novel integral-based nonlinear adaptive control scheme, to cope with the infeasibility of the recovery variable, for synchronization of two coupled delayed chaotic FHN neurons of different and unknown parameters under uncertain EES is derived. Further, to guarantee robust synchronization of different neurons against disturbances, the proposed control methodology is modified to achieve the uniformly ultimately bounded synchronization. The parametric estimation errors can be reduced by selecting suitable control parameters. The effectiveness of the proposed control scheme is illustrated via numerical simulations.

  1. Performance of wave function and density functional methods for water hydrogen bond spin-spin coupling constants.

    Science.gov (United States)

    García de la Vega, J M; Omar, S; San Fabián, J

    2017-04-01

    Spin-spin coupling constants in water monomer and dimer have been calculated using several wave function and density functional-based methods. CCSD, MCSCF, and SOPPA wave functions methods yield similar results, specially when an additive approach is used with the MCSCF. Several functionals have been used to analyze their performance with the Jacob's ladder and a set of functionals with different HF exchange were tested. Functionals with large HF exchange appropriately predict 1 J O H , 2 J H H and 2h J O O couplings, while 1h J O H is better calculated with functionals that include a reduced fraction of HF exchange. Accurate functionals for 1 J O H and 2 J H H have been tested in a tetramer water model. The hydrogen bond effects on these intramolecular couplings are additive when they are calculated by SOPPA(CCSD) wave function and DFT methods. Graphical Abstract Evaluation of the additive effect of the hydrogen bond on spin-spin coupling constants of water using WF and DFT methods.

  2. Magnetic-Field Dependence of Raman Coupling Strength in Ultracold "4"0K Atomic Fermi Gas

    International Nuclear Information System (INIS)

    Huang Liang-Hui; Wang Peng-Jun; Meng Zeng-Ming; Peng Peng; Chen Liang-Chao; Li Dong-Hao; Zhang Jing

    2016-01-01

    We experimentally demonstrate the relation of Raman coupling strength with the external bias magnetic field in degenerate Fermi gas of "4"0K atoms. Two Raman lasers couple two Zeeman energy levels, whose energy splitting depends on the external bias magnetic field. The Raman coupling strength is determined by measuring the Rabi oscillation frequency. The characteristics of the Rabi oscillation is to be damped after several periods due to Fermi atoms in different momentum states oscillating with different Rabi frequencies. The experimental results show that the Raman coupling strength will decrease as the external bias magnetic field increases, which is in good agreement with the theoretical prediction. (paper)

  3. Energy-density enhancement of carbon-nanotube-based supercapacitors with redox couple in organic electrolyte.

    Science.gov (United States)

    Park, Jinwoo; Kim, Byungwoo; Yoo, Young-Eun; Chung, Haegeun; Kim, Woong

    2014-11-26

    We demonstrate for the first time that the incorporation of a redox-active molecule in an organic electrolyte can increase the cell voltage of a supercapacitor. The redox molecule also contributes to increasing the cell capacitance by a faradaic redox reaction, and therefore the energy density of the supercapacitor can be significantly increased. More specifically, the addition of redox-active decamethylferrocene in an organic electrolyte results in an approximately 27-fold increase in the energy density of carbon-nanotube-based supercapacitors. The resulting high energy density (36.8 Wh/kg) stems from the increased cell voltage (1.1 V→2.1 V) and cell capacitance (8.3 F/g→61.3 F/g) resulting from decamethylferrocene addition. We found that the voltage increase is associated with the potential of the redox species relative to the electrochemical stability window of the supporting electrolyte. These results will be useful in identifying new electrolytes for high-energy-density supercapacitors.

  4. A monomeric G protein-coupled receptor isolated in a high-density lipoprotein particle efficiently activates its G protein

    DEFF Research Database (Denmark)

    Whorton, Matthew R; Bokoch, Michael P; Rasmussen, Søren Gøgsig Faarup

    2007-01-01

    G protein-coupled receptors (GPCRs) respond to a diverse array of ligands, mediating cellular responses to hormones and neurotransmitters, as well as the senses of smell and taste. The structures of the GPCR rhodopsin and several G proteins have been determined by x-ray crystallography, yet...... the organization of the signaling complex between GPCRs and G proteins is poorly understood. The observations that some GPCRs are obligate heterodimers, and that many GPCRs form both homo- and heterodimers, has led to speculation that GPCR dimers may be required for efficient activation of G proteins. However......, technical limitations have precluded a definitive analysis of G protein coupling to monomeric GPCRs in a biochemically defined and membrane-bound system. Here we demonstrate that a prototypical GPCR, the beta2-adrenergic receptor (beta2AR), can be incorporated into a reconstituted high-density lipoprotein...

  5. Density-dependent habitat selection and performance by a large mobile reef fish.

    Science.gov (United States)

    Lindberg, William J; Frazer, Thomas K; Portier, Kenneth M; Vose, Frederic; Loftin, James; Murie, Debra J; Mason, Doran M; Nagy, Brian; Hart, Mary K

    2006-04-01

    condition. Density-dependent habitat selection for shelter and individual growth dynamics were therefore interdependent ecological processes that help to explain how patchy reef habitat sustains gag production. Moreover, gag selected shelter at the expense of maximizing their growth. Thus, mobile reef fishes could experience density-dependent effects on growth, survival, and/or reproduction (i.e., demographic parameters) despite reduced stock sizes as a consequence of fishing.

  6. Computational model of 18650 lithium-ion battery with coupled strain rate and SOC dependencies

    International Nuclear Information System (INIS)

    Xu, Jun; Liu, Binghe; Wang, Xinyi; Hu, Dayong

    2016-01-01

    Highlights: • An anisotropic model to describe mechanical behaviors of LIB is established. • SOC dependency is included in the mechanical model of the jellyroll. • Dynamic effect is considered in the model for LIB. - Abstract: Highly nonlinear structures and constituent materials and hazardous experiment situations have resulted in a pressing need for a numerical mechanical model for lithium-ion battery (LIB). However, such a model is still not well established. In this paper, an anisotropic homogeneous model describing the jellyroll and the battery shell is established and validated through compression, indentation, and bending tests at quasi-static loadings. In this model, state-of-charge (SOC) dependency of the LIB is further included through an analogy with the strain-rate effect. Moreover, with consideration of the inertia and strain-rate effects, the anisotropic homogeneous model is extended into the dynamic regime and proven capable of predicting the dynamic response of the LIB using the drop-weight test. The established model may help to predict extreme cases with high SOCs and crashing speeds with an over 135% improved accuracy compared to traditional models. The established coupled strain rate and SOC dependencies of the numerical mechanical model for the LIB aims to provide a solid step toward unraveling and quantifying the complicated problems for research on LIB mechanical integrity.

  7. Excitonic effects in solids : time-dependent density functional theory versus the Bethe-Salpeter equation

    International Nuclear Information System (INIS)

    Sagmeister, S.

    2009-01-01

    The aim of this work is to compare two state-of-the-art methods for the investigation of excitonic effects in solids, namely Time-Dependent Density Functional Theory (TDDFT) and Many-Body Perturbation Theory (MBPT), for selected simple gap systems as well as semiconducting polymers. Within TDDFT, the linear response framework is used and the Dyson equation for the density-density response function is solved, whereas within MBPT, the Bethe-Salpeter equation (BSE) for the electron-hole correlation function is solved. The dielectric function is obtained as a last step. Both techniques take into account the excitonic effects caused by the interaction of electron-hole pairs. In the former these effects are included in the exchange-correlation (xc) kernel, whereas in the latter they are located in the interaction kernel of the BSE. Kohn-Sham single-particle wave functions obtained from Density Functional Theory within the linearized augmented planewave (LAPW) method are used to calculate all relevant quantities of the formalism. For the simple systems GaAs, Si and LiF are chosen. The role of several approximations to the xc kernel is studied and it is found that for GaAs and Si simple semi-empirical models provide a dielectric function in accordance with the BSE. For the case of LiF, being a system with a weak screening and a strongly bound exciton, only an xc kernel derived from MBPT yields reasonable results but still a slight discrepancy to the BSE is observed. Finally, the semiconducting polymers poly-acetylene and poly(phenylene-vinylene) (PPV) are studied. For both materials the concept of semi-empirical approximations to the xc kernel turns out to be ambiguous due to their low-dimensional character. In the case of poly-acetylene, the xc kernel derived from MBPT yields a dielectric function which is in close but not exact agreement with the one obtained from the BSE. (author) [de

  8. Application of numerical inverse method in calculation of composition-dependent interdiffusion coefficients in finite diffusion couples

    DEFF Research Database (Denmark)

    Liu, Yuanrong; Chen, Weimin; Zhong, Jing

    2017-01-01

    The previously developed numerical inverse method was applied to determine the composition-dependent interdiffusion coefficients in single-phase finite diffusion couples. The numerical inverse method was first validated in a fictitious binary finite diffusion couple by pre-assuming four standard...... sets of interdiffusion coefficients. After that, the numerical inverse method was then adopted in a ternary Al-Cu-Ni finite diffusion couple. Based on the measured composition profiles, the ternary interdiffusion coefficients along the entire diffusion path of the target ternary diffusion couple were...... obtained by using the numerical inverse approach. The comprehensive comparisons between the computations and the experiments indicate that the numerical inverse method is also applicable to high-throughput determination of the composition-dependent interdiffusion coefficients in finite diffusion couples....

  9. 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.

  10. 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.

  11. Choice of the density-dependent effective interaction and alpha decay of heavy spherical nuclei

    International Nuclear Information System (INIS)

    Kadmenskij, S.G.; Ratis, Yu.L.; Rybak, K.S.; Furman, V.I.

    1978-01-01

    The parameters of density-dependent effective interaction are studied for some nuclei in the vicinity of a 208 Pb double-magic nucleus. Both nuclei having two nucleons (holes) over magic core and some superfluid nuclei are considered. It is found that the magnitudes of the matrix elements for the zero-range forces (delta forces) are more than three times larger in comparison with the case of the finite-range forces (f forces). Sets of parameters for the effective interaction, which does not lead to the superfluidity of nuclear matter are obtained. Besides, these parameters depend weakly on mass number. It is shown that the attractive part of interaction is substantially larger for the case of f forces than for the delta forces. The theoretical enhancement coefficients for the favoured α decay of 210 Po, 210 Pb and 224 Th nuclei are calculated. For the case of f forces a tendency to saturation of the enhancement coefficients with the increase of the shell-model basis is found

  12. 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.

  13. 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)

  14. 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.

  15. 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.

  16. Field dependence of the current density of superconductors at high temperatures

    International Nuclear Information System (INIS)

    Hiergeist, R.; Hergt, R.; Erb, A.; Kummeth, P.; Winzer, K.

    1993-01-01

    An essential drawback of the high-T c superconductors (HTS) with respect to technical applications at liquid nitrogen temperature is the large degradation of their pinning properties in magnetic fields. For the field dependence of the volume pinning force often a high field tail due to thermally activated flux flow is observed. An exponential decay of the irreversible magnetization with increasing field was reported in the case of sintered material (YBCO) for the intergranular part of the magnetization while a power law decay was found for the intragranular part. Song et al. observed an exponential field dependence of the critical current density for proton-irradiated material which before irradiation showed a power law decay. Gladun et al. found an exponential decay for BSCCO-2223 tapes. The high field behaviour of BSCCO was shown to be governed by thermally activated flux creep with a logarithmic pinning barrier, which may result in an exponential decrease of the current with the external magnetic field, as argued recently by Ries et al. We will show in the present paper that the different HTS substance classes (YBCO, BSCCO, TBCCO) behave qualitatively in a similar way. (orig.)

  17. An exponential scaling law for the strain dependence of the Nb3Sn critical current density

    International Nuclear Information System (INIS)

    Bordini, B; Alknes, P; Bottura, L; Rossi, L; Valentinis, D

    2013-01-01

    The critical current density of the Nb 3 Sn superconductor is strongly dependent on the strain applied to the material. In order to investigate this dependence, it is a common practice to measure the critical current of Nb 3 Sn strands for different values of applied axial strain. In the literature, several models have been proposed to describe these experimental data in the reversible strain region. All these models are capable of fitting the measurement results in the strain region where data are collected, but tend to predict unphysical trends outside the range of data, and especially for large strain values. In this paper we present a model of a new strain function, together with the results obtained by applying the new scaling law on relevant datasets. The data analyzed consisted of the critical current measurements at 4.2 K that were carried out under applied axial strain at Durham University and the University of Geneva on different strand types. With respect to the previous models proposed, the new scaling function does not present problems at large strain values, has a lower number of fitting parameters (only two instead of three or four), and is very stable, so that, starting from few experimental points, it can estimate quite accurately the strand behavior in a strain region where there are no data. A relationship is shown between the proposed strain function and the elastic strain energy, and an analogy is drawn with the exponential form of the McMillan equation for the critical temperature. (paper)

  18. Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group

    Science.gov (United States)

    Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic

    2018-05-01

    We present a state interaction spin-orbit coupling method to calculate electron paramagnetic resonance g-tensors from density matrix renormalization group wavefunctions. We apply the technique to compute g-tensors for the TiF3 and CuCl42 - complexes, a [2Fe-2S] model of the active center of ferredoxins, and a Mn4CaO5 model of the S2 state of the oxygen evolving complex. These calculations raise the prospects of determining g-tensors in multireference calculations with a large number of open shells.

  19. An analysis of instabilities of nuclear-coupled density-wave in BWR using modern frequency-domain control theory

    International Nuclear Information System (INIS)

    Zhao Yangping; Gao Huahun; Fu Longzhou

    1991-01-01

    A state-of-the-art multi-variable frequency-domain model has been developed for analysis of instabilities of nuclear-coupled density-wave in BWR core. The characteristic locus method is used for analysing the stability of BWR. A computer code-NUCTHIA has been derived. The model has been tested against the existing experimental data and compared with results of past single-variable analyses. By using the NUCTHIA code, the investigations of effects of main system parameters on BWW core stability have also been made. All the results are consistent with the experimental data

  20. Energy density functionals from the strong-coupling limit applied to the anions of the He isoelectronic series

    International Nuclear Information System (INIS)

    Mirtschink, André; Gori-Giorgi, Paola; Umrigar, C. J.; Morgan, John D.

    2014-01-01

    Anions and radicals are important for many applications including environmental chemistry, semiconductors, and charge transfer, but are poorly described by the available approximate energy density functionals. Here we test an approximate exchange-correlation functional based on the exact strong-coupling limit of the Hohenberg-Kohn functional on the prototypical case of the He isoelectronic series with varying nuclear charge Z − and to capture in general the physics of loosely bound anions, with a tendency to strongly overbind that can be proven mathematically. We also include corrections based on the uniform electron gas which improve the results

  1. Viscosity to entropy density ratio for non-extremal Gauss-Bonnet black holes coupled to Born-Infeld electrodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Das, Saurav [Indian Institute of Science Education and Research Kolkata, Nadia (India); Gangopadhyay, Sunandan [Indian Institute of Science Education and Research Kolkata, Nadia (India); Inter University Centre for Astronomy and Astrophysics, Pune (India); Ghorai, Debabrata [S.N. Bose National Centre for Basic Sciences, Kolkata (India)

    2017-09-15

    The ratio of the shear viscosity to the entropy density (η/s) is calculated for non-extremal black holes in D dimensions with arbitrary forms of the matter Lagrangian for which the space-time metric takes a particular form. The result reduces to the standard expressions in 5 dimensions. The η/s ratio is then computed for Gauss-Bonnet black holes coupled to Born-Infeld electrodynamics in 5 dimensions. As a result we found corrections as regards the BI parameter and th result is analytically exact up to all orders in this parameter. The computations are then extended to D dimensions. (orig.)

  2. Electro-chemical coupling in the voltage-dependent phosphatase Ci-VSP

    Science.gov (United States)

    Kohout, Susy C.; Bell, Sarah C.; Liu, Lijun; Xu, Qiang; Minor, Daniel L.; Isacoff, Ehud Y.

    2010-01-01

    In the voltage sensing phosphatase, Ci-VSP, a voltage sensing domain (VSD) controls a lipid phosphatase domain (PD). The mechanism by which the domains are allosterically coupled is not well understood. Using an in vivo assay, we find that the inter-domain linker that connects the VSD to the PD is essential for coupling the full-length protein. Biochemical assays show that the linker is also needed for activity in the isolated PD. We identify a late step of VSD motion in the full-length protein that depends on the linker. Strikingly, this VSD motion is found to require PI(4,5)P2, a substrate of Ci-VSP. These results suggest that the voltage-driven motion of the VSD turns the enzyme on by rearranging the linker into an activated conformation, and that this activated conformation is stabilized by PI(4,5)P2. We propose that Ci-VSP activity is self-limited because its decrease of PI(4,5)P2 levels decouples the VSD from the enzyme. PMID:20364128

  3. Temperature dependence of filament-coupling in Bi-2223 tapes: magneto-optical study

    International Nuclear Information System (INIS)

    Bobyl, A.V.; Shantsev, D.V.; Galperin, Y.M.; Johansen, T.H.; Baziljevich, M.; Gaevski, M.E.

    2000-01-01

    Coupling through random superconducting bridges between filaments in a multifilamentary Ag-sheathed Bi 2 Sr 2 Ca 2 Cu 3 O 10+δ tape has been investigated by magneto-optical imaging at temperatures from 20 K up to T c . Magnetic flux distributions have been measured on the surface of an intact tape in the remanent state on applying a strong perpendicular magnetic field. The flux distributions observed at low temperatures reflect the arrangement of individual filaments. At high temperatures, the distribution becomes more similar to that for a uniform monocore tape, indicating that superconducting connections appear between the filaments. To discuss the relative contributions of the intra- and inter-filament currents, a simple model based on the Bean critical state was proposed and applied to analyse the temperature dependent behaviour. The inter-filament coupling, increasing with temperature, reaches at 77 K a point where the currents flowing in large inter-filament loops are roughly equal to the intra-filament currents. (author)

  4. Adjoint-Based a Posteriori Error Estimation for Coupled Time-Dependent Systems

    KAUST Repository

    Asner, Liya; Tavener, Simon; Kay, David

    2012-01-01

    We consider time-dependent parabolic problem s coupled across a common interface which we formulate using a Lagrange multiplier construction and solve by applying a monolithic solution technique. We derive an adjoint-based a posteriori error representation for a quantity of interest given by a linear functional of the solution. We establish the accuracy of our error representation formula through numerical experimentation and investigate the effect of error in the adjoint solution. Crucially, the error representation affords a distinction between temporal and spatial errors and can be used as a basis for a blockwise time-space refinement strategy. Numerical tests illustrate the efficacy of the refinement strategy by capturing the distinctive behavior of a localized traveling wave solution. The saddle point systems considered here are equivalent to those arising in the mortar finite element technique for parabolic problems. © 2012 Society for Industrial and Applied Mathematics.

  5. Electron-impact ionization of oriented molecules using the time-dependent close-coupling approach

    Energy Technology Data Exchange (ETDEWEB)

    Colgan, J [Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Pindzola, M S, E-mail: jcolgan@lanl.gov [Department of Physics, Auburn University, Auburn, AL 36849 (United States)

    2011-04-01

    An overview is given on recent progress on computing triple differential cross sections for electron-impact ionization of the hydrogen molecule using a time-dependent close-coupling approach. Our calculations, when averaged over all molecular orientations, are generally in very good agreement with (e,2e) measurements made on H{sub 2}, where the molecular orientation is unknown, for a range of incident energies and outgoing electron angles and energies. In this paper, we present TDCS for ionization of H{sub 2} at specific molecular orientations. It is hoped that this study will help stimulate future measurements of TDCS from oriented H{sub 2} at medium impact energies.

  6. The squeezing properties in the Jaynes-Cummings model with arbitrary intensity-dependent coupling

    International Nuclear Information System (INIS)

    Rhui-Hua, X.; Dun-Huan, L.; Gong-Ou, X.

    1996-01-01

    It is studied the squeezing properties of the atom and the radiation field in arbitrary intensity-dependent-coupling Jaynes-Cummings model when it is restricted to the following initial condition: the atom in its coherent state and the field in the vacuum state. The influence of virtual-photon processes on the atomic squeezing predicted by the Jaynes-Cummings model (JCM) has been examined. The relationship between the field and atomic squeezing in the resonant multi-photon JCM has been discussed. The symmetry between the field and atomic squeezing (SFAS) has been exposed in the resonant vacuum one-photon JCM, and the influence of non-resonant interaction and virtual-photon processes on the SFAS has also been discussed

  7. Spin-dependent heat and thermoelectric currents in a Rashba ring coupled to a photon cavity

    Science.gov (United States)

    Abdullah, Nzar Rauf; Tang, Chi-Shung; Manolescu, Andrei; Gudmundsson, Vidar

    2018-01-01

    Spin-dependent heat and thermoelectric currents in a quantum ring with Rashba spin-orbit interaction placed in a photon cavity are theoretically calculated. The quantum ring is coupled to two external leads with different temperatures. In a resonant regime, with the ring structure in resonance with the photon field, the heat and the thermoelectric currents can be controlled by the Rashba spin-orbit interaction. The heat current is suppressed in the presence of the photon field due to contribution of the two-electron and photon replica states to the transport while the thermoelectric current is not sensitive to changes in parameters of the photon field. Our study opens a possibility to use the proposed interferometric device as a tunable heat current generator in the cavity photon field.

  8. The S-Matrix coupling dependence for a, d and e affine Toda field theory

    International Nuclear Information System (INIS)

    Braden, H.W.; Sasaki, R.

    1990-09-01

    Affine Toda field theories are solvable 1+1 dimensional quantum field theories closely related to integrable deformations of conformal field theory. The S-Matrix elements for an affine Toda field theory are known to depend on the coupling constant β through one universal function B(β) which cannot be determined by unitarity, crossing and the bootstrap. From the requirement of nonexistence of extra poles in the physical region its form is conjectured to be B(β) = (2π) -1 ·β 2 /((1+β 2 )/4π). We show that the above conjecture is correct up to one loop order (i.e., β 4 ) of perturbation for simply laced, i.e., a, d and e affine Toda field theories using a general argument which exhibits much of the richness of these theories. (author)

  9. Determination of Ar metastable atom densities in Ar and Ar/H2 inductively coupled low-temperature plasmas

    International Nuclear Information System (INIS)

    Fox-Lyon, N; Knoll, A J; Oehrlein, G S; Franek, J; Demidov, V; Koepke, M; Godyak, V

    2013-01-01

    Ar metastable atoms are important energy carriers and surface interacting species in low-temperature plasmas that are difficult to quantify. Ar metastable atom densities (N Ar,m ) in inductively coupled Ar and Ar/H 2 plasmas were obtained using a model combining electrical probe measurements of electron density (N e ) and temperature (T e ), with analysis of spectrally resolved Ar plasma optical emission based on 3p → 1s optical emission ratios of the 419.8 nm line to the 420.1 nm line. We present the variation of N Ar,m as the Ar pressure and the addition of H 2 to Ar are changed comparatively to recent adsorption spectroscopy measurements. (paper)

  10. Time-dependent broken-symmetry density functional theory simulation of the optical response of entangled paramagnetic defects: Color centers in lithium fluoride

    Science.gov (United States)

    Janesko, Benjamin G.

    2018-02-01

    Parameter-free atomistic simulations of entangled solid-state paramagnetic defects may aid in the rational design of devices for quantum information science. This work applies time-dependent density functional theory (TDDFT) embedded-cluster simulations to a prototype entangled-defect system, namely two adjacent singlet-coupled F color centers in lithium fluoride. TDDFT calculations accurately reproduce the experimental visible absorption of both isolated and coupled F centers. The most accurate results are obtained by combining spin symmetry breaking to simulate strong correlation, a large fraction of exact (Hartree-Fock-like) exchange to minimize the defect electrons' self-interaction error, and a standard semilocal approximation for dynamical correlations between the defect electrons and the surrounding ionic lattice. These results motivate application of two-reference correlated ab initio approximations to the M-center, and application of TDDFT in parameter-free simulations of more complex entangled paramagnetic defect architectures.

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

    Science.gov (United States)

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

    2017-07-01

    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, leading

  12. 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

  13. Couplings

    Science.gov (United States)

    Stošić, Dušan; Auroux, Aline

    Basic principles of calorimetry coupled with other techniques are introduced. These methods are used in heterogeneous catalysis for characterization of acidic, basic and red-ox properties of solid catalysts. Estimation of these features is achieved by monitoring the interaction of various probe molecules with the surface of such materials. Overview of gas phase, as well as liquid phase techniques is given. Special attention is devoted to coupled calorimetry-volumetry method. Furthermore, the influence of different experimental parameters on the results of these techniques is discussed, since it is known that they can significantly influence the evaluation of catalytic properties of investigated materials.

  14. Demographic models reveal the shape of density dependence for a specialist insect herbivore on variable host plants.

    Science.gov (United States)

    Miller, Tom E X

    2007-07-01

    1. It is widely accepted that density-dependent processes play an important role in most natural populations. However, persistent challenges in our understanding of density-dependent population dynamics include evaluating the shape of the relationship between density and demographic rates (linear, concave, convex), and identifying extrinsic factors that can mediate this relationship. 2. I studied the population dynamics of the cactus bug Narnia pallidicornis on host plants (Opuntia imbricata) that varied naturally in relative reproductive effort (RRE, the proportion of meristems allocated to reproduction), an important plant quality trait. I manipulated per-plant cactus bug densities, quantified subsequent dynamics, and fit stage-structured models to the experimental data to ask if and how density influences demographic parameters. 3. In the field experiment, I found that populations with variable starting densities quickly converged upon similar growth trajectories. In the model-fitting analyses, the data strongly supported a model that defined the juvenile cactus bug retention parameter (joint probability of surviving and not dispersing) as a nonlinear decreasing function of density. The estimated shape of this relationship shifted from concave to convex with increasing host-plant RRE. 4. The results demonstrate that host-plant traits are critical sources of variation in the strength and shape of density dependence in insects, and highlight the utility of integrated experimental-theoretical approaches for identifying processes underlying patterns of change in natural populations.

  15. 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.

  16. Density functional and theoretical study of the temperature and pressure dependency of the plasmon energy of solids

    International Nuclear Information System (INIS)

    Attarian Shandiz, M.; Gauvin, R.

    2014-01-01

    The temperature and pressure dependency of the volume plasmon energy of solids was investigated by density functional theory calculations. The volume change of crystal is the major factor responsible for the variation of valence electron density and plasmon energy in the free electron model. Hence, to introduce the effect of temperature and pressure for the density functional theory calculations of plasmon energy, the temperature and pressure dependency of lattice parameter was used. Also, by combination of the free electron model and the equation of state based on the pseudo-spinodal approach, the temperature and pressure dependency of the plasmon energy was modeled. The suggested model is in good agreement with the results of density functional theory calculations and available experimental data for elements with the free electron behavior.

  17. Validating and analyzing EPR hyperfine coupling constants with density functional theory

    DEFF Research Database (Denmark)

    Hedegård, Erik D.; Kongsted, Jacob; Sauer, Stephan P. A.

    2013-01-01

    Electron Paramagnetic Resonance (EPR) is a central spectroscopic technique for compounds with non-zero spin. The effective parameters from the EPR spin-Hamiltonian can today be calculated from rst principles using quantum chemical methods. We focus here on the hyperne coupling tensor, A, which....... Unfortunately both organometallic and traditional coordination complexes show a completely different behavior, where the core contributions to AKiso either are comparable (“class 2”) or far exceed (“class 3”) the contributions from the frontier orbitals. Agreement with experiment can for these complexes only...

  18. The Effects of Text Density Levels and the Cognitive Style of Field Dependence on Learning from a CBI Tutorial

    Science.gov (United States)

    Ipek, Ismail

    2011-01-01

    The purpose of this study was to investigate the effects of variations in text density levels and the cognitive style of field dependence on learning from a CBI tutorial, based on the dependent measures of achievement, reading comprehension, and reading rate, and of lesson completion time. Eighty college undergraduate students were randomly…

  19. Collision cross sections of N2 by H+ impact at keV energies within time-dependent density-functional theory

    Science.gov (United States)

    Yu, W.; Gao, C.-Z.; Zhang, Y.; Zhang, F. S.; Hutton, R.; Zou, Y.; Wei, B.

    2018-03-01

    We calculate electron capture and ionization cross sections of N2 impacted by the H+ projectile at keV energies. To this end, we employ the time-dependent density-functional theory coupled nonadiabatically to molecular dynamics. To avoid the explicit treatment of the complex density matrix in the calculation of cross sections, we propose an approximate method based on the assumption of constant ionization rate over the period of the projectile passing the absorbing boundary. Our results agree reasonably well with experimental data and semi-empirical results within the measurement uncertainties in the considered energy range. The discrepancies are mainly attributed to the inadequate description of exchange-correlation functional and the crude approximation for constant ionization rate. Although the present approach does not predict the experiments quantitatively for collision energies below 10 keV, it is still helpful to calculate total cross sections of ion-molecule collisions within a certain energy range.

  20. Roles of density-dependent growth and life history evolution in accounting for fisheries-induced trait changes.

    Science.gov (United States)

    Eikeset, Anne Maria; Dunlop, Erin S; Heino, Mikko; Storvik, Geir; Stenseth, Nils C; Dieckmann, Ulf

    2016-12-27

    The relative roles of density dependence and life history evolution in contributing to rapid fisheries-induced trait changes remain debated. In the 1930s, northeast Arctic cod (Gadus morhua), currently the world's largest cod stock, experienced a shift from a traditional spawning-ground fishery to an industrial trawl fishery with elevated exploitation in the stock's feeding grounds. Since then, age and length at maturation have declined dramatically, a trend paralleled in other exploited stocks worldwide. These trends can be explained by demographic truncation of the population's age structure, phenotypic plasticity in maturation arising through density-dependent growth, fisheries-induced evolution favoring faster-growing or earlier-maturing fish, or a combination of these processes. Here, we use a multitrait eco-evolutionary model to assess the capacity of these processes to reproduce 74 y of historical data on age and length at maturation in northeast Arctic cod, while mimicking the stock's historical harvesting regime. Our results show that model predictions critically depend on the assumed density dependence of growth: when this is weak, life history evolution might be necessary to prevent stock collapse, whereas when a stronger density dependence estimated from recent data is used, the role of evolution in explaining fisheries-induced trait changes is diminished. Our integrative analysis of density-dependent growth, multitrait evolution, and stock-specific time series data underscores the importance of jointly considering evolutionary and ecological processes, enabling a more comprehensive perspective on empirically observed stock dynamics than previous studies could provide.

  1. A 2-DOF microstructure-dependent model for the coupled torsion/bending instability of rotational nanoscanner

    Science.gov (United States)

    Keivani, M.; Abadian, N.; Koochi, A.; Mokhtari, J.; Abadyan, M.

    2016-10-01

    It has been well established that the physical performance of nanodevices might be affected by the microstructure. Herein, a two-degree-of-freedom model base on the modified couple stress theory is developed to incorporate the impact of microstructure in the torsion/bending coupled instability of rotational nanoscanner. Effect of microstructure dependency on the instability parameters is determined as a function of the microstructure parameter, bending/torsion coupling ratio, van der Waals force parameter and geometrical dimensions. It is found that the bending/torsion coupling substantially affects the stable behavior of the scanners especially those with long rotational beam elements. Impact of microstructure on instability voltage of the nanoscanner depends on coupling ratio and the conquering bending mode over torsion mode. This effect is more highlighted for higher values of coupling ratio. Depending on the geometry and material characteristics, the presented model is able to simulate both hardening behavior (due to microstructure) and softening behavior (due to torsion/bending coupling) of the nanoscanners.

  2. Energy dependence of jet-structures and determination of the strong coupling constant αsub(s) in e+e- annihilation with the CELLO detector

    International Nuclear Information System (INIS)

    Hopp, G.

    1985-07-01

    We considered multihadronic events and we studied the energy dependence of the jet-structure of those events. We confirmed the existence of 3-jet and 4-jet events in high energy data as predicted by QCD. In parallel we checked the energy dependence of different jet-measures which is predicted by the fragmentation models. We determined the strong coupling constant αsub(s) using different methods and we found a strong model dependence of the αsub(s) determination in second order QCD. The study of the particle density between the jet-axes resulted in a light preference for the LUND-String model as compared to models with independent jet-fragmentation. (orig.) [de

  3. An efficient method for hybrid density functional calculation with spin-orbit coupling

    Science.gov (United States)

    Wang, Maoyuan; Liu, Gui-Bin; Guo, Hong; Yao, Yugui

    2018-03-01

    In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that evaluating the hybrid functional needs significantly more computing effort. When spin-orbit coupling (SOC) is taken into account, the non-collinear spin structure increases computing effort by at least eight times. As a result, hybrid functional calculations with SOC are intractable in most cases. In this paper, we present an approximate solution to this problem by developing an efficient method based on a mixed linear combination of atomic orbital (LCAO) scheme. We demonstrate the power of this method using several examples and we show that the results compare very well with those of direct hybrid functional calculations with SOC, yet the method only requires a computing effort similar to that without SOC. The presented technique provides a good balance between computing efficiency and accuracy, and it can be extended to magnetic materials.

  4. 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)

  5. 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.

  6. 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

  7. Enhanced coal-dependent methanogenesis coupled with algal biofuels: Potential water recycle and carbon capture

    Science.gov (United States)

    Barnhart, Elliott P.; Davis, Katherine J.; Varonka, Matthew; Orem, William H.; Cunningham, Alfred B.; Ramsay, Bradley D.; Fields, Matthew W.

    2017-01-01

    Many coal beds contain microbial communities that can convert coal to natural gas (coalbed methane). Native microorganisms were obtained from Powder River Basin (PRB) coal seams with a diffusive microbial sampler placed downhole and used as an inoculum for enrichments with different nutrients to investigate microbially-enhanced coalbed methane production (MECoM). Coal-dependent methanogenesis more than doubled when yeast extract (YE) and several less complex components (proteins and amino acids) were added to the laboratory microcosms. Stimulated coal-dependent methanogenesis with peptone was 86% of that with YE while glutamate-stimulated activity was 65% of that with YE, and a vitamin mix had only 33% of the YE stimulated activity. For field application of MECoM, there is interest in identifying cost-effective alternatives to YE and other expensive nutrients. In laboratory studies, adding algal extract (AE) with lipids removed stimulated coal-dependent methanogenesis and the activity was 60% of that with YE at 27 d and almost 90% of YE activity at 1406 d. Analysis of British Thermal Unit (BTU) content of coal (a measure of potential energy yield) from long-term incubations indicated > 99.5% of BTU content remained after coalbed methane (CBM) stimulation with either AE or YE. Thus, the coal resource remains largely unchanged following stimulated microbial methane production. Algal CBM stimulation could lead to technologies that utilize coupled biological systems (photosynthesis and methane production) that sustainably enhance CBM production and generate algal biofuels while also sequestering carbon dioxide (CO2).

  8. 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.

  9. Seismo-Ionospheric Coupling as Intensified EIA Observed by Satellite Electron Density and GPS-TEC Data

    Science.gov (United States)

    Ryu, K.; Jangsoo, C.; Kim, S. G.; Jeong, K. S.; Parrot, M.; Pulinets, S. A.; Oyama, K. I.

    2014-12-01

    Examples of intensified EIA features temporally and spatially related to large earthquakes observed by satellites and GPS-TEC are introduced. The precursory, concurrent, and ex-post enhancements of EIA represented by the equatorial electron density, which are thought to be related to the M8.7 Northern Sumatra earthquake of March 2005, the M8.0 Pisco earthquake of August 2007, and the M7.9 Wenchuan Earthquake of 12 May 2008, are shown with space weather condition. Based on the case studies, statistical analysis on the ionospheric electron density data measured by the Detection of Electro-Magnetic Emissions Transmitted from Earthquake Regions satellite (DEMETER) over a period of 2005-2010 was executed in order to investigate the correlation between seismic activity and equatorial plasma density variations. To simplify the analysis, three equatorial regions with frequent earthquakes were selected and then one-dimensional time series analysis between the daily seismic activity indices and the EIA intensity indices were performed for each region with excluding the possible effects from the geomagnetic and solar activity. The statistically significant values of the lagged cross-correlation function, particularly in the region with minimal effects of longitudinal asymmetry, indicate that some of the very large earthquakes with M > 7.0 in the low latitude region can accompany observable seismo-ionospheric coupling phenomena in the form of EIA enhancements, even though the seismic activity is not the most significant driver of the equatorial ionospheric evolution. The physical mechanisms of the seismo-ionospheric coupling to explain the observation and the possibility of earthquake prediction using the EIA intensity variation are discussed.

  10. Simulating Excitons in MoS2 with Time-Dependent Density Functional Theory

    Science.gov (United States)

    Flamant, Cedric; Kolesov, Grigory; Kaxiras, Efthimios

    Monolayer molybdenum disulfide, owing to its graphene-like two-dimensional geometry whilst still having a finite bandgap, is a material of great interest in condensed matter physics and for potential application in electronic devices. In particular, MoS2 exhibits significant excitonic effects, a desirable quality for fundamental many-body research. Time-dependent density functional theory (TD-DFT) allows us to simulate dynamical effects as well as temperature-based effects in a natural way given the direct treatment of the time evolution of the system. We present a TD-DFT study of monolayer MoS2 exciton dynamics, examining various qualitative and quantitative predictions in pure samples and in the presence of defects. In particular, we generate an absorption spectrum through simulated pulse excitation for comparison to experiment and also analyze the response of the exciton in an external electric field.In this work we also discuss the electronic structure of the exciton in MoS2 with and without vacancies.

  11. 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.

  12. 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.

  13. Time-dependent density functional theory beyond Kohn-Sham Slater determinants.

    Science.gov (United States)

    Fuks, Johanna I; Nielsen, Søren E B; Ruggenthaler, Michael; Maitra, Neepa T

    2016-08-03

    When running time-dependent density functional theory (TDDFT) calculations for real-time simulations of non-equilibrium dynamics, the user has a choice of initial Kohn-Sham state, and typically a Slater determinant is used. We explore the impact of this choice on the exchange-correlation potential when the physical system begins in a 50 : 50 superposition of the ground and first-excited state of the system. We investigate the possibility of judiciously choosing a Kohn-Sham initial state that minimizes errors when adiabatic functionals are used. We find that if the Kohn-Sham state is chosen to have a configuration matching the one that dominates the interacting state, this can be achieved for a finite time duration for some but not all such choices. When the Kohn-Sham system does not begin in a Slater determinant, we further argue that the conventional splitting of the exchange-correlation potential into exchange and correlation parts has limited value, and instead propose a decomposition into a "single-particle" contribution that we denote v, and a remainder. The single-particle contribution can be readily computed as an explicit orbital-functional, reduces to exchange in the Slater determinant case, and offers an alternative to the adiabatic approximation as a starting point for TDDFT approximations.

  14. 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.

  15. 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.

  16. Coupling of ab initio density functional theory and molecular dynamics for the multiscale modeling of carbon nanotubes

    International Nuclear Information System (INIS)

    Ng, T Y; Yeak, S H; Liew, K M

    2008-01-01

    A multiscale technique is developed that couples empirical molecular dynamics (MD) and ab initio density functional theory (DFT). An overlap handshaking region between the empirical MD and ab initio DFT regions is formulated and the interaction forces between the carbon atoms are calculated based on the second-generation reactive empirical bond order potential, the long-range Lennard-Jones potential as well as the quantum-mechanical DFT derived forces. A density of point algorithm is also developed to track all interatomic distances in the system, and to activate and establish the DFT and handshaking regions. Through parallel computing, this multiscale method is used here to study the dynamic behavior of single-walled carbon nanotubes (SWCNTs) under asymmetrical axial compression. The detection of sideways buckling due to the asymmetrical axial compression is reported and discussed. It is noted from this study on SWCNTs that the MD results may be stiffer compared to those with electron density considerations, i.e. first-principle ab initio methods

  17. Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation

    International Nuclear Information System (INIS)

    Bozkaya, Uğur; Sherrill, C. David

    2016-01-01

    An efficient implementation is presented for analytic gradients of the coupled-cluster singles and doubles (CCSD) method with the density-fitting approximation, denoted DF-CCSD. Frozen core terms are also included. When applied to a set of alkanes, the DF-CCSD analytic gradients are significantly accelerated compared to conventional CCSD for larger molecules. The efficiency of our DF-CCSD algorithm arises from the acceleration of several different terms, which are designated as the “gradient terms”: computation of particle density matrices (PDMs), generalized Fock-matrix (GFM), solution of the Z-vector equation, formation of the relaxed PDMs and GFM, back-transformation of PDMs and GFM to the atomic orbital (AO) basis, and evaluation of gradients in the AO basis. For the largest member of the alkane set (C 10 H 22 ), the computational times for the gradient terms (with the cc-pVTZ basis set) are 2582.6 (CCSD) and 310.7 (DF-CCSD) min, respectively, a speed up of more than 8-folds. For gradient related terms, the DF approach avoids the usage of four-index electron repulsion integrals. Based on our previous study [U. Bozkaya, J. Chem. Phys. 141, 124108 (2014)], our formalism completely avoids construction or storage of the 4-index two-particle density matrix (TPDM), using instead 2- and 3-index TPDMs. The DF approach introduces negligible errors for equilibrium bond lengths and harmonic vibrational frequencies.

  18. Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors

    Energy Technology Data Exchange (ETDEWEB)

    Roemelt, Michael, E-mail: michael.roemelt@theochem.rub.de [Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany and Max-Planck Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr (Germany)

    2015-07-28

    Spin Orbit Coupling (SOC) is introduced to molecular ab initio density matrix renormalization group (DMRG) calculations. In the presented scheme, one first approximates the electronic ground state and a number of excited states of the Born-Oppenheimer (BO) Hamiltonian with the aid of the DMRG algorithm. Owing to the spin-adaptation of the algorithm, the total spin S is a good quantum number for these states. After the non-relativistic DMRG calculation is finished, all magnetic sublevels of the calculated states are constructed explicitly, and the SOC operator is expanded in the resulting basis. To this end, spin orbit coupled energies and wavefunctions are obtained as eigenvalues and eigenfunctions of the full Hamiltonian matrix which is composed of the SOC operator matrix and the BO Hamiltonian matrix. This treatment corresponds to a quasi-degenerate perturbation theory approach and can be regarded as the molecular equivalent to atomic Russell-Saunders coupling. For the evaluation of SOC matrix elements, the full Breit-Pauli SOC Hamiltonian is approximated by the widely used spin-orbit mean field operator. This operator allows for an efficient use of the second quantized triplet replacement operators that are readily generated during the non-relativistic DMRG algorithm, together with the Wigner-Eckart theorem. With a set of spin-orbit coupled wavefunctions at hand, the molecular g-tensors are calculated following the scheme proposed by Gerloch and McMeeking. It interprets the effective molecular g-values as the slope of the energy difference between the lowest Kramers pair with respect to the strength of the applied magnetic field. Test calculations on a chemically relevant Mo complex demonstrate the capabilities of the presented method.

  19. Time-dependent two-temperature chemically non-equilibrium modelling of high-power Ar-N2 pulse-modulated inductively coupled plasmas at atmospheric pressure

    International Nuclear Information System (INIS)

    Tanaka, Yasunori

    2006-01-01

    A time-dependent, two-dimensional, two-temperature and chemical non-equilibrium model was developed for high-power Ar-N 2 pulse-modulated inductively coupled plasmas (PMICPs) at atmospheric pressure. The high-power PMICP is a new technique for sustaining high-power induction plasmas. It can control the plasma temperature and radical densities in the time domain. The PMICP promotes non-equilibrium effects by a sudden application of electric field, even in the high-power density plasmas. The developed model accounts separately for the time-dependent energy conservation equations of electrons and heavy particles. This model also considers reaction heat effects and energy transfer between electrons and heavy particles as well as enthalpy flow resulting from diffusion caused by the particle density gradient. Chemical non-equilibrium effects are also taken into account by solving time-dependent mass conservation equations for each particle, considering diffusion, convection and net production terms resulting from 30 chemical reactions. Transport and thermodynamic properties of Ar-N 2 plasmas are calculated self-consistently using the first order approximation of the Chapman-Enskog method at each position and iteration using the local particle composition, heavy particle temperature and electron temperature. This model is useful to discuss time evolution in temperature, gas flow fields and distribution of chemical species

  20. Assessment of Real-Time Time-Dependent Density Functional Theory (RT-TDDFT) in Radiation Chemistry: Ionized Water Dimer.

    Science.gov (United States)

    Chalabala, Jan; Uhlig, Frank; Slavíček, Petr

    2018-03-29

    Ionization in the condensed phase and molecular clusters leads to a complicated chain of processes with coupled electron-nuclear dynamics. It is difficult to describe such dynamics with conventional nonadiabatic molecular dynamics schemes since the number of states swiftly increases as the molecular system grows. It is therefore attractive to use a direct electron and nuclear propagation such as the real-time time-dependent density functional theory (RT-TDDFT). Here we report a RT-TDDFT benchmark study on simulations of singly and doubly ionized states of a water monomer and dimer as a prototype for more complex processes in a condensed phase. We employed the RT-TDDFT based Ehrenfest molecular dynamics with a generalized gradient approximate (GGA) functional and compared it with wave-function-based surface hopping (SH) simulations. We found that the initial dynamics of a singly HOMO ionized water dimer is similar for both the RT-TDDFT/GGA and the SH simulations but leads to completely different reaction channels on a longer time scale. This failure is attributed to the self-interaction error in the GGA functionals and it can be avoided by using hybrid functionals with large fraction of exact exchange (represented here by the BHandHLYP functional). The simulations of doubly ionized states are reasonably described already at the GGA level. This suggests that the RT-TDDFT/GGA method could describe processes following the autoionization processes such as Auger emission, while its applicability to more complex processes such as intermolecular Coulombic decay remains limited.

  1. The hyperbolic effect of density and strength of inter beta-cell coupling on islet bursting: a theoretical investigation

    Directory of Open Access Journals (Sweden)

    Wang Xujing

    2008-08-01

    Full Text Available Abstract Background Insulin, the principal regulating hormone of blood glucose, is released through the bursting of the pancreatic islets. Increasing evidence indicates the importance of islet morphostructure in its function, and the need of a quantitative investigation. Recently we have studied this problem from the perspective of islet bursting of insulin, utilizing a new 3D hexagonal closest packing (HCP model of islet structure that we have developed. Quantitative non-linear dependence of islet function on its structure was found. In this study, we further investigate two key structural measures: the number of neighboring cells that each β-cell is coupled to, nc, and the coupling strength, gc. Results β-cell clusters of different sizes with number of β-cells nβ ranging from 1–343, nc from 0–12, and gc from 0–1000 pS, were simulated. Three functional measures of islet bursting characteristics – fraction of bursting β-cells fb, synchronization index λ, and bursting period Tb, were quantified. The results revealed a hyperbolic dependence on the combined effect of nc and gc. From this we propose to define a dimensionless cluster coupling index or CCI, as a composite measure for islet morphostructural integrity. We show that the robustness of islet oscillatory bursting depends on CCI, with all three functional measures fb, λ and Tb increasing monotonically with CCI when it is small, and plateau around CCI = 1. Conclusion CCI is a good islet function predictor. It has the potential of linking islet structure and function, and providing insight to identify therapeutic targets for the preservation and restoration of islet β-cell mass and function.

  2. Incident energy and target dependence of interaction cross sections and density distribution of neutron drip-line nuclei

    International Nuclear Information System (INIS)

    Shimoura, S.

    1992-01-01

    The relation between nuclear density distribution and interaction cross section is discussed in terms of Glauber model. Based on the model, density distribution of neutron drip-line nucleus 11 Be and 11 Li is determined experimentally from incident energy dependence of interaction cross sections of 11 Be and 11 Li on light targets. The obtained distributions have long tails corresponding to neutron halos of loosely bound neutrons. (Author)

  3. Density dependence of a positron annihilation and positronium formation in H2 gas at temperatures between 77 and 297 K

    International Nuclear Information System (INIS)

    Laricchia, G.; Charlton, M.; Beling, C.D.; Griffith, T.C.

    1987-01-01

    Positron lifetime experiments have been performed on H 2 gas at temperatures between 77 and 297 K and in the density range from 12-160 Amagat. The extracted parameters are discussed in terms of current models. In the case of the positronium fraction it has been found that the observed density dependence can, in part, be interpreted using a combined Ore and spur model. (author)

  4. Density-dependent effects of ants on selection for bumble bee pollination in Polemonium viscosum.

    Science.gov (United States)

    Galen, Candace; Geib, Jennifer C

    2007-05-01

    Mutualisms are commonly exploited by cheater species that usurp rewards without providing reciprocal benefits. Yet most studies of selection between mutualist partners ignore interactions with third species and consequently overlook the impact of cheaters on evolution in the mutualism. Here, we explicitly investigate how the abundance of nectar-thieving ants (cheaters) influences selection in a pollination mutualism between bumble bees and the alpine skypilot, Polemonium viscosum. As suggested in past work with this species, bumble bees accounted for most of the seed production (78% +/- 6% [mean +/- SE]) in our high tundra study population and, in the absence of ants, exerted strong selection for large flowers. We tested for indirect effects of ant abundance on seed set through bumble bee pollination services (pollen delivery and pollen export) and a direct effect through flower damage. Ants reduced seed set per flower by 20% via flower damage. As ant density increased within experimental patches, the rate of flower damage rose, but pollen delivery and export did not vary significantly, showing that indirect effects of increased cheater abundance on pollinator service are negligible in this system. To address how ants affect selection for plant participation in the pollination mutualism we tested the impact of ant abundance on selection for bumble bee-mediated pollination. Results show that the impact of ants on fitness (seed set) accruing under bumble bee pollination is density dependent in P. viscosum. Selection for bumble bee pollination declined with increasing ant abundance in experimental patches, as predicted if cheaters constrain fitness returns of mutualist partner services. We also examined how ant abundance influences selection on flower size, a key component of plant investment in bumble bee pollination. We predicted that direct effects of ants would constrain bumble bee selection for large flowers. However, selection on flower size was significantly

  5. Quantum master equation method based on the broken-symmetry time-dependent density functional theory: application to dynamic polarizability of open-shell molecular systems.

    Science.gov (United States)

    Kishi, Ryohei; Nakano, Masayoshi

    2011-04-21

    A novel method for the calculation of the dynamic polarizability (α) of open-shell molecular systems is developed based on the quantum master equation combined with the broken-symmetry (BS) time-dependent density functional theory within the Tamm-Dancoff approximation, referred to as the BS-DFTQME method. We investigate the dynamic α density distribution obtained from BS-DFTQME calculations in order to analyze the spatial contributions of electrons to the field-induced polarization and clarify the contributions of the frontier orbital pair to α and its density. To demonstrate the performance of this method, we examine the real part of dynamic α of singlet 1,3-dipole systems having a variety of diradical characters (y). The frequency dispersion of α, in particular in the resonant region, is shown to strongly depend on the exchange-correlation functional as well as on the diradical character. Under sufficiently off-resonant condition, the dynamic α is found to decrease with increasing y and/or the fraction of Hartree-Fock exchange in the exchange-correlation functional, which enhances the spin polarization, due to the decrease in the delocalization effects of π-diradical electrons in the frontier orbital pair. The BS-DFTQME method with the BHandHLYP exchange-correlation functional also turns out to semiquantitatively reproduce the α spectra calculated by a strongly correlated ab initio molecular orbital method, i.e., the spin-unrestricted coupled-cluster singles and doubles.

  6. Adult trees cause density-dependent mortality in conspecific seedlings by regulating the frequency of pathogenic soil fungi.

    Science.gov (United States)

    Liang, Minxia; Liu, Xubing; Gilbert, Gregory S; Zheng, Yi; Luo, Shan; Huang, Fengmin; Yu, Shixiao

    2016-12-01

    Negative density-dependent seedling mortality has been widely detected in tropical, subtropical and temperate forests, with soil pathogens as a major driver. Here we investigated how host density affects the composition of soil pathogen communities and consequently influences the strength of plant-soil feedbacks. In field censuses of six 1-ha permanent plots, we found that survival was much lower for newly germinated seedlings that were surrounded by more conspecific adults. The relative abundance of pathogenic fungi in soil increased with increasing conspecific tree density for five of nine tree species; more soil pathogens accumulated around roots where adult tree density was higher, and this greater pathogen frequency was associated with lower seedling survival. Our findings show how tree density influences populations of soil pathogens, which creates plant-soil feedbacks that contribute to community-level and population-level compensatory trends in seedling survival. © 2016 John Wiley & Sons Ltd/CNRS.

  7. Separation of active and inactive fractions from starved culture of Vibrio parahaemolyticus by density dependent cell sorting.

    Science.gov (United States)

    Nayak, Binaya Bhusan; Kamiya, Eriko; Nishino, Tomohiko; Wada, Minoru; Nishimura, Masahiko; Kogure, Kazuhiro

    2005-01-01

    The co-existence of physiologically different cells in bacterial cultures is a general phenomenon. We have examined the applicability of the density dependent cell sorting (DDCS) method to separate subpopulations from a long-term starvation culture of Vibrio parahaemolyticus. The cells were subjected to Percoll density gradient and separated into 12 fractions of different buoyant densities, followed by measuring the cell numbers, culturability, respiratory activity and leucine incorporation activity. While more than 78% of cells were in lighter fractions, about 95% of culturable cells were present in heavier fractions. The high-density subpopulations also had high proportion of cells capable of forming formazan granules. Although this was accompanied by the cell specific INT-reduction rate, both leucine incorporation rates and INT-reduction rates per cell had a peak at mid-density fraction. The present results indicated that DDCS could be used to separate subpopulations of different physiological conditions.

  8. Does spike-timing-dependent synaptic plasticity couple or decouple neurons firing in synchrony?

    Directory of Open Access Journals (Sweden)

    Andreas eKnoblauch

    2012-08-01

    Full Text Available Spike synchronization is thought to have a constructive role for feature integration, attention, associativelearning, and the formation of bidirectionally connected Hebbian cell assemblies. By contrast, theoreticalstudies on spike-timing-dependent plasticity (STDP report an inherently decoupling influence of spikesynchronization on synaptic connections of coactivated neurons. For example, bidirectional synapticconnections as found in cortical areas could be reproduced only by assuming realistic models of STDP andrate coding. We resolve this conflict by theoretical analysis and simulation of various simple and realisticSTDP models that provide a more complete characterization of conditions when STDP leads to eithercoupling or decoupling of neurons firing in synchrony. In particular, we show that STDP consistentlycouples synchronized neurons if key model parameters are matched to physiological data: First, synapticpotentiation must be significantly stronger than synaptic depression for small (positive or negative timelags between presynaptic and postsynaptic spikes. Second, spike synchronization must be sufficientlyimprecise, for example, within a time window of 5-10msec instead of 1msec. Third, axonal propagationdelays should not be much larger than dendritic delays. Under these assumptions synchronized neuronswill be strongly coupled leading to a dominance of bidirectional synaptic connections even for simpleSTDP models and low mean firing rates at the level of spontaneous activity.

  9. Spin dependent disorder in a junction device with spin orbit couplings

    International Nuclear Information System (INIS)

    Ganguly, Sudin; Basu, Saurabh

    2016-01-01

    Using the multi-probe Landauer-BUttiker formula and Green's function approach, we calculate the longitudinal conductance (LC) and spin Hall conductance (SHC) numerically in a two-dimensional junction system with the Rashba and Dresselhaus spin orbit coupling (SOC) and spin dependent disorder (SDD) in presence of both random onsite and hopping disorder strengths. It has been found that when the strengths of the RSOC and DSOC are same, the SHC vanishes. Further in presence of random onsite or hopping disorder, the SHC is still zero when the strengths of the two types of SOC, that is Rashba and Dressselhaus are the same. This indicates that the cancellation of SHC is robust even in the presence of random disorder. Only with the inclusion of SDD (onsite or hopping), a non-zero SHC is found and it increases as the strength of SDD increases. The physical implication of the existence of a non-zero SHC has been explored in this work. Finally, we have compared the effect of onsite SDD and hopping SDD on both longitudinal and spin Hall conductances. (paper)

  10. Density of states and phase diagram of the antiferromagnetic spin chain with Dzyaloshinsky-Moriya interaction and spin-phonon coupling

    International Nuclear Information System (INIS)

    Wang Qin; Chen Hong; Zheng Hang

    2007-01-01

    The effects of DM interaction on the density-of-states, the dimerization and the phase diagram in the antiferromagnetic Heisenberg chain coupled with quantum phonons have been studied by a nonadiabatic analytical approach. The results show that the effect of the DM interaction is to increase the staggered antisymmetric spin exchange interaction order but to decrease the spin dimerization and their competitions result in the lattice dimerization ordering parameter to increase for large staggered DM interaction parameter β and decrease for small β. A crossover of β exists in which the dimerization ordering parameter changes non-monotonously. As the DM interaction parameter D increases, depending on the appropriate values of spin-phonon coupling, phonon frequency and β, the system undergoes phase transition from spin gapless state to gapped state or reversely and can even reenter between the two states. The relation between the phonon-staggered ordering parameter, the spin-dimer order parameter and the staggered DM interaction order parameter gives clearly their contributing weights to the lattice dimerization

  11. 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.

  12. Combined Effect of Piezoviscous Dependency and Non-Newtonian Couple Stress on Squeeze-Film Porous Annular Plate

    Science.gov (United States)

    Vasanth, K. R.; Hanumagowda, B. N.; Santhosh Kumar, J.

    2018-04-01

    Squeeze film investigations focus upon film pressure, load bearing quantity and the minimum thickness of film. The combined effect of pressure viscous dependent and non- Newtonian couple stress in porous annular plate is studied. The modified equations of one dimensional pressure, load bearing quantity, non dimensional squeeze time are obtained. The conclusions obtained in the study are found to be in very good agreement compared to the previous results which are published. The load carrying capacity is increased due to the variation in the pressure dependent viscosity and also due to the couple stress effect. Finally this results in change in the squeeze film timings.

  13. 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.)

  14. Curvature Dependence of Interfacial Properties for Associating Lennard—Jones Fluids: A Density Functional Study

    International Nuclear Information System (INIS)

    Sun Zong-Li; Kang Yan-Shuang

    2011-01-01

    Classical density functional theory is used to study the associating Lennard—Jones fluids in contact with spherical hard wall of different curvature radii. The interfacial properties including contact density and fluid-solid interfacial tension are investigated. The influences of associating energy, curvature of hard wall and the bulk density of fluids on these properties are analyzed in detail. The results may provide helpful clues to understand the interfacial properties of other complex fluids. (condensed matter: structure, mechanical and thermal properties)

  15. A density functional study of EPR hyperfine coupling of vanadocene(IV) complexes

    International Nuclear Information System (INIS)

    Honzicek, Jan; Vinklarek, Jaromir; Nachtigall, Petr

    2004-01-01

    Suitability of various exchange-correlation functionals for calculations of HFC tensors was investigated. It was found that A iso calculated with B3PW91 functional correlates fairly well with experimental A iso for broad range of vanadocene compounds. Simple scaling of calculated A iso was proposed. A good correspondence between experimental HFC tensors and those calculated at DFT optimised geometries was found. It is shown that structure of vanadocene complex can be assigned based on the comparison of experimental and theoretical HFC tensors and several examples are presented. The exchange functionals with large mixing of exact exchange (BHPB86) give A iso with an error that depends on the extent of spin-contamination of the wavefunction

  16. 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.

  17. Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory.

    Science.gov (United States)

    Zhekova, Hristina R; Seth, Michael; Ziegler, Tom

    2011-11-14

    We have recently developed a methodology for the calculation of exchange coupling constants J in weakly interacting polynuclear metal clusters. The method is based on unrestricted and restricted second order spin-flip constricted variational density functional theory (SF-CV(2)-DFT) and is here applied to eight binuclear copper systems. Comparison of the SF-CV(2)-DFT results with experiment and with results obtained from other DFT and wave function based methods has been made. Restricted SF-CV(2)-DFT with the BH&HLYP functional yields consistently J values in excellent agreement with experiment. The results acquired from this scheme are comparable in quality to those obtained by accurate multi-reference wave function methodologies such as difference dedicated configuration interaction and the complete active space with second-order perturbation theory. © 2011 American Institute of Physics

  18. Measurement of carbon nanotube microstructure relative density by optical attenuation and observation of size-dependent variations.

    Science.gov (United States)

    Park, Sei Jin; Schmidt, Aaron J; Bedewy, Mostafa; Hart, A John

    2013-07-21

    Engineering the density of carbon nanotube (CNT) forest microstructures is vital to applications such as electrical interconnects, micro-contact probes, and thermal interface materials. For CNT forests on centimeter-scale substrates, weight and volume can be used to calculate density. However, this is not suitable for smaller samples, including individual microstructures, and moreover does not enable mapping of spatial density variations within the forest. We demonstrate that the relative mass density of individual CNT microstructures can be measured by optical attenuation, with spatial resolution equaling the size of the focused spot. For this, a custom optical setup was built to measure the transmission of a focused laser beam through CNT microstructures. The transmittance was correlated with the thickness of the CNT microstructures by Beer-Lambert-Bouguer law to calculate the attenuation coefficient. We reveal that the density of CNT microstructures grown by CVD can depend on their size, and that the overall density of arrays of microstructures is affected significantly by run-to-run process variations. Further, we use the technique to quantify the change in CNT microstructure density due to capillary densification. This is a useful and accessible metrology technique for CNTs in future microfabrication processes, and will enable direct correlation of density to important properties such as stiffness and electrical conductivity.

  19. 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.

  20. 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