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.

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

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.

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

Tight-binding approximations to time-dependent density functional theory — A fast approach for the calculation of electronically excited states

Energy Technology Data Exchange (ETDEWEB)

Rüger, Robert, E-mail: rueger@scm.com [Scientific Computing & Modelling NV, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Department of Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Linnéstr. 2, 04103 Leipzig (Germany); Lenthe, Erik van [Scientific Computing & Modelling NV, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Heine, Thomas [Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Linnéstr. 2, 04103 Leipzig (Germany); Visscher, Lucas [Department of Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands)

2016-05-14

We propose a new method of calculating electronically excited states that combines a density functional theory based ground state calculation with a linear response treatment that employs approximations used in the time-dependent density functional based tight binding (TD-DFTB) approach. The new method termed time-dependent density functional theory TD-DFT+TB does not rely on the DFTB parametrization and is therefore applicable to systems involving all combinations of elements. We show that the new method yields UV/Vis absorption spectra that are in excellent agreement with computationally much more expensive TD-DFT calculations. Errors in vertical excitation energies are reduced by a factor of two compared to TD-DFTB.

Reactivity-induced time-dependencies of EBR-II linear and non-linear feedbacks

International Nuclear Information System (INIS)

Grimm, K.N.; Meneghetti, D.

1988-01-01

Time-dependent linear feedback reactivities are calculated for stereotypical subassemblies in the EBR-II reactor. These quantities are calculated from nodal reactivities obtained from a kinetic code analysis of an experiment in which the change in power resulted from the dropping of a control rod. Shown with these linear reactivities are the reactivity associated with the control-rod shaft contraction and also time-dependent non-linear (mainly bowing) component deduced from the inverse kinetics of the experimentally measured fission power and the calculated linear reactivities. (author)

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

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.

Air density dependence of the response of the PTW SourceCheck 4pi ionization chamber for 125I brachytherapy seeds.

Science.gov (United States)

Torres Del Río, J; Tornero-López, A M; Guirado, D; Pérez-Calatayud, J; Lallena, A M

2017-06-01

To analyze the air density dependence of the response of the new SourceCheck 4pi ionization chamber, manufactured by PTW. The air density dependence of three different SourceCheck 4pi chambers was studied by measuring 125 I sources. Measurements were taken by varying the pressure from 746.6 to 986.6hPa in a pressure chamber. Three different HDR 1000 Plus ionization chambers were also analyzed under similar conditions. A linear and a potential-like function of the air density were fitted to experimental data and their achievement in describing them was analyzed. SourceCheck 4pi chamber response showed a residual dependence on the air density once the standard pressure and temperature factor was applied. The chamber response was overestimated when the air density was below that under normal atmospheric conditions. A similar dependence was found for the HDR 1000 Plus chambers analyzed. A linear function of the air density permitted a very good description of this residual dependence, better than with a potential function. No significant variability between the different specimens of the same chamber model studied was found. The effect of overestimation observed in the chamber responses once they are corrected for the standard pressure and temperature may represent a non-negligible ∼4% overestimation in high altitude cities as ours (700m AMSL). This overestimation behaves linearly with the air density in all cases analyzed. Copyright © 2017 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

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.

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

A Bivariate Generalized Linear Item Response Theory Modeling Framework to the Analysis of Responses and Response Times.

Science.gov (United States)

Molenaar, Dylan; Tuerlinckx, Francis; van der Maas, Han L J

2015-01-01

A generalized linear modeling framework to the analysis of responses and response times is outlined. In this framework, referred to as bivariate generalized linear item response theory (B-GLIRT), separate generalized linear measurement models are specified for the responses and the response times that are subsequently linked by cross-relations. The cross-relations can take various forms. Here, we focus on cross-relations with a linear or interaction term for ability tests, and cross-relations with a curvilinear term for personality tests. In addition, we discuss how popular existing models from the psychometric literature are special cases in the B-GLIRT framework depending on restrictions in the cross-relation. This allows us to compare existing models conceptually and empirically. We discuss various extensions of the traditional models motivated by practical problems. We also illustrate the applicability of our approach using various real data examples, including data on personality and cognitive ability.

Time-Dependent-Asymmetric-Linear-Parsimonious Ancestral State Reconstruction.

Science.gov (United States)

Didier, Gilles

2017-10-01

The time-dependent-asymmetric-linear parsimony is an ancestral state reconstruction method which extends the standard linear parsimony (a.k.a. Wagner parsimony) approach by taking into account both branch lengths and asymmetric evolutionary costs for reconstructing quantitative characters (asymmetric costs amount to assuming an evolutionary trend toward the direction with the lowest cost). A formal study of the influence of the asymmetry parameter shows that the time-dependent-asymmetric-linear parsimony infers states which are all taken among the known states, except for some degenerate cases corresponding to special values of the asymmetry parameter. This remarkable property holds in particular for the Wagner parsimony. This study leads to a polynomial algorithm which determines, and provides a compact representation of, the parametric reconstruction of a phylogenetic tree, that is for all the unknown nodes, the set of all the possible reconstructed states associated with the asymmetry parameters leading to them. The time-dependent-asymmetric-linear parsimony is finally illustrated with the parametric reconstruction of the body size of cetaceans.

Time-dependent switched discrete-time linear systems control and filtering

CERN Document Server

Zhang, Lixian; Shi, Peng; Lu, Qiugang

2016-01-01

This book focuses on the basic control and filtering synthesis problems for discrete-time switched linear systems under time-dependent switching signals. Chapter 1, as an introduction of the book, gives the backgrounds and motivations of switched systems, the definitions of the typical time-dependent switching signals, the differences and links to other types of systems with hybrid characteristics and a literature review mainly on the control and filtering for the underlying systems. By summarizing the multiple Lyapunov-like functions (MLFs) approach in which different requirements on comparisons of Lyapunov function values at switching instants, a series of methodologies are developed for the issues on stability and stabilization, and l2-gain performance or tube-based robustness for l∞ disturbance, respectively, in Chapters 2 and 3. Chapters 4 and 5 are devoted to the control and filtering problems for the time-dependent switched linear systems with either polytopic uncertainties or measurable time-varying...

An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra

Energy Technology Data Exchange (ETDEWEB)

Goings, Joshua J.; Li, Xiaosong, E-mail: xsli@uw.edu [Department of Chemistry, University of Washington, Seattle, Washington 98195 (United States)

2016-06-21

One of the challenges of interpreting electronic circular dichroism (ECD) band spectra is that different states may have different rotatory strength signs, determined by their absolute configuration. If the states are closely spaced and opposite in sign, observed transitions may be washed out by nearby states, unlike absorption spectra where transitions are always positive additive. To accurately compute ECD bands, it is necessary to compute a large number of excited states, which may be prohibitively costly if one uses the linear-response time-dependent density functional theory (TDDFT) framework. Here we implement a real-time, atomic-orbital based TDDFT method for computing the entire ECD spectrum simultaneously. The method is advantageous for large systems with a high density of states. In contrast to previous implementations based on real-space grids, the method is variational, independent of nuclear orientation, and does not rely on pseudopotential approximations, making it suitable for computation of chiroptical properties well into the X-ray regime.

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.

Linear density response function in the projector augmented wave method

DEFF Research Database (Denmark)

Yan, Jun; Mortensen, Jens Jørgen; Jacobsen, Karsten Wedel

2011-01-01

We present an implementation of the linear density response function within the projector-augmented wave method with applications to the linear optical and dielectric properties of both solids, surfaces, and interfaces. The response function is represented in plane waves while the single...... functions of Si, C, SiC, AlP, and GaAs compare well with previous calculations. While optical properties of semiconductors, in particular excitonic effects, are generally not well described by ALDA, we obtain excellent agreement with experiments for the surface loss function of graphene and the Mg(0001...

Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals

Energy Technology Data Exchange (ETDEWEB)

Zuehlsdorff, T. J., E-mail: tjz21@cam.ac.uk; Payne, M. C. [Cavendish Laboratory, J. J. Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Hine, N. D. M. [Department of Physics, University of Warwick, Coventry CV4 7AL (United Kingdom); Haynes, P. D. [Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom)

2015-11-28

We present a solution of the full time-dependent density-functional theory (TDDFT) eigenvalue equation in the linear response formalism exhibiting a linear-scaling computational complexity with system size, without relying on the simplifying Tamm-Dancoff approximation (TDA). The implementation relies on representing the occupied and unoccupied subspaces with two different sets of in situ optimised localised functions, yielding a very compact and efficient representation of the transition density matrix of the excitation with the accuracy associated with a systematic basis set. The TDDFT eigenvalue equation is solved using a preconditioned conjugate gradient algorithm that is very memory-efficient. The algorithm is validated on a small test molecule and a good agreement with results obtained from standard quantum chemistry packages is found, with the preconditioner yielding a significant improvement in convergence rates. The method developed in this work is then used to reproduce experimental results of the absorption spectrum of bacteriochlorophyll in an organic solvent, where it is demonstrated that the TDA fails to reproduce the main features of the low energy spectrum, while the full TDDFT equation yields results in good qualitative agreement with experimental data. Furthermore, the need for explicitly including parts of the solvent into the TDDFT calculations is highlighted, making the treatment of large system sizes necessary that are well within reach of the capabilities of the algorithm introduced here. Finally, the linear-scaling properties of the algorithm are demonstrated by computing the lowest excitation energy of bacteriochlorophyll in solution. The largest systems considered in this work are of the same order of magnitude as a variety of widely studied pigment-protein complexes, opening up the possibility of studying their properties without having to resort to any semiclassical approximations to parts of the protein environment.

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.

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

Impurity strength and impurity domain modulated frequency-dependent linear and second non-linear response properties of doped quantum dots

Energy Technology Data Exchange (ETDEWEB)

Datta, Nirmal Kumar [Department of Physics, Suri Vidyasagar College, Suri, Birbhum 731 101, West Bengal (India); Ghosh, Manas [Department of Chemistry, Physical Chemistry Section, Visva Bharati University, Santiniketan, Birbhum 731 235, West Bengal (India)

2011-08-15

We explore the pattern of frequency-dependent linear and second non-linear optical responses of repulsive impurity doped quantum dots harmonically confined in two dimensions. The dopant impurity potential chosen assumes a Gaussian form and it is doped into an on-center location. The quantum dot is subject to a periodically oscillating external electric field. For some fixed values of transverse magnetic field strength ({omega}{sub c}) and harmonic confinement potential ({omega}{sub 0}), the influence of impurity strength (V{sub 0}) and impurity domain ({xi}) on the diagonal components of the frequency-dependent linear ({alpha}{sub xx} and {alpha}{sub yy}) and second non-linear ({gamma}{sub xxxx} and {gamma}{sub yyyy}) responses of the dot are computed through a linear variational route. The investigations reveal that the optical responses undergo enhancement with increase in both V{sub 0} and {xi} values. However, in the limitingly small dopant strength regime one observes a drop in the optical responses with increase in V{sub 0}. A time-average rate of energy transfer to the system is often invoked to support the findings. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

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)

Non-Markovian linear response theory for quantum open systems and its applications.

Science.gov (United States)

Shen, H Z; Li, D X; Yi, X X

2017-01-01

The Kubo formula is an equation that expresses the linear response of an observable due to a time-dependent perturbation. It has been extended from closed systems to open systems in recent years under the Markovian approximation, but is barely explored for open systems in non-Markovian regimes. In this paper, we derive a formula for the linear response of an open system to a time-independent external field. This response formula is available for both Markovian and non-Markovian dynamics depending on parameters in the spectral density of the environment. As an illustration of the theory, the Hall conductance of a two-band system subjected to environments is derived and discussed. With the tight-binding model, we point out the Hall conductance changes from Markovian to non-Markovian dynamics by modulating the spectral density of the environment. Our results suggest a way to the controlling of the system response, which has potential applications for quantum statistical mechanics and condensed matter physics.

Excited state nuclear forces from the Tamm-Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework

Science.gov (United States)

Hutter, Jürg

2003-03-01

An efficient formulation of time-dependent linear response density functional theory for the use within the plane wave basis set framework is presented. The method avoids the transformation of the Kohn-Sham matrix into the canonical basis and references virtual orbitals only through a projection operator. Using a Lagrangian formulation nuclear derivatives of excited state energies within the Tamm-Dancoff approximation are derived. The algorithms were implemented into a pseudo potential/plane wave code and applied to the calculation of adiabatic excitation energies, optimized geometries and vibrational frequencies of three low lying states of formaldehyde. An overall good agreement with other time-dependent density functional calculations, multireference configuration interaction calculations and experimental data was found.

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.

Non-linear behaviour of power density and exposure time of argon laser on ocular tissues

Energy Technology Data Exchange (ETDEWEB)

El-Sayed, E M; Talaat, M S; Salem, E F [Physics Department, Faculty of Science, Ain Shams University, Cairo (Egypt)

1997-12-31

In ophthalmology, the thermal effect of argon laser is the most widely used category of laser- tissue interaction. The rise in tissue temperature has to exceed a threshold value for photo coagulation of retinal blood vessels. This value mainly depends on the laser. The most suitable argon laser power P and exposure time (t) which would be more effective for thermal and electrical behaviour of chicken eye was studied. This was achieved by measuring the variations in ocular temperature in electroretinogram (ERG) records under the effect of argon experiment, while power density (P) and exposure time (t) were varied in four different ways for each dose (pt). Results indicated that for the same laser dose, the temperature distribution of the eye, using low power density and high exposure time was higher than that high power density and low exposure time, indicating non-linearity of the laser dose. This finding was confirmed by ERG records which showed similar variations in b-wave latency, amplitude and duration, for the laser exposure conditions. This indicates variations in retinal function due to laser-dependent temperature variations. 5 figs., 3 tabs.

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

Electromagnetic response in kinetic energy driven cuprate superconductors: Linear response approach

International Nuclear Information System (INIS)

Krzyzosiak, Mateusz; Huang, Zheyu; Feng, Shiping; Gonczarek, Ryszard

2010-01-01

Within the framework of the kinetic energy driven superconductivity, the electromagnetic response in cuprate superconductors is studied in the linear response approach. The kernel of the response function is evaluated and employed to calculate the local magnetic field profile, the magnetic field penetration depth, and the superfluid density, based on the specular reflection model for a purely transverse vector potential. It is shown that the low temperature magnetic field profile follows an exponential decay at the surface, while the magnetic field penetration depth depends linearly on temperature, except for the strong deviation from the linear characteristics at extremely low temperatures. The superfluid density is found to decrease linearly with decreasing doping concentration in the underdoped regime. The problem of gauge invariance is addressed and an approximation for the dressed current vertex, which does not violate local charge conservation is proposed and discussed.

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)

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.

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.

The time-walk of analog constant fraction discriminators using very fast scintillator detectors with linear and non-linear energy response

Energy Technology Data Exchange (ETDEWEB)

Regis, J.-M., E-mail: regis@ikp.uni-koeln.de [Institut fuer Kernphysik der Universitaet zu Koeln, Zuelpicher Str. 77, 50937 Koeln (Germany); Rudigier, M.; Jolie, J.; Blazhev, A.; Fransen, C.; Pascovici, G.; Warr, N. [Institut fuer Kernphysik der Universitaet zu Koeln, Zuelpicher Str. 77, 50937 Koeln (Germany)

2012-08-21

The electronic {gamma}-{gamma} fast timing technique allows for direct nuclear lifetime determination down to the few picoseconds region by measuring the time difference between two coincident {gamma}-ray transitions. Using high resolution ultra-fast LaBr{sub 3}(Ce) scintillator detectors in combination with the recently developed mirror symmetric centroid difference method, nuclear lifetimes are measured with a time resolving power of around 5 ps. The essence of the method is to calibrate the energy dependent position (centroid) of the prompt response function of the setup which is obtained for simultaneously occurring events. This time-walk of the prompt response function induced by the analog constant fraction discriminator has been determined by systematic measurements using different photomultiplier tubes and timing adjustments of the constant fraction discriminator. We propose a universal calibration function which describes the time-walk or the combined {gamma}-{gamma} time-walk characteristics, respectively, for either a linear or a non-linear amplitude versus energy dependency of the scintillator detector output pulses.

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

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

Local and linear chemical reactivity response functions at finite temperature in density functional theory

International Nuclear Information System (INIS)

Franco-Pérez, Marco; Ayers, Paul W.; Gázquez, José L.; Vela, Alberto

2015-01-01

We explore the local and nonlocal response functions of the grand canonical potential density functional at nonzero temperature. In analogy to the zero-temperature treatment, local (e.g., the average electron density and the local softness) and nonlocal (e.g., the softness kernel) intrinsic response functions are defined as partial derivatives of the grand canonical potential with respect to its thermodynamic variables (i.e., the chemical potential of the electron reservoir and the external potential generated by the atomic nuclei). To define the local and nonlocal response functions of the electron density (e.g., the Fukui function, the linear density response function, and the dual descriptor), we differentiate with respect to the average electron number and the external potential. The well-known mathematical relationships between the intrinsic response functions and the electron-density responses are generalized to nonzero temperature, and we prove that in the zero-temperature limit, our results recover well-known identities from the density functional theory of chemical reactivity. Specific working equations and numerical results are provided for the 3-state ensemble model

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.

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)

Linear response approach to active Brownian particles in time-varying activity fields

Science.gov (United States)

Merlitz, Holger; Vuijk, Hidde D.; Brader, Joseph; Sharma, Abhinav; Sommer, Jens-Uwe

2018-05-01

In a theoretical and simulation study, active Brownian particles (ABPs) in three-dimensional bulk systems are exposed to time-varying sinusoidal activity waves that are running through the system. A linear response (Green-Kubo) formalism is applied to derive fully analytical expressions for the torque-free polarization profiles of non-interacting particles. The activity waves induce fluxes that strongly depend on the particle size and may be employed to de-mix mixtures of ABPs or to drive the particles into selected areas of the system. Three-dimensional Langevin dynamics simulations are carried out to verify the accuracy of the linear response formalism, which is shown to work best when the particles are small (i.e., highly Brownian) or operating at low activity levels.

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)

Time-dependent tumour repopulation factors in linear-quadratic equations

International Nuclear Information System (INIS)

Dale, R.G.

1989-01-01

Tumour proliferation effects can be tentatively quantified in the linear-quadratic (LQ) method by the incorporation of a time-dependent factor, the magnitude of which is related both to the value of α in the tumour α/β ratio, and to the tumour doubling time. The method, the principle of which has been suggested by a numbre of other workers for use in fractionated therapy, is here applied to both fractionated and protracted radiotherapy treatments, and examples of its uses are given. By assuming that repopulation of late-responding tissues is significant during normal treatment strategies in terms of the behaviour of the Extrapolated Response Dose (ERD). Although the numerical credibility of the analysis used here depends on the reliability of the LQ model, and on the assumption that the rate of repopulation is constant throughout treatment, the predictions are consistent with other lines of reasoning which point to the advantages of accelerated hyperfractionation. In particular, it is demonstrated that accelerated fractionation represents a relatively 'foregiving' treatment which enables tumours of a variety of sensitivities and clonogenic growth rates to be treated moderately successfully, even though the critical cellular parameters may not be known in individual cases. The analysis also suggests that tumours which combine low intrinsic sensitivity with a very short doubling time might be bettter controlled by low dose-rate continuous therapy than by almost any form of accelerated hyperfractionation. (author). 24 refs.; 5 figs

Path integral density matrix dynamics: a method for calculating time-dependent properties in thermal adiabatic and non-adiabatic systems.

Science.gov (United States)

Habershon, Scott

2013-09-14

We introduce a new approach for calculating quantum time-correlation functions and time-dependent expectation values in many-body thermal systems; both electronically adiabatic and non-adiabatic cases can be treated. Our approach uses a path integral simulation to sample an initial thermal density matrix; subsequent evolution of this density matrix is equivalent to solution of the time-dependent Schrödinger equation, which we perform using a linear expansion of Gaussian wavepacket basis functions which evolve according to simple classical-like trajectories. Overall, this methodology represents a formally exact approach for calculating time-dependent quantum properties; by introducing approximations into both the imaginary-time and real-time propagations, this approach can be adapted for complex many-particle systems interacting through arbitrary potentials. We demonstrate this method for the spin Boson model, where we find good agreement with numerically exact calculations. We also discuss future directions of improvement for our approach with a view to improving accuracy and efficiency.

Path integral density matrix dynamics: A method for calculating time-dependent properties in thermal adiabatic and non-adiabatic systems

International Nuclear Information System (INIS)

Habershon, Scott

2013-01-01

We introduce a new approach for calculating quantum time-correlation functions and time-dependent expectation values in many-body thermal systems; both electronically adiabatic and non-adiabatic cases can be treated. Our approach uses a path integral simulation to sample an initial thermal density matrix; subsequent evolution of this density matrix is equivalent to solution of the time-dependent Schrödinger equation, which we perform using a linear expansion of Gaussian wavepacket basis functions which evolve according to simple classical-like trajectories. Overall, this methodology represents a formally exact approach for calculating time-dependent quantum properties; by introducing approximations into both the imaginary-time and real-time propagations, this approach can be adapted for complex many-particle systems interacting through arbitrary potentials. We demonstrate this method for the spin Boson model, where we find good agreement with numerically exact calculations. We also discuss future directions of improvement for our approach with a view to improving accuracy and efficiency

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

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.

Linear response to long wavelength fluctuations using curvature simulations

Energy Technology Data Exchange (ETDEWEB)

Baldauf, Tobias; Zaldarriaga, Matias [School of Natural Sciences, Institute for Advanced Study, Princeton, NJ (United States); Seljak, Uroš [Physics Department, Astronomy Department and Lawrence Berkeley National Laboratory, University of California, Berkeley, CA (United States); Senatore, Leonardo, E-mail: baldauf@ias.edu, E-mail: useljak@berkeley.edu, E-mail: senatore@stanford.edu, E-mail: matiasz@ias.edu [Stanford Institute for Theoretical Physics, Stanford University, Stanford, CA (United States)

2016-09-01

We study the local response to long wavelength fluctuations in cosmological N -body simulations, focusing on the matter and halo power spectra, halo abundance and non-linear transformations of the density field. The long wavelength mode is implemented using an effective curved cosmology and a mapping of time and distances. The method provides an alternative, more direct, way to measure the isotropic halo biases. Limiting ourselves to the linear case, we find generally good agreement between the biases obtained from the curvature method and the traditional power spectrum method at the level of a few percent. We also study the response of halo counts to changes in the variance of the field and find that the slope of the relation between the responses to density and variance differs from the naïve derivation assuming a universal mass function by approximately 8–20%. This has implications for measurements of the amplitude of local non-Gaussianity using scale dependent bias. We also analyze the halo power spectrum and halo-dark matter cross-spectrum response to long wavelength fluctuations and derive second order halo bias from it, as well as the super-sample variance contribution to the galaxy power spectrum covariance matrix.

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.

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.

Is the time-dependent behaviour of the aortic valve intrinsically quasi-linear?

Science.gov (United States)

Anssari-Benam, Afshin

2014-05-01

The widely popular quasi-linear viscoelasticity (QLV) theory has been employed extensively in the literature for characterising the time-dependent behaviour of many biological tissues, including the aortic valve (AV). However, in contrast to other tissues, application of QLV to AV data has been met with varying success, with studies reporting discrepancies in the values of the associated quantified parameters for data collected from different timescales in experiments. Furthermore, some studies investigating the stress-relaxation phenomenon in valvular tissues have suggested discrete relaxation spectra, as an alternative to the continuous spectrum proposed by the QLV. These indications put forward a more fundamental question: Is the time-dependent behaviour of the aortic valve intrinsically quasi-linear? In other words, can the inherent characteristics of the tissue that govern its biomechanical behaviour facilitate a quasi-linear time-dependent behaviour? This paper attempts to address these questions by presenting a mathematical analysis to derive the expressions for the stress-relaxation G( t) and creep J( t) functions for the AV tissue within the QLV theory. The principal inherent characteristic of the tissue is incorporated into the QLV formulation in the form of the well-established gradual fibre recruitment model, and the corresponding expressions for G( t) and J( t) are derived. The outcomes indicate that the resulting stress-relaxation and creep functions do not appear to voluntarily follow the observed experimental trends reported in previous studies. These results highlight that the time-dependent behaviour of the AV may not be quasi-linear, and more suitable theoretical criteria and models may be required to explain the phenomenon based on tissue's microstructure, and for more accurate estimation of the associated material parameters. In general, these results may further be applicable to other planar soft tissues of the same class, i.e. with the same

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.)

A heteroscedastic generalized linear model with a non-normal speed factor for responses and response times.

Science.gov (United States)

Molenaar, Dylan; Bolsinova, Maria

2017-05-01

In generalized linear modelling of responses and response times, the observed response time variables are commonly transformed to make their distribution approximately normal. A normal distribution for the transformed response times is desirable as it justifies the linearity and homoscedasticity assumptions in the underlying linear model. Past research has, however, shown that the transformed response times are not always normal. Models have been developed to accommodate this violation. In the present study, we propose a modelling approach for responses and response times to test and model non-normality in the transformed response times. Most importantly, we distinguish between non-normality due to heteroscedastic residual variances, and non-normality due to a skewed speed factor. In a simulation study, we establish parameter recovery and the power to separate both effects. In addition, we apply the model to a real data set. © 2017 The Authors. British Journal of Mathematical and Statistical Psychology published by John Wiley & Sons Ltd on behalf of British Psychological Society.

Fast response densitometer for measuring liquid density

Science.gov (United States)

1972-01-01

Densitometer was developed which produces linear voltage proportional to changes in density of flowing liquid hydrogen. Unit has fast response time and good system stability, statistical variation, and thermal equilibrium. System accuracy is 2 percent of total density span. Basic design may be altered to include measurement of other flowing materials.

Density and spin linear response of atomic Fermi superfluids with population imbalance in the BCS–BEC crossover

International Nuclear Information System (INIS)

Guo, Hao; Li, Yang; He, Yan; Chien, Chih-Chun

2014-01-01

We present a theoretical study of the density and spin (representing the two components) linear response of Fermi superfluids with tunable attractive interactions and population imbalance. In both linear response theories, we find that the fluctuations of the order parameter must be treated on equal footing with the gauge transformations associated with the symmetries of the Hamiltonian so that important constraints including various sum rules can be satisfied. Both theories can be applied to the whole BCS–Bose–Einstein condensation crossover. The spin linear responses are qualitatively different with and without population imbalance because collective-mode effects from the fluctuations of the order parameter survive in the presence of population imbalance, even though the associated symmetry is not broken by the order parameter. Since a polarized superfluid becomes unstable at low temperatures in the weak and intermediate coupling regimes, we found that the density and spin susceptibilities diverge as the system approaches the unstable regime, but the emergence of phase separation preempts the divergence. (paper)

Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework

International Nuclear Information System (INIS)

Morzan, Uriel N.; Ramírez, Francisco F.; Scherlis, Damián A.; Oviedo, M. Belén; Sánchez, Cristián G.; Lebrero, Mariano C. González

2014-01-01

This article presents a time dependent density functional theory (TDDFT) implementation to propagate the Kohn-Sham equations in real time, including the effects of a molecular environment through a Quantum-Mechanics Molecular-Mechanics (QM-MM) hamiltonian. The code delivers an all-electron description employing Gaussian basis functions, and incorporates the Amber force-field in the QM-MM treatment. The most expensive parts of the computation, comprising the commutators between the hamiltonian and the density matrix—required to propagate the electron dynamics—, and the evaluation of the exchange-correlation energy, were migrated to the CUDA platform to run on graphics processing units, which remarkably accelerates the performance of the code. The method was validated by reproducing linear-response TDDFT results for the absorption spectra of several molecular species. Two different schemes were tested to propagate the quantum dynamics: (i) a leap-frog Verlet algorithm, and (ii) the Magnus expansion to first-order. These two approaches were confronted, to find that the Magnus scheme is more efficient by a factor of six in small molecules. Interestingly, the presence of iron was found to seriously limitate the length of the integration time step, due to the high frequencies associated with the core-electrons. This highlights the importance of pseudopotentials to alleviate the cost of the propagation of the inner states when heavy nuclei are present. Finally, the methodology was applied to investigate the shifts induced by the chemical environment on the most intense UV absorption bands of two model systems of general relevance: the formamide molecule in water solution, and the carboxy-heme group in Flavohemoglobin. In both cases, shifts of several nanometers are observed, consistently with the available experimental data

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.

Response moderation models for conditional dependence between response time and response accuracy.

Science.gov (United States)

Bolsinova, Maria; Tijmstra, Jesper; Molenaar, Dylan

2017-05-01

It is becoming more feasible and common to register response times in the application of psychometric tests. Researchers thus have the opportunity to jointly model response accuracy and response time, which provides users with more relevant information. The most common choice is to use the hierarchical model (van der Linden, 2007, Psychometrika, 72, 287), which assumes conditional independence between response time and accuracy, given a person's speed and ability. However, this assumption may be violated in practice if, for example, persons vary their speed or differ in their response strategies, leading to conditional dependence between response time and accuracy and confounding measurement. We propose six nested hierarchical models for response time and accuracy that allow for conditional dependence, and discuss their relationship to existing models. Unlike existing approaches, the proposed hierarchical models allow for various forms of conditional dependence in the model and allow the effect of continuous residual response time on response accuracy to be item-specific, person-specific, or both. Estimation procedures for the models are proposed, as well as two information criteria that can be used for model selection. Parameter recovery and usefulness of the information criteria are investigated using simulation, indicating that the procedure works well and is likely to select the appropriate model. Two empirical applications are discussed to illustrate the different types of conditional dependence that may occur in practice and how these can be captured using the proposed hierarchical models. © 2016 The British Psychological Society.

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.

Construction of exact invariants of time-dependent linear nonholonomic dynamical systems

International Nuclear Information System (INIS)

Fu Jingli; Jimenez, Salvador; Tang Yifa; Vazquez, Luis

2008-01-01

In this work, we build exact dynamical invariants for time-dependent, linear, nonholonomic Hamiltonian systems in two dimensions. Our aim is to obtain an additional insight into the theoretical understanding of generalized Hamilton canonical equations. In particular, we investigate systems represented by a quadratic Hamiltonian subject to linear nonholonomic constraints. We use a Lie algebraic method on the systems to build the invariants. The role and scope of these invariants is pointed out

Construction of exact invariants of time-dependent linear nonholonomic dynamical systems

Energy Technology Data Exchange (ETDEWEB)

Fu Jingli [Institute of Mathematical Physics, Zhejiang Sci-Tech University, Hangzhou 310018 (China)], E-mail: sqfujingli@163.com; Jimenez, Salvador [Departamento de Matematica Aplicada TTII, E.T.S.I. Telecomunicacion, Universidad Politecnica de Madrid, 28040 Madrid (Spain); Tang Yifa [State Key Laboratory of Scientific and Engineering Computing, ICMSEC, Academy of Mathematics and Systems Science, Chinese Academy of Sciences, PO Box 2719, Beijing 100080 (China); Vazquez, Luis [Departamento de Matematica Aplicada Facultad de Informatica, Universidad Complutense de Madrid, 28040 Madrid (Spain); Centro de Astrobiologia (CSIC-INTA), Torrejon de Ardoz, 28850 Madrid (Spain)

2008-03-03

In this work, we build exact dynamical invariants for time-dependent, linear, nonholonomic Hamiltonian systems in two dimensions. Our aim is to obtain an additional insight into the theoretical understanding of generalized Hamilton canonical equations. In particular, we investigate systems represented by a quadratic Hamiltonian subject to linear nonholonomic constraints. We use a Lie algebraic method on the systems to build the invariants. The role and scope of these invariants is pointed out.

Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory.

Science.gov (United States)

Zhang, Yu; Mukamel, Shaul; Khalil, Munira; Govind, Niranjan

2015-12-08

Valence-to-core (VtC) X-ray emission spectroscopy (XES) has emerged as a powerful technique for the structural characterization of complex organometallic compounds in realistic environments. Since the spectrum represents electronic transitions from the ligand molecular orbitals to the core holes of the metal centers, the approach is more chemically sensitive to the metal-ligand bonding character compared with conventional X-ray absorption techniques. In this paper we study how linear-response time-dependent density functional theory (LR-TDDFT) can be harnessed to simulate K-edge VtC X-ray emission spectra reliably. LR-TDDFT allows one to go beyond the single-particle picture that has been extensively used to simulate VtC-XES. We consider seven low- and high-spin model complexes involving chromium, manganese, and iron transition metal centers. Our results are in good agreement with experiment.

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.

Time-dependent image potential at a metal surface

International Nuclear Information System (INIS)

Alducin, M.; Diez Muino, R.; Juaristi, J.I.

2003-01-01

Transient effects in the image potential induced by a point charge suddenly created in front of a metal surface are studied. The time evolution of the image potential is calculated using linear response theory. Two different time scales are defined: (i) the time required for the creation of the image potential and (ii) the time it takes to converge to its stationary value. Their dependence on the distance of the charge to the surface is discussed. The effect of the electron gas damping is also analyzed. For a typical metallic density, the order of magnitude of the creation time is 0.1 fs, whereas for a charge created close to the surface the convergence time is around 1-2 fs

Self-consistent predictor/corrector algorithms for stable and efficient integration of the time-dependent Kohn-Sham equation

Science.gov (United States)

Zhu, Ying; Herbert, John M.

2018-01-01

The "real time" formulation of time-dependent density functional theory (TDDFT) involves integration of the time-dependent Kohn-Sham (TDKS) equation in order to describe the time evolution of the electron density following a perturbation. This approach, which is complementary to the more traditional linear-response formulation of TDDFT, is more efficient for computation of broad-band spectra (including core-excited states) and for systems where the density of states is large. Integration of the TDKS equation is complicated by the time-dependent nature of the effective Hamiltonian, and we introduce several predictor/corrector algorithms to propagate the density matrix, one of which can be viewed as a self-consistent extension of the widely used modified-midpoint algorithm. The predictor/corrector algorithms facilitate larger time steps and are shown to be more efficient despite requiring more than one Fock build per time step, and furthermore can be used to detect a divergent simulation on-the-fly, which can then be halted or else the time step modified.

Stability and Linear Quadratic Differential Games of Discrete-Time Markovian Jump Linear Systems with State-Dependent Noise

Directory of Open Access Journals (Sweden)

Huiying Sun

2014-01-01

Full Text Available We mainly consider the stability of discrete-time Markovian jump linear systems with state-dependent noise as well as its linear quadratic (LQ differential games. A necessary and sufficient condition involved with the connection between stochastic Tn-stability of Markovian jump linear systems with state-dependent noise and Lyapunov equation is proposed. And using the theory of stochastic Tn-stability, we give the optimal strategies and the optimal cost values for infinite horizon LQ stochastic differential games. It is demonstrated that the solutions of infinite horizon LQ stochastic differential games are concerned with four coupled generalized algebraic Riccati equations (GAREs. Finally, an iterative algorithm is presented to solve the four coupled GAREs and a simulation example is given to illustrate the effectiveness of it.

Influence of linear-energy-dependent density of states on two-band superconductors: Three-square-well model approach

International Nuclear Information System (INIS)

Ogbuu, O.A.; Abah, O.C.; Asomba, G.C.; Okoye, C.M.I.

2011-01-01

We derived the transition temperature and the isotope exponent of two-band superconductor. We employed Bogoliubov-Valatin formalism assuming a three-square-well potential. The effect of linear-energy-dependent electronic DOS in superconductors is considered. The relevance of the studies to MgB 2 is analyzed. We have derived the expressions for the transition temperature and the isotope effect exponent within the framework of Bogoliubov-Valatin two-band formalism using a linear-energy-dependent electronic density of states assuming a three-square-well potentials model. Our results show that the approach could be used to account for a wide range of values of the transition temperature and isotope effect exponent. The relevance of the present calculations to MgB 2 is analyzed.

Self-consistent DFT +U method for real-space time-dependent density functional theory calculations

Science.gov (United States)

Tancogne-Dejean, Nicolas; Oliveira, Micael J. T.; Rubio, Angel

2017-12-01

We implemented various DFT+U schemes, including the Agapito, Curtarolo, and Buongiorno Nardelli functional (ACBN0) self-consistent density-functional version of the DFT +U method [Phys. Rev. X 5, 011006 (2015), 10.1103/PhysRevX.5.011006] within the massively parallel real-space time-dependent density functional theory (TDDFT) code octopus. We further extended the method to the case of the calculation of response functions with real-time TDDFT+U and to the description of noncollinear spin systems. The implementation is tested by investigating the ground-state and optical properties of various transition-metal oxides, bulk topological insulators, and molecules. Our results are found to be in good agreement with previously published results for both the electronic band structure and structural properties. The self-consistent calculated values of U and J are also in good agreement with the values commonly used in the literature. We found that the time-dependent extension of the self-consistent DFT+U method yields improved optical properties when compared to the empirical TDDFT+U scheme. This work thus opens a different theoretical framework to address the nonequilibrium properties of correlated systems.

Rate-Independent Processes with Linear Growth Energies and Time-Dependent Boundary Conditions

Czech Academy of Sciences Publication Activity Database

Kružík, Martin; Zimmer, J.

2012-01-01

Roč. 5, č. 3 (2012), s. 591-604 ISSN 1937-1632 R&D Projects: GA AV ČR IAA100750802 Grant - others:GA ČR(CZ) GAP201/10/0357 Institutional research plan: CEZ:AV0Z10750506 Keywords : concentrations * oscillations * time - dependent boundary conditions * rate-independent evolution Subject RIV: BA - General Mathematics http://library.utia.cas.cz/separaty/2011/MTR/kruzik-rate-independent processes with linear growth energies and time - dependent boundary conditions.pdf

Photodetachment of the H− ion in a linear time-dependent electric field

International Nuclear Information System (INIS)

Wang, De-Hua; Chen, Zhaohang; Cheng, Shaohao

2016-01-01

Using the time-dependent closed orbit theory, we study the photodetachment of the H − ion in a linear time-dependent electric field for the first time. An analytical formula for calculating the time-dependent photodetachment cross section of this system has been put forward. It is found when the external electric field changes very slowly with time, there is only one closed orbit of the detached electron and the photodetachment cross section is quite stable. However, when the electric field changes quickly with time, three different types of closed orbits are found and the photodetachment cross section oscillates in a much more complex way. The connection of each type of closed orbit with the oscillatory structure in the photodetachment cross section is analyzed quantitatively. In addition, the photon energy and the laser field parameters can also have great influence on the time-dependent photodetachment cross section of this system. This study provides a clear and intuitive picture for the photodetachment dynamics of a negative ion in the presence of a time-dependent electric field and may guide future experimental studies exploring the quantum effect in the photodetachment dynamics of negative ions from a time-dependent viewpoint. (paper)

Optimized effective potential in real time: Problems and prospects in time-dependent density-functional theory

International Nuclear Information System (INIS)

Mundt, Michael; Kuemmel, Stephan

2006-01-01

The integral equation for the time-dependent optimized effective potential (TDOEP) in time-dependent density-functional theory is transformed into a set of partial-differential equations. These equations only involve occupied Kohn-Sham orbitals and orbital shifts resulting from the difference between the exchange-correlation potential and the orbital-dependent potential. Due to the success of an analog scheme in the static case, a scheme that propagates orbitals and orbital shifts in real time is a natural candidate for an exact solution of the TDOEP equation. We investigate the numerical stability of such a scheme. An approximation beyond the Krieger-Li-Iafrate approximation for the time-dependent exchange-correlation potential is analyzed

Linear Scaling Solution of the Time-Dependent Self-Consistent-Field Equations

Directory of Open Access Journals (Sweden)

Matt Challacombe

2014-03-01

Full Text Available A new approach to solving the Time-Dependent Self-Consistent-Field equations is developed based on the double quotient formulation of Tsiper 2001 (J. Phys. B. Dual channel, quasi-independent non-linear optimization of these quotients is found to yield convergence rates approaching those of the best case (single channel Tamm-Dancoff approximation. This formulation is variational with respect to matrix truncation, admitting linear scaling solution of the matrix-eigenvalue problem, which is demonstrated for bulk excitons in the polyphenylene vinylene oligomer and the (4,3 carbon nanotube segment.

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.

Extending the range of real time density matrix renormalization group simulations

Science.gov (United States)

Kennes, D. M.; Karrasch, C.

2016-03-01

We discuss a few simple modifications to time-dependent density matrix renormalization group (DMRG) algorithms which allow to access larger time scales. We specifically aim at beginners and present practical aspects of how to implement these modifications within any standard matrix product state (MPS) based formulation of the method. Most importantly, we show how to 'combine' the Schrödinger and Heisenberg time evolutions of arbitrary pure states | ψ 〉 and operators A in the evaluation of 〈A〉ψ(t) = 〈 ψ | A(t) | ψ 〉 . This includes quantum quenches. The generalization to (non-)thermal mixed state dynamics 〈A〉ρ(t) =Tr [ ρA(t) ] induced by an initial density matrix ρ is straightforward. In the context of linear response (ground state or finite temperature T > 0) correlation functions, one can extend the simulation time by a factor of two by 'exploiting time translation invariance', which is efficiently implementable within MPS DMRG. We present a simple analytic argument for why a recently-introduced disentangler succeeds in reducing the effort of time-dependent simulations at T > 0. Finally, we advocate the python programming language as an elegant option for beginners to set up a DMRG code.

Linear and non-linear infrared response of one-dimensional vibrational Holstein polarons in the anti-adiabatic limit: Optical and acoustical phonon models

Science.gov (United States)

Falvo, Cyril

2018-02-01

The theory of linear and non-linear infrared response of vibrational Holstein polarons in one-dimensional lattices is presented in order to identify the spectral signatures of self-trapping phenomena. Using a canonical transformation, the optical response is computed from the small polaron point of view which is valid in the anti-adiabatic limit. Two types of phonon baths are considered: optical phonons and acoustical phonons, and simple expressions are derived for the infrared response. It is shown that for the case of optical phonons, the linear response can directly probe the polaron density of states. The model is used to interpret the experimental spectrum of crystalline acetanilide in the C=O range. For the case of acoustical phonons, it is shown that two bound states can be observed in the two-dimensional infrared spectrum at low temperature. At high temperature, analysis of the time-dependence of the two-dimensional infrared spectrum indicates that bath mediated correlations slow down spectral diffusion. The model is used to interpret the experimental linear-spectroscopy of model α-helix and β-sheet polypeptides. This work shows that the Davydov Hamiltonian cannot explain the observations in the NH stretching range.

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)

Multiphoton ionization of many-electron atoms and highly-charged ions in intense laser fields: a relativistic time-dependent density functional theory approach

Science.gov (United States)

Tumakov, Dmitry A.; Telnov, Dmitry A.; Maltsev, Ilia A.; Plunien, Günter; Shabaev, Vladimir M.

2017-10-01

We develop an efficient numerical implementation of the relativistic time-dependent density functional theory (RTDDFT) to study multielectron highly-charged ions subject to intense linearly-polarized laser fields. The interaction with the electromagnetic field is described within the electric dipole approximation. The resulting time-dependent relativistic Kohn-Sham (RKS) equations possess an axial symmetry and are solved accurately and efficiently with the help of the time-dependent generalized pseudospectral method. As a case study, we calculate multiphoton ionization probabilities of the neutral argon atom and argon-like xenon ion. Relativistic effects are assessed by comparison of our present results with existing non-relativistic data.

Nonlinear response time-dependent density functional theory combined with the effective fragment potential method

Energy Technology Data Exchange (ETDEWEB)

Zahariev, Federico; Gordon, Mark S., E-mail: mark@si.msg.chem.iastate.edu [Department of Chemistry, Iowa State University, Ames, Iowa 50011 (United States)

2014-05-14

This work presents an extension of the linear response TDDFT/EFP method to the nonlinear-response regime together with the implementation of nonlinear-response TDDFT/EFP in the quantum-chemistry computer package GAMESS. Included in the new method is the ability to calculate the two-photon absorption cross section and to incorporate solvent effects via the EFP method. The nonlinear-response TDDFT/EFP method is able to make correct qualitative predictions for both gas phase values and aqueous solvent shifts of several important nonlinear properties.

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

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.

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...

Electronic response and longitudinal phonons of a charge-density-wave distorted linear chain

International Nuclear Information System (INIS)

Giuliani, G.

1978-01-01

The longitudinal-phonon spectrum of an incommensurate charge-density-wave distorted linear chain at T = 0 K are calculated. This is done by direct numerical evaluation of the full static-electronic-response matrix. The electronic band structure assumed for this purpose is that of a mean-field theory 1-D Peierls insulator. The present results show how, within this simplified, but self-consistent picture, the phase and amplitude modes connect to, and interact with, the ordinary longitudinal-phonon branch. Effects due to our inclusion of (0,2ksub(F)) scattering along with the usual (-2ksub(F), 2ksub(F)) are also pointed out. An alternative approximate expression for the 1-D electronic-response matrix is also given. (author)

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.

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

On spurious detection of linear response and misuse of the fluctuation-dissipation theorem in finite time series

Science.gov (United States)

Gottwald, Georg A.; Wormell, J. P.; Wouters, Jeroen

2016-09-01

Using a sensitive statistical test we determine whether or not one can detect the breakdown of linear response given observations of deterministic dynamical systems. A goodness-of-fit statistics is developed for a linear statistical model of the observations, based on results for central limit theorems for deterministic dynamical systems, and used to detect linear response breakdown. We apply the method to discrete maps which do not obey linear response and show that the successful detection of breakdown depends on the length of the time series, the magnitude of the perturbation and on the choice of the observable. We find that in order to reliably reject the assumption of linear response for typical observables sufficiently large data sets are needed. Even for simple systems such as the logistic map, one needs of the order of 106 observations to reliably detect the breakdown with a confidence level of 95 %; if less observations are available one may be falsely led to conclude that linear response theory is valid. The amount of data required is larger the smaller the applied perturbation. For judiciously chosen observables the necessary amount of data can be drastically reduced, but requires detailed a priori knowledge about the invariant measure which is typically not available for complex dynamical systems. Furthermore we explore the use of the fluctuation-dissipation theorem (FDT) in cases with limited data length or coarse-graining of observations. The FDT, if applied naively to a system without linear response, is shown to be very sensitive to the details of the sampling method, resulting in erroneous predictions of the response.

Non-linear density-dependent effects of an intertidal ecosystem engineer.

Science.gov (United States)

Harley, Christopher D G; O'Riley, Jaclyn L

2011-06-01

Ecosystem engineering is an important process in a variety of ecosystems. However, the relationship between engineer density and engineering impact remains poorly understood. We used experiments and a mathematical model to examine the role of engineer density in a rocky intertidal community in northern California. In this system, the whelk Nucella ostrina preys on barnacles (Balanus glandula and Chthamalus dalli), leaving empty barnacle tests as a resource (favorable microhabitat) for other species. Field experiments demonstrated that N. ostrina predation increased the availability of empty tests of both barnacle species, reduced the density of the competitively dominant B. glandula, and indirectly increased the density of the competitively inferior C. dalli. Empty barnacle tests altered microhabitat humidity, but not temperature, and presumably provided a refuge from wave action. The herbivorous snail Littorina plena was positively associated with empty test availability in both observational comparisons and experimental manipulations of empty test availability, and L. plena density was elevated in areas with foraging N. ostrina. To explore the effects of variation in N. ostrina predation, we constructed a demographic matrix model for barnacles in which we varied predation intensity. The model predicted that number of available empty tests increases with predation intensity to a point, but declines when predation pressure was strong enough to severely reduce adult barnacle densities. The modeled number of available empty tests therefore peaked at an intermediate level of N. ostrina predation. Non-linear relationships between engineer density and engineer impact may be a generally important attribute of systems in which engineers influence the population dynamics of the species that they manipulate.

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.

Large-distance and long-time asymptotic behavior of the reduced density matrix in the non-linear Schroedinger model

Energy Technology Data Exchange (ETDEWEB)

Kozlowski, K.K.

2010-12-15

Starting from the form factor expansion in finite volume, we derive the multidimensional generalization of the so-called Natte series for the zero-temperature, time and distance dependent reduced density matrix in the non-linear Schroedinger model. This representation allows one to read-off straightforwardly the long-time/large-distance asymptotic behavior of this correlator. Our method of analysis reduces the complexity of the computation of the asymptotic behavior of correlation functions in the so-called interacting integrable models, to the one appearing in free fermion equivalent models. We compute explicitly the first few terms appearing in the asymptotic expansion. Part of these terms stems from excitations lying away from the Fermi boundary, and hence go beyond what can be obtained by using the CFT/Luttinger liquid based predictions. (orig.)

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

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....

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

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.

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...

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.

Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems

Science.gov (United States)

Hanson-Heine, Magnus W. D.; George, Michael W.; Besley, Nicholas A.

2018-06-01

The restricted excitation subspace approximation is explored as a basis to reduce the memory storage required in linear response time-dependent density functional theory (TDDFT) calculations within the Tamm-Dancoff approximation. It is shown that excluding the core orbitals and up to 70% of the virtual orbitals in the construction of the excitation subspace does not result in significant changes in computed UV/vis spectra for large molecules. The reduced size of the excitation subspace greatly reduces the size of the subspace vectors that need to be stored when using the Davidson procedure to determine the eigenvalues of the TDDFT equations. Furthermore, additional screening of the two-electron integrals in combination with a reduction in the size of the numerical integration grid used in the TDDFT calculation leads to significant computational savings. The use of these approximations represents a simple approach to extend TDDFT to the study of large systems and make the calculations increasingly tractable using modest computing resources.

Optimal Linear Responses for Markov Chains and Stochastically Perturbed Dynamical Systems

Science.gov (United States)

Antown, Fadi; Dragičević, Davor; Froyland, Gary

2018-03-01

The linear response of a dynamical system refers to changes to properties of the system when small external perturbations are applied. We consider the little-studied question of selecting an optimal perturbation so as to (i) maximise the linear response of the equilibrium distribution of the system, (ii) maximise the linear response of the expectation of a specified observable, and (iii) maximise the linear response of the rate of convergence of the system to the equilibrium distribution. We also consider the inhomogeneous, sequential, or time-dependent situation where the governing dynamics is not stationary and one wishes to select a sequence of small perturbations so as to maximise the overall linear response at some terminal time. We develop the theory for finite-state Markov chains, provide explicit solutions for some illustrative examples, and numerically apply our theory to stochastically perturbed dynamical systems, where the Markov chain is replaced by a matrix representation of an approximate annealed transfer operator for the random dynamical system.

Improving linear accelerator service response with a real- time electronic event reporting system.

Science.gov (United States)

Hoisak, Jeremy D P; Pawlicki, Todd; Kim, Gwe-Ya; Fletcher, Richard; Moore, Kevin L

2014-09-08

To track linear accelerator performance issues, an online event recording system was developed in-house for use by therapists and physicists to log the details of technical problems arising on our institution's four linear accelerators. In use since October 2010, the system was designed so that all clinical physicists would receive email notification when an event was logged. Starting in October 2012, we initiated a pilot project in collaboration with our linear accelerator vendor to explore a new model of service and support, in which event notifications were also sent electronically directly to dedicated engineers at the vendor's technical help desk, who then initiated a response to technical issues. Previously, technical issues were reported by telephone to the vendor's call center, which then disseminated information and coordinated a response with the Technical Support help desk and local service engineers. The purpose of this work was to investigate the improvements to clinical operations resulting from this new service model. The new and old service models were quantitatively compared by reviewing event logs and the oncology information system database in the nine months prior to and after initiation of the project. Here, we focus on events that resulted in an inoperative linear accelerator ("down" machine). Machine downtime, vendor response time, treatment cancellations, and event resolution were evaluated and compared over two equivalent time periods. In 389 clinical days, there were 119 machine-down events: 59 events before and 60 after introduction of the new model. In the new model, median time to service response decreased from 45 to 8 min, service engineer dispatch time decreased 44%, downtime per event decreased from 45 to 20 min, and treatment cancellations decreased 68%. The decreased vendor response time and reduced number of on-site visits by a service engineer resulted in decreased downtime and decreased patient treatment cancellations.

Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems

International Nuclear Information System (INIS)

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

2014-01-01

Time dependent density matrix functional theory in its adiabatic linear response formulation delivers exact excitation energies ω α and oscillator strengths f α for two-electron systems if extended to the so-called phase including natural orbital (PINO) theory. The Löwdin-Shull expression for the energy of two-electron systems in terms of the natural orbitals and their phases affords in this case an exact phase-including natural orbital functional (PILS), which is non-primitive (contains other than just J and K integrals). In this paper, the extension of the PILS functional to N-electron systems is investigated. With the example of an elementary primitive NO functional (BBC1) it is shown that current density matrix functional theory ground state functionals, which were designed to produce decent approximations to the total energy, fail to deliver a qualitatively correct structure of the (inverse) response function, due to essential deficiencies in the reconstruction of the two-body reduced density matrix (2RDM). We now deduce essential features of an N-electron functional from a wavefunction Ansatz: The extension of the two-electron Löwdin-Shull wavefunction to the N-electron case informs about the phase information. In this paper, applications of this extended Löwdin-Shull (ELS) functional are considered for the simplest case, ELS(1): one (dissociating) two-electron bond in the field of occupied (including core) orbitals. ELS(1) produces high quality ω α (R) curves along the bond dissociation coordinate R for the molecules LiH, Li 2 , and BH with the two outer valence electrons correlated. All of these results indicate that response properties are much more sensitive to deficiencies in the reconstruction of the 2RDM than the ground state energy, since derivatives of the functional with respect to both the NOs and the occupation numbers need to be accurate

Time-dependent non-equilibrium dielectric response in QM/continuum approaches

Energy Technology Data Exchange (ETDEWEB)

Ding, Feizhi; Lingerfelt, David B.; Li, Xiaosong, E-mail: benedetta.mennucci@unipi.it, E-mail: li@chem.washington.edu [Department of Chemistry, University of Washington, Seattle, Washington 98195 (United States); Mennucci, Benedetta, E-mail: benedetta.mennucci@unipi.it, E-mail: li@chem.washington.edu [Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa (Italy)

2015-01-21

The Polarizable Continuum Models (PCMs) are some of the most inexpensive yet successful methods for including the effects of solvation in quantum-mechanical calculations of molecular systems. However, when applied to the electronic excitation process, these methods are restricted to dichotomously assuming either that the solvent has completely equilibrated with the excited solute charge density (infinite-time limit), or that it retains the configuration that was in equilibrium with the solute prior to excitation (zero-time limit). This renders the traditional PCMs inappropriate for resolving time-dependent solvent effects on non-equilibrium solute electron dynamics like those implicated in the instants following photoexcitation of a solvated molecular species. To extend the existing methods to this non-equilibrium regime, we herein derive and apply a new formalism for a general time-dependent continuum embedding method designed to be propagated alongside the solute’s electronic degrees of freedom in the time domain. Given the frequency-dependent dielectric constant of the solvent, an equation of motion for the dielectric polarization is derived within the PCM framework and numerically integrated simultaneously with the time-dependent Hartree fock/density functional theory equations. Results for small molecular systems show the anticipated dipole quenching and electronic state dephasing/relaxation resulting from out-of-phase charge fluctuations in the dielectric and embedded quantum system.

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.)

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.)

Comparison between time-step-integration and probabilistic methods in seismic analysis of a linear structure

International Nuclear Information System (INIS)

Schneeberger, B.; Breuleux, R.

1977-01-01

Assuming that earthquake ground motion is a stationary time function, the seismic analysis of a linear structure can be done by probailistic methods using the 'power spectral density function' (PSD), instead of applying the more traditional time-step-integration using earthquake time histories (TH). A given structure was analysed both by PSD and TH methods computing and comparing 'floor response spectra'. The analysis using TH was performed for two different TH and different frequency intervals for the 'floor-response-spectra'. The analysis using PSD first produced PSD functions of the responses of the floors and these were then converted into 'foor-response-spectra'. Plots of the resulting 'floor-response-spectra' show: (1) The agreement of TH and PSD results is quite close. (2) The curves produced by PSD are much smoother than those produced by TH and mostly form an enelope of the latter. (3) The curves produced by TH are quite jagged with the location and magnitude of the peaks depending on the choice of frequencies at which the 'floor-response-spectra' were evaluated and on the choice of TH. (Auth.)

Predator-dependent functional response in wolves: from food limitation to surplus killing.

Science.gov (United States)

Zimmermann, Barbara; Sand, Håkan; Wabakken, Petter; Liberg, Olof; Andreassen, Harry Peter

2015-01-01

The functional response of a predator describes the change in per capita kill rate to changes in prey density. This response can be influenced by predator densities, giving a predator-dependent functional response. In social carnivores which defend a territory, kill rates also depend on the individual energetic requirements of group members and their contribution to the kill rate. This study aims to provide empirical data for the functional response of wolves Canis lupus to the highly managed moose Alces alces population in Scandinavia. We explored prey and predator dependence, and how the functional response relates to the energetic requirements of wolf packs. Winter kill rates of GPS-collared wolves and densities of cervids were estimated for a total of 22 study periods in 15 wolf territories. The adult wolves were identified as the individuals responsible for providing kills to the wolf pack, while pups could be described as inept hunters. The predator-dependent, asymptotic functional response models (i.e. Hassell-Varley type II and Crowley-Martin) performed best among a set of 23 competing linear, asymptotic and sigmoid models. Small wolf packs acquired >3 times as much moose biomass as required to sustain their field metabolic rate (FMR), even at relatively low moose abundances. Large packs (6-9 wolves) acquired less biomass than required in territories with low moose abundance. We suggest the surplus killing by small packs is a result of an optimal foraging strategy to consume only the most nutritious parts of easy accessible prey while avoiding the risk of being detected by humans. Food limitation may have a stabilizing effect on pack size in wolves, as supported by the observed negative relationship between body weight of pups and pack size. © 2014 The Authors. Journal of Animal Ecology published by John Wiley & Sons Ltd on behalf of British Ecological Society.

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.

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.

Hydration thermodynamics beyond the linear response approximation.

Science.gov (United States)

Raineri, Fernando O

2016-10-19

The solvation energetics associated with the transformation of a solute molecule at infinite dilution in water from an initial state A to a final state B is reconsidered. The two solute states have different potentials energies of interaction, [Formula: see text] and [Formula: see text], with the solvent environment. Throughout the A [Formula: see text] B transformation of the solute, the solvation system is described by a Hamiltonian [Formula: see text] that changes linearly with the coupling parameter ξ. By focusing on the characterization of the probability density [Formula: see text] that the dimensionless perturbational solute-solvent interaction energy [Formula: see text] has numerical value y when the coupling parameter is ξ, we derive a hierarchy of differential equation relations between the ξ-dependent cumulant functions of various orders in the expansion of the appropriate cumulant generating function. On the basis of this theoretical framework we then introduce an inherently nonlinear solvation model for which we are able to find analytical results for both [Formula: see text] and for the solvation thermodynamic functions. The solvation model is based on the premise that there is an upper or a lower bound (depending on the nature of the interactions considered) to the amplitude of the fluctuations of Y in the solution system at equilibrium. The results reveal essential differences in behavior for the model when compared with the linear response approximation to solvation, particularly with regards to the probability density [Formula: see text]. The analytical expressions for the solvation properties show, however, that the linear response behavior is recovered from the new model when the room for the thermal fluctuations in Y is not restricted by the existence of a nearby bound. We compare the predictions of the model with the results from molecular dynamics computer simulations for aqueous solvation, in which either (1) the solute

Relevance of sampling schemes in light of Ruelle's linear response theory

International Nuclear Information System (INIS)

Lucarini, Valerio; Wouters, Jeroen; Faranda, Davide; Kuna, Tobias

2012-01-01

We reconsider the theory of the linear response of non-equilibrium steady states to perturbations. We first show that using a general functional decomposition for space–time dependent forcings, we can define elementary susceptibilities that allow us to construct the linear response of the system to general perturbations. Starting from the definition of SRB measure, we then study the consequence of taking different sampling schemes for analysing the response of the system. We show that only a specific choice of the time horizon for evaluating the response of the system to a general time-dependent perturbation allows us to obtain the formula first presented by Ruelle. We also discuss the special case of periodic perturbations, showing that when they are taken into consideration the sampling can be fine-tuned to make the definition of the correct time horizon immaterial. Finally, we discuss the implications of our results in terms of strategies for analysing the outputs of numerical experiments by providing a critical review of a formula proposed by Reick

Exact results on diffusion in a piecewise linear potential with a time-dependent sink

Energy Technology Data Exchange (ETDEWEB)

Diwaker, E-mail: diwakerphysics@gmail.com [Central University of Himachal Pradesh, School of Physical and Astronomical Sciences (India); Chakraborty, Aniruddha [Indian Institute of Technology Mandi (India)

2016-02-15

The Smoluchowski equation with a time-dependent sink term is solved exactly. In this method, knowing the probability distribution P(0, s) at the origin, allows deriving the probability distribution P(x, s) at all positions. Exact solutions of the Smoluchowski equation are also provided in different cases where the sink term has linear, constant, inverse, and exponential variation in time.

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...

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.

Cell density dependence of Microcystis aeruginosa responses to copper algaecide concentrations: Implications for microcystin-LR release.

Science.gov (United States)

Kinley, Ciera M; Iwinski, Kyla J; Hendrikse, Maas; Geer, Tyler D; Rodgers, John H

2017-11-01

Along with mechanistic models, predictions of exposure-response relationships for copper are often derived from laboratory toxicity experiments with standardized experimental exposures and conditions. For predictions of copper toxicity to algae, cell density is a critical factor often overlooked. For pulse exposures of copper-based algaecides in aquatic systems, cell density can significantly influence copper sorbed by the algal population, and consequent responses. A cyanobacterium, Microcystis aeruginosa, was exposed to a copper-based algaecide over a range of cell densities to model the density-dependence of exposures, and effects on microcystin-LR (MC-LR) release. Copper exposure concentrations were arrayed to result in a gradient of MC-LR release, and masses of copper sorbed to algal populations were measured following exposures. While copper exposure concentrations eliciting comparable MC-LR release ranged an order of magnitude (24-h EC50s 0.03-0.3mg Cu/L) among cell densities of 10 6 through 10 7 cells/mL, copper doses (mg Cu/mg algae) were similar (24-h EC50s 0.005-0.006mg Cu/mg algae). Comparisons of MC-LR release as a function of copper exposure concentrations and doses provided a metric of the density dependence of algal responses in the context of copper-based algaecide applications. Combined with estimates of other site-specific factors (e.g. water characteristics) and fate processes (e.g. dilution and dispersion, sorption to organic matter and sediments), measuring exposure-response relationships for specific cell densities can refine predictions for in situ exposures and algal responses. These measurements can in turn decrease the likelihood of amending unnecessary copper concentrations to aquatic systems, and minimize risks for non-target aquatic organisms. Copyright © 2017 Elsevier Inc. All rights reserved.

Global hybrids from the semiclassical atom theory satisfying the local density linear response.

Science.gov (United States)

Fabiano, Eduardo; Constantin, Lucian A; Cortona, Pietro; Della Sala, Fabio

2015-01-13

We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms and recover the full local density approximation (LDA) linear response. These XC functionals represent the hybrid versions of the APBE functional [Phys. Rev. Lett. 2011, 106, 186406] yet employing an additional correlation functional which uses the localization concept of the correlation energy density to improve the compatibility with the Hartree-Fock exchange as well as the coupling-constant-resolved XC potential energy. Broad energetic and structural testing, including thermochemistry and geometry, transition metal complexes, noncovalent interactions, gold clusters and small gold-molecule interfaces, as well as an analysis of the hybrid parameters, show that our construction is quite robust. In particular, our testing shows that the resulting hybrid, including 20% of Hartree-Fock exchange and named hAPBE, performs remarkably well for a broad palette of systems and properties, being generally better than popular hybrids (PBE0 and B3LYP). Semiempirical dispersion corrections are also provided.

2-D response mapping of multi-linear silicon drift detectors

International Nuclear Information System (INIS)

Castoldi, A.; Guazzoni, C.; Hartmann, R.; Mezza, D.; Strueder, L.; Tassan Garofolo, F.

2010-01-01

Multi-linear silicon drift detectors (MLSDDs) are good candidates to fulfill simultaneous requirements for 2-D position-sensing and spectroscopy applications. The optimization of their design and performance as 2-D imagers requires a detailed study of timing properties of the charge cloud in the MLSDD architecture. In particular it is important to experimentally determine the dependence of the measured amplitude and time-of-arrival on the photon position of interaction so as to derive the 2D detector response. In this paper we will present a detailed experimental characterization aimed at measuring the detector amplitude response and its timing response. The dependence of charge cloud drift time on precise position of interaction has been measured as a function of detector biasing conditions.

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.

Single machine scheduling with time-dependent linear deterioration and rate-modifying maintenance

OpenAIRE

Rustogi, Kabir; Strusevich, Vitaly A.

2015-01-01

We study single machine scheduling problems with linear time-dependent deterioration effects and maintenance activities. Maintenance periods (MPs) are included into the schedule, so that the machine, that gets worse during the processing, can be restored to a better state. We deal with a job-independent version of the deterioration effects, that is, all jobs share a common deterioration rate. However, we introduce a novel extension to such models and allow the deterioration rates to change af...

How linear features alter predator movement and the functional response.

KAUST Repository

McKenzie, Hannah W

2012-01-18

In areas of oil and gas exploration, seismic lines have been reported to alter the movement patterns of wolves (Canis lupus). We developed a mechanistic first passage time model, based on an anisotropic elliptic partial differential equation, and used this to explore how wolf movement responses to seismic lines influence the encounter rate of the wolves with their prey. The model was parametrized using 5 min GPS location data. These data showed that wolves travelled faster on seismic lines and had a higher probability of staying on a seismic line once they were on it. We simulated wolf movement on a range of seismic line densities and drew implications for the rate of predator-prey interactions as described by the functional response. The functional response exhibited a more than linear increase with respect to prey density (type III) as well as interactions with seismic line density. Encounter rates were significantly higher in landscapes with high seismic line density and were most pronounced at low prey densities. This suggests that prey at low population densities are at higher risk in environments with a high seismic line density unless they learn to avoid them.

How linear features alter predator movement and the functional response.

KAUST Repository

McKenzie, Hannah W; Merrill, Evelyn H; Spiteri, Raymond J; Lewis, Mark A

2012-01-01

In areas of oil and gas exploration, seismic lines have been reported to alter the movement patterns of wolves (Canis lupus). We developed a mechanistic first passage time model, based on an anisotropic elliptic partial differential equation, and used this to explore how wolf movement responses to seismic lines influence the encounter rate of the wolves with their prey. The model was parametrized using 5 min GPS location data. These data showed that wolves travelled faster on seismic lines and had a higher probability of staying on a seismic line once they were on it. We simulated wolf movement on a range of seismic line densities and drew implications for the rate of predator-prey interactions as described by the functional response. The functional response exhibited a more than linear increase with respect to prey density (type III) as well as interactions with seismic line density. Encounter rates were significantly higher in landscapes with high seismic line density and were most pronounced at low prey densities. This suggests that prey at low population densities are at higher risk in environments with a high seismic line density unless they learn to avoid them.

Comments on a time-dependent version of the linear-quadratic model

International Nuclear Information System (INIS)

Tucker, S.L.; Travis, E.L.

1990-01-01

The accuracy and interpretation of the 'LQ + time' model are discussed. Evidence is presented, based on data in the literature, that this model does not accurately describe the changes in isoeffect dose occurring with protraction of the overall treatment time during fractionated irradiation of the lung. This lack of fit of the model explains, in part, the surprisingly large values of γ/α that have been derived from experimental lung data. The large apparent time factors for lung suggested by the model are also partly explained by the fact that γT/α, despite having units of dose, actually measures the influence of treatment time on the effect scale, not the dose scale, and is shown to consistently overestimate the change in total dose. The unusually high values of α/β that have been derived for lung using the model are shown to be influenced by the method by which the model was fitted to data. Reanalyses of the data using a more statistically valid regression procedure produce estimates of α/β more typical of those usually cited for lung. Most importantly, published isoeffect data from lung indicate that the true deviation from the linear-quadratic (LQ) model is nonlinear in time, instead of linear, and also depends on other factors such as the effect level and the size of dose per fraction. Thus, the authors do not advocate the use of the 'LQ + time' expression as a general isoeffect model. (author). 32 refs.; 3 figs.; 1 tab

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)

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)

Selected topics in the quantum theory of solids: collective excitations and linear response

International Nuclear Information System (INIS)

Balakrishnan, V.

1977-08-01

This report is based on the lecture notes of a course given at the Department of Physics, Indian Institute of Technology, Madras, during the period January-April 1976 for M.Sc. students. The emphasis is on the concept of elementary excitations in many-body systems, and on the technique of linear response theory. Various topics are covered in 7 sections. The second section following the introductory section is on 'second quantization' and includes discussion on creation and destruction operators, multiparticle states, time-dependent operators etc. Section 3 deals with the 'electron gas' and includes discussion on non-interacting Fermi gas, Coulomb interaction and exchange energy, the two-electron correlation function etc. Section 4 deals with the dielectric response analysis of the electron gas and includes discussion on Coulomb interaction in terms of density fluctuations, self-consistent field dielectric function etc. In section 5 the 'linear response theory' is explained. The Liouville operator, Boltzmann's superposition integral, dispersion relations etc. are explained. Quasiparticles and plasmous are discussed in the Section 6. Section 7 deals with 'lattice dynamics and phonons'. In the last section 8, spin waves are explained. The Heisenberg exchange hamiltonian, Green Function for noninteracting magnons etc. are discussed. (author)

Time-dependent reduced density matrix functional theory applied to laser-driven, correlated two-electron dynamics

Energy Technology Data Exchange (ETDEWEB)

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

2013-07-01

Time-dependent density functional theory (TDDFT) with known and practicable exchange-correlation potentials does not capture highly correlated electron dynamics such as single-photon double ionization, autoionization, or nonsequential ionization. Time-dependent reduced density matrix functional theory (TDRDMFT) may remedy these problems. The key ingredients in TDRDMFT are the natural orbitals (NOs), i.e., the eigenfunctions of the one-body reduced density matrix (1-RDM), and the occupation numbers (OCs), i.e., the respective eigenvalues. The two-body reduced density matrix (2-RDM) is then expanded in NOs, and equations of motion for the NOs can be derived. If the expansion coefficients of the 2-RDM were known exactly, the problem at hand would be solved. In practice, approximations have to be made. We study the prospects of TDRDMFT following a top-down approach. We solve the exact two-electron time-dependent Schroedinger equation for a model Helium atom in intense laser fields in order to study highly correlated phenomena such as the population of autoionizing states or single-photon double ionization. From the exact wave function we calculate the exact NOs, OCs, the exact expansion coefficients of the 2-RDM, and the exact potentials in the equations of motion. In that way we can identify how many NOs and which level of approximations are necessary to capture such phenomena.

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.

Large-strain time-temperature equivalence in high density polyethylene for prediction of extreme deformation and damage

Directory of Open Access Journals (Sweden)

Gray G.T.

2012-08-01

Full Text Available Time-temperature equivalence is a widely recognized property of many time-dependent material systems, where there is a clear predictive link relating the deformation response at a nominal temperature and a high strain-rate to an equivalent response at a depressed temperature and nominal strain-rate. It has been found that high-density polyethylene (HDPE obeys a linear empirical formulation relating test temperature and strain-rate. This observation was extended to continuous stress-strain curves, such that material response measured in a load frame at large strains and low strain-rates (at depressed temperatures could be translated into a temperature-dependent response at high strain-rates and validated against Taylor impact results. Time-temperature equivalence was used in conjuction with jump-rate compression tests to investigate isothermal response at high strain-rate while exluding adiabatic heating. The validated constitutive response was then applied to the analysis of Dynamic-Tensile-Extrusion of HDPE, a tensile analog to Taylor impact developed at LANL. The Dyn-Ten-Ext test results and FEA found that HDPE deformed smoothly after exiting the die, and after substantial drawing appeared to undergo a pressure-dependent shear damage mechanism at intermediate velocities, while it fragmented at high velocities. Dynamic-Tensile-Extrusion, properly coupled with a validated constitutive model, can successfully probe extreme tensile deformation and damage of polymers.

X-ray absorption in insulators with non-Hermitian real-time time-dependent density functional theory.

Science.gov (United States)

Fernando, Ranelka G; Balhoff, Mary C; Lopata, Kenneth

2015-02-10

Non-Hermitian real-time time-dependent density functional theory was used to compute the Si L-edge X-ray absorption spectrum of α-quartz using an embedded finite cluster model and atom-centered basis sets. Using tuned range-separated functionals and molecular orbital-based imaginary absorbing potentials, the excited states spanning the pre-edge to ∼20 eV above the ionization edge were obtained in good agreement with experimental data. This approach is generalizable to TDDFT studies of core-level spectroscopy and dynamics in a wide range of materials.

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.

Permanence of a Semi-Ratio-Dependent Predator-Prey System with Nonmonotonic Functional Response and Time Delay

Directory of Open Access Journals (Sweden)

Xuepeng Li

2009-01-01

Full Text Available Sufficient conditions for permanence of a semi-ratio-dependent predator-prey system with nonmonotonic functional response and time delay ̇1(=1([1(−11(1(−(−12(2(/(2+21(],  ̇2(=2([2(−21(2(/1(], are obtained, where 1( and 2( stand for the density of the prey and the predator, respectively, and ≠0 is a constant. (≥0 stands for the time delays due to negative feedback of the prey population.

Time dependent – density 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.

Characterization of forced response of density stratified reacting wake

Science.gov (United States)

Pawar, Samadhan A.; Sujith, Raman I.; Emerson, Benjamin; Lieuwen, Tim

2018-02-01

The hydrodynamic stability of a reacting wake depends primarily on the density ratio [i.e., ratio of unburnt gas density (ρu) to burnt gas density (ρb)] of the flow across the wake. The variation of the density ratio from high to low value, keeping ρ u / ρ b > 1 , transitions dynamical characteristics of the reacting wake from a linearly globally stable (or convectively unstable) to a globally unstable mode. In this paper, we propose a framework to analyze the effect of harmonic forcing on the deterministic and synchronization characteristics of reacting wakes. Using the recurrence quantification analysis of the forced wake response, we show that the deterministic behaviour of the reacting wake increases as the amplitude of forcing is increased. Furthermore, for different density ratios, we found that the synchronization of the top and bottom branches of the wake with the forcing signal is dependent on whether the mean frequency of the natural oscillations of the wake (fn) is lesser or greater than the frequency of external forcing (ff). We notice that the response of both branches (top and bottom) of the reacting wake to the external forcing is asymmetric and symmetric for the low and high density ratios, respectively. Furthermore, we characterize the phase-locking behaviour between the top and bottom branches of the wake for different values of density ratios. We observe that an increase in the density ratio results in a gradual decrease in the relative phase angle between the top and bottom branches of the wake, which leads to a change in the vortex shedding pattern from a sinuous (anti-phase) to a varicose (in-phase) mode of the oscillations.

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

Linear scaling of density functional algorithms

International Nuclear Information System (INIS)

Stechel, E.B.; Feibelman, P.J.; Williams, A.R.

1993-01-01

An efficient density functional algorithm (DFA) that scales linearly with system size will revolutionize electronic structure calculations. Density functional calculations are reliable and accurate in determining many condensed matter and molecular ground-state properties. However, because current DFA's, including methods related to that of Car and Parrinello, scale with the cube of the system size, density functional studies are not routinely applied to large systems. Linear scaling is achieved by constructing functions that are both localized and fully occupied, thereby eliminating the need to calculate global eigenfunctions. It is, however, widely believed that exponential localization requires the existence of an energy gap between the occupied and unoccupied states. Despite this, the authors demonstrate that linear scaling can still be achieved for metals. Using a linear scaling algorithm, they have explicitly constructed localized, almost fully occupied orbitals for the quintessential metallic system, jellium. The algorithm is readily generalizable to any system geometry and Hamiltonian. They will discuss the conceptual issues involved, convergence properties and scaling for their new algorithm

Self-Similar Nonlinear Dynamical Solutions for One-Component Nonneutral Plasma in a Time-Dependent Linear Focusing Field

International Nuclear Information System (INIS)

Qin, Hong; Davidson, Ronald C.

2011-01-01

In a linear trap confining a one-component nonneutral plasma, the external focusing force is a linear function of the configuration coordinates and/or the velocity coordinates. Linear traps include the classical Paul trap and the Penning trap, as well as the newly proposed rotating-radio- frequency traps and the Mobius accelerator. This paper describes a class of self-similar nonlinear solutions of nonneutral plasma in general time-dependent linear focusing devices, with self-consistent electrostatic field. This class of nonlinear solutions includes many known solutions as special cases.

Time-dependent occupation numbers in reduced-density-matrix-functional theory: Application to an interacting Landau-Zener model

International Nuclear Information System (INIS)

Requist, Ryan; Pankratov, Oleg

2011-01-01

We prove that if the two-body terms in the equation of motion for the one-body reduced density matrix are approximated by ground-state functionals, the eigenvalues of the one-body reduced density matrix (occupation numbers) remain constant in time. This deficiency is related to the inability of such an approximation to account for relative phases in the two-body reduced density matrix. We derive an exact differential equation giving the functional dependence of these phases in an interacting Landau-Zener model and study their behavior in short- and long-time regimes. The phases undergo resonances whenever the occupation numbers approach the boundaries of the interval [0,1]. In the long-time regime, the occupation numbers display correlation-induced oscillations and the memory dependence of the functionals assumes a simple form.

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.

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.

Charge and pairing dynamics in the attractive Hubbard model: Mode coupling and the validity of linear-response theory

Science.gov (United States)

Bünemann, Jörg; Seibold, Götz

2017-12-01

Pump-probe experiments have turned out as a powerful tool in order to study the dynamics of competing orders in a large variety of materials. The corresponding analysis of the data often relies on standard linear-response theory generalized to nonequilibrium situations. Here we examine the validity of such an approach for the charge and pairing response of systems with charge-density wave and (or) superconducting (SC) order. Our investigations are based on the attractive Hubbard model which we study within the time-dependent Hartree-Fock approximation. In particular, we calculate the quench and pump-probe dynamics for SC and charge order parameters in order to analyze the frequency spectra and the coupling of the probe field to the specific excitations. Our calculations reveal that the "linear-response assumption" is justified for small to moderate nonequilibrium situations (i.e., pump pulses) in the case of a purely charge-ordered ground state. However, the pump-probe dynamics on top of a superconducting ground state is determined by phase and amplitude modes which get coupled far from the equilibrium state indicating the failure of the linear-response assumption.

Time-dependent Hartree approximation and time-dependent harmonic oscillator model

International Nuclear Information System (INIS)

Blaizot, J.P.

1982-01-01

We present an analytically soluble model for studying nuclear collective motion within the framework of the time-dependent Hartree (TDH) approximation. The model reduces the TDH equations to the Schroedinger equation of a time-dependent harmonic oscillator. Using canonical transformations and coherent states we derive a few properties of the time-dependent harmonic oscillator which are relevant for applications. We analyse the role of the normal modes in the time evolution of a system governed by TDH equations. We show how these modes couple together due to the anharmonic terms generated by the non-linearity of the theory. (orig.)

Dynamics of unsymmetric piecewise-linear/non-linear systems using finite elements in time

Science.gov (United States)

Wang, Yu

1995-08-01

The dynamic response and stability of a single-degree-of-freedom system with unsymmetric piecewise-linear/non-linear stiffness are analyzed using the finite element method in the time domain. Based on a Hamilton's weak principle, this method provides a simple and efficient approach for predicting all possible fundamental and sub-periodic responses. The stability of the steady state response is determined by using Floquet's theory without any special effort for calculating transition matrices. This method is applied to a number of examples, demonstrating its effectiveness even for a strongly non-linear problem involving both clearance and continuous stiffness non-linearities. Close agreement is found between available published findings and the predictions of the finite element in time approach, which appears to be an efficient and reliable alternative technique for non-linear dynamic response and stability analysis of periodic systems.

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.

Non-linear wave loads and ship responses by a time-domain strip theory

DEFF Research Database (Denmark)

Xia, Jinzhu; Wang, Zhaohui; Jensen, Jørgen Juncher

1998-01-01

. Based on this time-domain strip theory, an efficient non-linear hydroelastic method of wave- and slamming-induced vertical motions and structural responses of ships is developed, where the structure is represented as a Timoshenko beam. Numerical calculations are presented for the S175 Containership...

Non-Linear Wave Loads and Ship responses by a time-domain Strip Theory

DEFF Research Database (Denmark)

Xia, Jinzhu; Wang, Zhaohui; Jensen, Jørgen Juncher

1998-01-01

. Based on this time-domain strip theory, an efficient non-linear hyroelastic method of wave- and slamming-induced vertical motions and structural responses of ships is developed, where the structure is represented by the Timoshenko beam theory. Numerical calculations are presented for the S175...

An elementary solution of the Maxwell equations for a time-dependent source

International Nuclear Information System (INIS)

Rivera, R; Villarroel, D

2002-01-01

We present an elementary solution of the Maxwell equations for a time-dependent source consisting of an infinite solenoid with a current density that increases linearly with time. The geometrical symmetries and the time dependence of the current density make possible a mathematical treatment that does not involve the usual technical difficulties, thus making this presentation suitable for students that are taking a first course in electromagnetism. We also show that the electric field generated by the solenoid can be used to construct an exact solution of the relativistic equation of motion of the electron that takes into account the effect of the radiation. In particular, we derive, in an almost trivial way, the formula for the radiation rate of an electron in circular motion

Modelling long term rockslide displacements with non-linear time-dependent relationships

Science.gov (United States)

De Caro, Mattia; Volpi, Giorgio; Castellanza, Riccardo; Crosta, Giovanni; Agliardi, Federico

2015-04-01

Rockslides undergoing rapid changes in behaviour pose major risks in alpine areas, and require careful characterization and monitoring both for civil protection and mitigation activities. In particular, these instabilities can undergo very slow movement with occasional and intermittent acceleration/deceleration stages of motion potentially leading to collapse. Therefore, the analysis of such instabilities remains a challenging issue. Rockslide displacements are strongly conditioned by hydrologic factors as suggested by correlations with groundwater fluctuations, snowmelt, with a frequently observed delay between perturbation and system reaction. The aim of this work is the simulation of the complex time-dependent behaviour of two case studies for which also a 2D transient hydrogeological simulation has been performed: Vajont rockslide (1960 to 1963) and the recent Mt. de La Saxe rockslide (2009 to 2012). Non-linear time-dependent constitutive relationships have been used to describe long-term creep deformation. Analyses have been performed using a "rheological-mechanical" approach that fits idealized models (e.g. viscoelastic, viscoplastic, elasto-viscoplastic, Burgers, nonlinear visco-plastic) to the experimental behaviour of specific materials by means of numerical constants. Bidimensional simulations were carried out using the finite difference code FLAC. Displacements time-series, available for the two landslides, show two superimposed deformation mechanisms: a creep process, leading to movements under "steady state" conditions (e.g. constant groundwater level), and a "dynamic" process, leading to an increase in displacement rate due to changes of external loads (e.g. groundwater level). For both cases sliding mass is considered as an elasto-plastic body subject to its self-weight, inertial and seepage forces varying with time according to water table fluctuation (due to snowmelt or changing in reservoir level) and derived from the previous hydrogeological

Non-Gaussian lineshapes and dynamics of time-resolved linear and nonlinear (correlation) spectra.

Science.gov (United States)

Dinpajooh, Mohammadhasan; Matyushov, Dmitry V

2014-07-17

Signatures of nonlinear and non-Gaussian dynamics in time-resolved linear and nonlinear (correlation) 2D spectra are analyzed in a model considering a linear plus quadratic dependence of the spectroscopic transition frequency on a Gaussian nuclear coordinate of the thermal bath (quadratic coupling). This new model is contrasted to the commonly assumed linear dependence of the transition frequency on the medium nuclear coordinates (linear coupling). The linear coupling model predicts equality between the Stokes shift and equilibrium correlation functions of the transition frequency and time-independent spectral width. Both predictions are often violated, and we are asking here the question of whether a nonlinear solvent response and/or non-Gaussian dynamics are required to explain these observations. We find that correlation functions of spectroscopic observables calculated in the quadratic coupling model depend on the chromophore's electronic state and the spectral width gains time dependence, all in violation of the predictions of the linear coupling models. Lineshape functions of 2D spectra are derived assuming Ornstein-Uhlenbeck dynamics of the bath nuclear modes. The model predicts asymmetry of 2D correlation plots and bending of the center line. The latter is often used to extract two-point correlation functions from 2D spectra. The dynamics of the transition frequency are non-Gaussian. However, the effect of non-Gaussian dynamics is limited to the third-order (skewness) time correlation function, without affecting the time correlation functions of higher order. The theory is tested against molecular dynamics simulations of a model polar-polarizable chromophore dissolved in a force field water.

Study of local response effects in interatomic collisions with two active electrons in the framework of time-dependent density functional theory; Untersuchung lokaler Responseffekte in interatomaren Stoessen mit zwei aktiven Elektronen im Rahmen zeitabhaengiger Dichtefunktionaltheorie

Energy Technology Data Exchange (ETDEWEB)

Keim, M.

2005-07-01

In the present thesis response effects in interatomic collisions with two active electrons are studied in the range of non-relativistic collision energies. The starting point is the mapping of the time-dependent interacting many-electron sytem on an effective one-particle picture on the base of the time-dependent density functional theory (TDDFT). By means of the basis generator method the one-particle equations aring in the framework of the TDDFT concept are solved in a finite-dimensional model space. In the study of ionization cross section in the collisional systeem anti p+He it is shown that by response effects an essential diminuishing of the cross sections in comparison to the no-response case is reached. Analoguously the ionization cross sections for the collisional systems p-He, He{sup 2+}-He, Li{sup 3+}-He and p-Li{sup +} behave.

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.

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...

Modeling the time-varying and level-dependent effects of the medial olivocochlear reflex in auditory nerve responses.

Science.gov (United States)

Smalt, Christopher J; Heinz, Michael G; Strickland, Elizabeth A

2014-04-01

The medial olivocochlear reflex (MOCR) has been hypothesized to provide benefit for listening in noisy environments. This advantage can be attributed to a feedback mechanism that suppresses auditory nerve (AN) firing in continuous background noise, resulting in increased sensitivity to a tone or speech. MOC neurons synapse on outer hair cells (OHCs), and their activity effectively reduces cochlear gain. The computational model developed in this study implements the time-varying, characteristic frequency (CF) and level-dependent effects of the MOCR within the framework of a well-established model for normal and hearing-impaired AN responses. A second-order linear system was used to model the time-course of the MOCR using physiological data in humans. The stimulus-level-dependent parameters of the efferent pathway were estimated by fitting AN sensitivity derived from responses in decerebrate cats using a tone-in-noise paradigm. The resulting model uses a binaural, time-varying, CF-dependent, level-dependent OHC gain reduction for both ipsilateral and contralateral stimuli that improves detection of a tone in noise, similarly to recorded AN responses. The MOCR may be important for speech recognition in continuous background noise as well as for protection from acoustic trauma. Further study of this model and its efferent feedback loop may improve our understanding of the effects of sensorineural hearing loss in noisy situations, a condition in which hearing aids currently struggle to restore normal speech perception.

Time dependent – density 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

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.

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

First-principles X-ray absorption dose calculation for time-dependent mass and optical density.

Science.gov (United States)

Berejnov, Viatcheslav; Rubinstein, Boris; Melo, Lis G A; Hitchcock, Adam P

2018-05-01

A dose integral of time-dependent X-ray absorption under conditions of variable photon energy and changing sample mass is derived from first principles starting with the Beer-Lambert (BL) absorption model. For a given photon energy the BL dose integral D(e, t) reduces to the product of an effective time integral T(t) and a dose rate R(e). Two approximations of the time-dependent optical density, i.e. exponential A(t) = c + aexp(-bt) for first-order kinetics and hyperbolic A(t) = c + a/(b + t) for second-order kinetics, were considered for BL dose evaluation. For both models three methods of evaluating the effective time integral are considered: analytical integration, approximation by a function, and calculation of the asymptotic behaviour at large times. Data for poly(methyl methacrylate) and perfluorosulfonic acid polymers measured by scanning transmission soft X-ray microscopy were used to test the BL dose calculation. It was found that a previous method to calculate time-dependent dose underestimates the dose in mass loss situations, depending on the applied exposure time. All these methods here show that the BL dose is proportional to the exposure time D(e, t) ≃ K(e)t.

Dependence of ionospheric response on the local time of sudden commencement and the intensity of geomagnetic storms

International Nuclear Information System (INIS)

Balan, N.; Rao, P.B.

1990-01-01

A study has been designed specifically to investigate the dependence of the ionospheric response on the time of occurrence of sudden commencement (SC) and the intensity of the magnetic storms for a low- and a mid-latitude station by considering total electron content and peak electron density data for more than 60 SC-type geomagnetic storms. The nature of the response, whether positive or negative, is found to be determined largely by the local time of SC, although there is a local time shift of about six hours between low- and mid-latitudes. The time delays associated with the positive responses are low for daytime SCs and high for night-time SCs, whereas the opposite applies for negative responses. The time delays are significantly shorter for mid-latitudes than for low-latitudes and, at both latitudes, are inversely related to the intensity of the storm. There is a positive correlation between the intensity of the ionospheric response and that of the magnetic storm, the correlation being greater at mid-latitudes. The results are discussed in the light of the possible processes which might contribute to the storm-associated ionospheric variations. (author)

Precision measurements of linear scattering density using muon tomography

Science.gov (United States)

Åström, E.; Bonomi, G.; Calliari, I.; Calvini, P.; Checchia, P.; Donzella, A.; Faraci, E.; Forsberg, F.; Gonella, F.; Hu, X.; Klinger, J.; Sundqvist Ökvist, L.; Pagano, D.; Rigoni, A.; Ramous, E.; Urbani, M.; Vanini, S.; Zenoni, A.; Zumerle, G.

2016-07-01

We demonstrate that muon tomography can be used to precisely measure the properties of various materials. The materials which have been considered have been extracted from an experimental blast furnace, including carbon (coke) and iron oxides, for which measurements of the linear scattering density relative to the mass density have been performed with an absolute precision of 10%. We report the procedures that are used in order to obtain such precision, and a discussion is presented to address the expected performance of the technique when applied to heavier materials. The results we obtain do not depend on the specific type of material considered and therefore they can be extended to any application.

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.

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).

On the linearity of cross-correlation delay times

Science.gov (United States)

Mercerat, E. D.; Nolet, G.

2012-12-01

We investigate the question whether a P-wave delay time Δ T estimated by locating the maximum of the cross-correlation function between data d(t) and a predicted test function s(t): γ (t) = ∫ t1t_2 s(τ ) d(τ -t) \\ {d}τ, provides an estimate of the Delta T that is (quasi-)linear with the relative velocity perturbation deltaln V_P}. Such linearity is intuitive if the data d(t) is an undeformed but delayed replica of the test signal, i.e. if d(t)=s(t-Delta T). Then the maximum of gamma (t) is shifted exactly by the delay Delta T, and linearity holds even for Delta T very large. In this case, we say that the body waves are in the ray theoretical regime and their delays, because of Fermat's Principle, depend quasi-linearly on the relative velocity (or slowness) perturbations deltaln V_P in the model. However, even if we correct for dispersion induced by the instrument response and by attenuation, body waves may show frequency dependent delay times that are caused by diffraction effects around lateral heterogeneities. It is not a-priori clear that linearity holds for Delta T, as is assumed in finite-frequency theory, if the waveforms of d(t) and s(t) differ substantially because of such dispersion. To test the linearity, we generate synthetic seismograms between two boreholes, and between the boreholes and the surface, in a 3D box of 200 × 120 × 120 m. The heterogeneity is a checkerboard with cubic anomalies of size 12 × 12 × 12 m. We test two different anomaly amplitudes: ± 2% and ± 5%, and measure Delta T using a test seismogram s(t) computed for an homogeneous medium. We also predict the delays for the 5% model from those in the 2% model by multiplying with 5/2. These predictions are in error by 10-20% of the delay, which is usually acceptable for tomography when compared with actual data errors. A slight bias in the prediction indicates that the Wielandt effect - the fact that negative delays suffer less wavefront healing than positive delays - is a

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.

The linear transformation model with frailties for the analysis of item response times.

Science.gov (United States)

Wang, Chun; Chang, Hua-Hua; Douglas, Jeffrey A

2013-02-01

The item response times (RTs) collected from computerized testing represent an underutilized source of information about items and examinees. In addition to knowing the examinees' responses to each item, we can investigate the amount of time examinees spend on each item. In this paper, we propose a semi-parametric model for RTs, the linear transformation model with a latent speed covariate, which combines the flexibility of non-parametric modelling and the brevity as well as interpretability of parametric modelling. In this new model, the RTs, after some non-parametric monotone transformation, become a linear model with latent speed as covariate plus an error term. The distribution of the error term implicitly defines the relationship between the RT and examinees' latent speeds; whereas the non-parametric transformation is able to describe various shapes of RT distributions. The linear transformation model represents a rich family of models that includes the Cox proportional hazards model, the Box-Cox normal model, and many other models as special cases. This new model is embedded in a hierarchical framework so that both RTs and responses are modelled simultaneously. A two-stage estimation method is proposed. In the first stage, the Markov chain Monte Carlo method is employed to estimate the parametric part of the model. In the second stage, an estimating equation method with a recursive algorithm is adopted to estimate the non-parametric transformation. Applicability of the new model is demonstrated with a simulation study and a real data application. Finally, methods to evaluate the model fit are suggested. © 2012 The British Psychological Society.

Elucidation of time-dependent systems biology cell response patterns with time course network enrichment

DEFF Research Database (Denmark)

Wiwie, Christian; Rauch, Alexander; Haakonsson, Anders

2018-01-01

, no methods exist to integrate time series data with networks, thus preventing the identification of time-dependent systems biology responses. We close this gap with Time Course Network Enrichment (TiCoNE). It combines a new kind of human-augmented clustering with a novel approach to network enrichment...

Non-linear dielectric signatures of entropy changes in liquids subject to time dependent electric fields

Energy Technology Data Exchange (ETDEWEB)

Richert, Ranko [School of Molecular Sciences, Arizona State University, Tempe, Arizona 85287-1604 (United States)

2016-03-21

A model of non-linear dielectric polarization is studied in which the field induced entropy change is the source of polarization dependent retardation time constants. Numerical solutions for the susceptibilities of the system are obtained for parameters that represent the dynamic and thermodynamic behavior of glycerol. The calculations for high amplitude sinusoidal fields show a significant enhancement of the steady state loss for frequencies below that of the low field loss peak. Also at relatively low frequencies, the third harmonic susceptibility spectrum shows a “hump,” i.e., a maximum, with an amplitude that increases with decreasing temperature. Both of these non-linear effects are consistent with experimental evidence. While such features have been used to conclude on a temperature dependent number of dynamically correlated particles, N{sub corr}, the present result demonstrates that the third harmonic susceptibility display a peak with an amplitude that tracks the variation of the activation energy in a model that does not involve dynamical correlations or spatial scales.

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.)

Quantum fluid dynamics based current-density functional study of a helium atom in a strong time-dependent magnetic field

International Nuclear Information System (INIS)

Vikas

2011-01-01

Evolution of the helium atom in a strong time-dependent (TD) magnetic field (B) of strength up to 10 11 G is investigated through a quantum fluid dynamics (QFD) based current-density functional theory (CDFT). The TD-QFD-CDFT computations are performed through numerical solution of a single generalized nonlinear Schroedinger equation employing vector exchange-correlation potentials and scalar exchange-correlation density functionals that depend both on the electronic charge-density and the current-density. The results are compared with that obtained from a B-TD-QFD-DFT approach (based on conventional TD-DFT) under similar numerical constraints but employing only scalar exchange-correlation potential dependent on electronic charge-density only. The B-TD-QFD-DFT approach, at a particular TD magnetic field-strength, yields electronic charge- and current-densities as well as exchange-correlation potential resembling with that obtained from the time-independent studies involving static (time-independent) magnetic fields. However, TD-QFD-CDFT electronic charge- and current-densities along with the exchange-correlation potential and energy differ significantly from that obtained using B-TD-QFD-DFT approach, particularly at field-strengths >10 9 G, representing dynamical effects of a TD field. The work concludes that when a helium atom is subjected to a strong TD magnetic field of order >10 9 G, the conventional TD-DFT based approach differs 'dynamically' from the CDFT based approach under similar computational constraints. (author)

Linear increases in BOLD response associated with increasing proportion of incongruent trials across time in a colour Stroop task.

Science.gov (United States)

Mitchell, Rachel L C

2010-05-01

Selective attention is popularly assessed with colour Stroop tasks in which participants name the ink colour of colour words, whilst resisting interference from the natural tendency to read the words. Prior studies hinted that the key brain regions (dorsolateral prefrontal (dlPFC) and anterior cingulate cortex (ACC)) may vary their degree of involvement, dependent on attentional demand. This study aimed to determine whether a parametrically varied increase in attentional demand resulted in linearly increased activity in these regions, and/or whether additional regions would be recruited during high attentional demand. Twenty-eight healthy young adults underwent fMRI whilst naming the font colour of colour words. Linear increases in BOLD response were assessed with increasing percentage incongruent trials per block (0, 20, 40, 60, 80, and 100%). Whilst ACC activation increased linearly according to incongruity level, dlPFC activity appeared constant. Together with behavioural evidence of reduced Stroop interference, these data support a load-dependent conflict-related response in ACC, but not dlPFC.

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.

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.

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)

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

Emergence of ratio-dependent and predator-dependent functional responses for pollination mutualism and seed parasitism

Science.gov (United States)

DeAngelis, Donald L.; Holland, J. Nathaniel

2006-01-01

Prey (N) dependence [g(N)], predator (P) dependence [g(P) or g(N,P)], and ratio dependence [f(P/N)] are often seen as contrasting forms of the predator's functional response describing predator consumption rates on prey resources in predator–prey and parasitoid–host interactions. Analogously, prey-, predator-, and ratio-dependent functional responses are apparently alternative functional responses for other types of consumer–resource interactions. These include, for example, the fraction of flowers pollinated or seeds parasitized in pollination (pre-dispersal) seed-parasitism mutualisms, such as those between fig wasps and fig trees or yucca moths and yucca plants. Here we examine the appropriate functional responses for how the fraction of flowers pollinated and seeds parasitized vary with the density of pollinators (predator dependence) or the ratio of pollinator and flower densities (ratio dependence). We show that both types of functional responses can emerge from minor, but biologically important variations on a single model. An individual-based model was first used to describe plant–pollinator interactions. Conditional upon on whether the number of flowers visited by the pollinator was limited by factors other than search time (e.g., by the number of eggs it had to lay, if it was also a seed parasite), and on whether the pollinator could directly find flowers on a plant, or had to search, the simulation results lead to either a predator-dependent or a ratio-dependent functional response. An analytic model was then used to show mathematically how these two cases can arise.

TIMOC-ESP, Time-Dependent Response Function by Monte-Carlo with Interface to Program TIMOC-72

International Nuclear Information System (INIS)

Jaarsma, R.; Perlando, J.M.; Rief, H.

1981-01-01

1 - Description of problem or function: TIMOC-ESP is an 'Event Scanning Program' to analyse the events (collision or boundary crossing parameters) of Monte Carlo particle transport problems. It is a modular program and belongs to the TIMOC code system. Whilst TIMOC-72 deals with stationary problems, the time-dependence is dealt with in ESP. TIMOC-ESP is primarily designed to calculate the time-dependent response functions such as energy-dependent fluxes and currents at interfaces. 2 - Method of solution: The output of TIMOC-72 is transferred to TIMOC-ESP using a data set which acts as an interface between the two programs. Time dependent transport events are sampled at each crossing of any specified boundary in TIMOC. TIMOC-72 provides the parameters for ESP which are: - time of the event; - neutron weight; - cosine of the angle between the flight direction and the normal to the surface; - the indices of both regions; - the history number. Fundamentally, three time options are permitted by ESP, which give the current, the angular flux and the time-integrated flux functions between two specified regions. An eventual extension to other quantities is simple and straight- forward - ESP will accept input data for other options such as the calculation of the point flux, the collision density and the flux derived from this estimator, but the coding required for these calculations has yet to be implemented (1977). 3 - Restrictions on the complexity of the problem: The number of parameters must be between 5 and 50. The number of time intervals is at most 50

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.

Predicting long-term temperature increase for time-dependent SAR levels with a single short-term temperature response.

Science.gov (United States)

Carluccio, Giuseppe; Bruno, Mary; Collins, Christopher M

2016-05-01

Present a novel method for rapid prediction of temperature in vivo for a series of pulse sequences with differing levels and distributions of specific energy absorption rate (SAR). After the temperature response to a brief period of heating is characterized, a rapid estimate of temperature during a series of periods at different heating levels is made using a linear heat equation and impulse-response (IR) concepts. Here the initial characterization and long-term prediction for a complete spine exam are made with the Pennes' bioheat equation where, at first, core body temperature is allowed to increase and local perfusion is not. Then corrections through time allowing variation in local perfusion are introduced. The fast IR-based method predicted maximum temperature increase within 1% of that with a full finite difference simulation, but required less than 3.5% of the computation time. Even higher accelerations are possible depending on the time step size chosen, with loss in temporal resolution. Correction for temperature-dependent perfusion requires negligible additional time and can be adjusted to be more or less conservative than the corresponding finite difference simulation. With appropriate methods, it is possible to rapidly predict temperature increase throughout the body for actual MR examinations. © 2015 Wiley Periodicals, Inc.

Time dependence linear transport III convergence of the discrete ordinate method

International Nuclear Information System (INIS)

Wilson, D.G.

1983-01-01

In this paper the uniform pointwise convergence of the discrete ordinate method for weak and strong solutions of the time dependent, linear transport equation posed in a multidimensional, rectangular parallelepiped with partially reflecting walls is established. The first result is that a sequence of discrete ordinate solutions converges uniformly on the quadrature points to a solution of the continuous problem provided that the corresponding sequence of truncation errors for the solution of the continuous problem converges to zero in the same manner. The second result is that continuity of the solution with respect to the velocity variables guarantees that the truncation erros in the quadrature formula go the zero and hence that the discrete ordinate approximations converge to the solution of the continuous problem as the discrete ordinate become dense. An existence theory for strong solutions of the the continuous problem follows as a result

Time-dependent nonequilibrium soft x-ray response during a spin crossover

Energy Technology Data Exchange (ETDEWEB)

van Veenendaal, Michel

2018-03-01

The rapid development of high-brilliance pulsed X-ray sources with femtosecond time resolution has created a need for a better theoretical understanding of the time-dependent soft-X-ray response of dissipative many-body quantum systems. It is demonstrated how soft-X-ray spectroscopies, such as X-ray absorption and resonant inelastic X-ray scattering at transition-metal L-edges, can provide insight into intersystem crossings, such as a spin crossover. The photoinduced doublet-to-quartet spin crossover on cobalt in Fe-Co Prussian blue analogues is used as an example to demonstrate how the X-ray response is affected by the dissipative nonequilibrium dynamics. The time-dependent soft-X-ray spectra provide a wealth of information that reflect the changes in the nonequilibrium initial state via continuously changing spectral lineshapes that cannot be decomposed into initial photoexcited and final metastable spectra, strong broadenings, a collapse of clear selection rules during the intersystem crossing, strong fluctuations in the isotropic branching ratio in X-ray absorption, and crystal-field collapse/oscillations and strongly time-dependent anti-Stokes processes in RIXS.

Existence of a time-dependent heat flux-related ponderomotive effect

International Nuclear Information System (INIS)

Schamel, H.; Sack, C.

1980-01-01

The existence of a new ponderomotive effect associated with high-frequency waves is pointed out. It originates when time-dependency, mean velocities, or divergent heat fluxes are involved and it supplements the two effects known previously, namely, the ponderomotive force and fake heating. Two proofs are presented; the first is obtained by establishing the momentum equations generalized by including radiation effects and the second by solving the quasi-linear-type diffusion equation explicitly. For a time-dependent wave packet the solution exhibits a new contribution in terms of an integral over previous states. Owing to this term, the plasma has a memory which leads to a breaking of the time symmetry of the plasma response. The range, influenced by the localized wave packet, expands during the course of time due to streamers emanating from the wave active region. Perturbations, among which is the heat flux, are carried to remote positions and, consequently, the region accessible to wave heating is increased. The density dip appears to be less pronounced at the center, and its generation and decay are delayed. The analysis includes a self-consistent action of high-frequency waves as well as the case of traveling wave packets. In order to establish the existence of this new effect, the analytical results are compared with recent microwave experiments. The possibility of generating fast particles by this new ponderomotive effect is emphasized

A generalized linear factor model approach to the hierarchical framework for responses and response times.

Science.gov (United States)

Molenaar, Dylan; Tuerlinckx, Francis; van der Maas, Han L J

2015-05-01

We show how the hierarchical model for responses and response times as developed by van der Linden (2007), Fox, Klein Entink, and van der Linden (2007), Klein Entink, Fox, and van der Linden (2009), and Glas and van der Linden (2010) can be simplified to a generalized linear factor model with only the mild restriction that there is no hierarchical model at the item side. This result is valuable as it enables all well-developed modelling tools and extensions that come with these methods. We show that the restriction we impose on the hierarchical model does not influence parameter recovery under realistic circumstances. In addition, we present two illustrative real data analyses to demonstrate the practical benefits of our approach. © 2014 The British Psychological Society.

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.

Solvent effects in ionic liquids: empirical linear energy-density relationships.

Science.gov (United States)

Cerda-Monje, A; Aizman, A; Tapia, R A; Chiappe, C; Contreras, R

2012-07-28

Multiparameter linear energy-density relationships to model solvent effects in room temperature ionic liquids (RTILs) are introduced and tested. The model incorporates two solvent dependent and two specific solute-solvent parameters represented by a set of electronic indexes derived from the conceptual density functional theory. The specific solute-solvent interactions are described in terms of the electronic chemical potential for proton migration between the anion or cation and the transition state structure of a specific reaction. These indexes provide a quantitative estimation of the hydrogen bond (HB) acceptor basicity and the hydrogen bond donor acidity of the ionic solvent, respectively. A sound quantitative scale of HB strength is thereby obtained. The solvent dependent contributions are described by the global electrophilicity of the cation and nucleophilicity of the anion forming the ionic liquid. The model is illustrated for the kinetics of cycloaddition of cyclopentadiene towards acrolein. In general, cation HB acidity outweighs the remaining parameters for this reaction.

Linear response calculation using the canonical-basis TDHFB with a schematic pairing functional

International Nuclear Information System (INIS)

Ebata, Shuichiro; Nakatsukasa, Takashi; Yabana, Kazuhiro

2011-01-01

A canonical-basis formulation of the time-dependent Hartree-Fock-Bogoliubov (TDHFB) theory is obtained with an approximation that the pair potential is assumed to be diagonal in the time-dependent canonical basis. The canonical-basis formulation significantly reduces the computational cost. We apply the method to linear-response calculations for even-even nuclei. E1 strength distributions for proton-rich Mg isotopes are systematically calculated. The calculation suggests strong Landau damping of giant dipole resonance for drip-line nuclei.

Time-dependent Dyson orbital theory

NARCIS (Netherlands)

Gritsenko, O.V.; Baerends, E.J.

2016-01-01

Although time-dependent density functional theory (TDDFT) has become the tool of choice for real-time propagation of the electron density ρN(t) of N-electron systems, it also encounters problems in this application. The first problem is the neglect of memory effects stemming from the, in TDDFT

Temperature dependence of mode conversion in warm, unmagnetized plasmas with a linear density profile

Energy Technology Data Exchange (ETDEWEB)

Yu, Dae Jung; Lee, Dong-Hun [School of Space Research, Kyung Hee University, Yongin (Korea, Republic of); Kim, Kihong [Division of Energy Systems Research, Ajou University, Suwon (Korea, Republic of)

2013-06-15

We study theoretically the linear mode conversion between electromagnetic waves and Langmuir waves in warm, stratified, and unmagnetized plasmas, using a numerically precise calculation based on the invariant imbedding method. We verify that the principle of reciprocity for the forward and backward mode conversion coefficients holds precisely regardless of temperature. We also find that the temperature dependence of the mode conversion coefficient is substantially stronger than that previously reported. Depending on the wave frequency and the incident angle, the mode conversion coefficient is found to increase or decrease with the increase of temperature.

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

A Hybrid Density Functional Theory/Molecular Mechanics Approach for Linear Response Properties in Heterogeneous Environments.

Science.gov (United States)

Rinkevicius, Zilvinas; Li, Xin; Sandberg, Jaime A R; Mikkelsen, Kurt V; Ågren, Hans

2014-03-11

We introduce a density functional theory/molecular mechanical approach for computation of linear response properties of molecules in heterogeneous environments, such as metal surfaces or nanoparticles embedded in solvents. The heterogeneous embedding environment, consisting from metallic and nonmetallic parts, is described by combined force fields, where conventional force fields are used for the nonmetallic part and capacitance-polarization-based force fields are used for the metallic part. The presented approach enables studies of properties and spectra of systems embedded in or placed at arbitrary shaped metallic surfaces, clusters, or nanoparticles. The capability and performance of the proposed approach is illustrated by sample calculations of optical absorption spectra of thymidine absorbed on gold surfaces in an aqueous environment, where we study how different organizations of the gold surface and how the combined, nonadditive effect of the two environments is reflected in the optical absorption spectrum.

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...

Modeling exposure–lag–response associations with distributed lag non-linear models

Science.gov (United States)

Gasparrini, Antonio

2014-01-01

In biomedical research, a health effect is frequently associated with protracted exposures of varying intensity sustained in the past. The main complexity of modeling and interpreting such phenomena lies in the additional temporal dimension needed to express the association, as the risk depends on both intensity and timing of past exposures. This type of dependency is defined here as exposure–lag–response association. In this contribution, I illustrate a general statistical framework for such associations, established through the extension of distributed lag non-linear models, originally developed in time series analysis. This modeling class is based on the definition of a cross-basis, obtained by the combination of two functions to flexibly model linear or nonlinear exposure-responses and the lag structure of the relationship, respectively. The methodology is illustrated with an example application to cohort data and validated through a simulation study. This modeling framework generalizes to various study designs and regression models, and can be applied to study the health effects of protracted exposures to environmental factors, drugs or carcinogenic agents, among others. © 2013 The Authors. Statistics in Medicine published by John Wiley & Sons, Ltd. PMID:24027094

Densities, isobaric thermal expansion coefficients and isothermal compressibilities of linear alkylbenzene

International Nuclear Information System (INIS)

Zhou, X; Zhang, Z Y; Zhang, Q M; Liu, Q; Ding, Y Y; Zhou, L; Cao, J

2015-01-01

We report the measurements of the densities of linear alkylbenzene at three temperatures over 4 to 23 °C with pressures up to 10 MPa. The measurements have been analysed to yield the isobaric thermal expansion coefficients and, so far for the first time, isothermal compressibilities of linear alkylbenzene. Relevance of results for current generation (i.e., Daya Bay) and next generation (i.e. JUNO) large liquid scintillator neutrino detectors are discussed. (paper)

Workload Capacity: A Response Time-Based Measure of Automation Dependence.

Science.gov (United States)

Yamani, Yusuke; McCarley, Jason S

2016-05-01

An experiment used the workload capacity measure C(t) to quantify the processing efficiency of human-automation teams and identify operators' automation usage strategies in a speeded decision task. Although response accuracy rates and related measures are often used to measure the influence of an automated decision aid on human performance, aids can also influence response speed. Mean response times (RTs), however, conflate the influence of the human operator and the automated aid on team performance and may mask changes in the operator's performance strategy under aided conditions. The present study used a measure of parallel processing efficiency, or workload capacity, derived from empirical RT distributions as a novel gauge of human-automation performance and automation dependence in a speeded task. Participants performed a speeded probabilistic decision task with and without the assistance of an automated aid. RT distributions were used to calculate two variants of a workload capacity measure, COR(t) and CAND(t). Capacity measures gave evidence that a diagnosis from the automated aid speeded human participants' responses, and that participants did not moderate their own decision times in anticipation of diagnoses from the aid. Workload capacity provides a sensitive and informative measure of human-automation performance and operators' automation dependence in speeded tasks. © 2016, Human Factors and Ergonomics Society.

Spatio-temporal dependence of the signaling response in immune-receptor trafficking networks regulated by cell density: a theoretical model.

Directory of Open Access Journals (Sweden)

Pilar García-Peñarrubia

Full Text Available Cell signaling processes involve receptor trafficking through highly connected networks of interacting components. The binding of surface receptors to their specific ligands is a key factor for the control and triggering of signaling pathways. In most experimental systems, ligand concentration and cell density vary within a wide range of values. Dependence of the signal response on cell density is related with the extracellular volume available per cell. This dependence has previously been studied using non-spatial models which assume that signaling components are well mixed and uniformly distributed in a single compartment. In this paper, a mathematical model that shows the influence exerted by cell density on the spatio-temporal evolution of ligands, cell surface receptors, and intracellular signaling molecules is developed. To this end, partial differential equations were used to model ligand and receptor trafficking dynamics through the different domains of the whole system. This enabled us to analyze several interesting features involved with these systems, namely: a how the perturbation caused by the signaling response propagates through the system; b receptor internalization dynamics and how cell density affects the robustness of dose-response curves upon variation of the binding affinity; and c that enhanced correlations between ligand input and system response are obtained under conditions that result in larger perturbations of the equilibrium ligand + surface receptor [Please see text] ligand - receptor complex. Finally, the results are compared with those obtained by considering that the above components are well mixed in a single compartment.

Time-dependent density functional theory for nonlinear properties of open-shell systems.

Science.gov (United States)

Rinkevicius, Zilvinas; Jha, Prakash Chandra; Oprea, Corneliu I; Vahtras, Olav; Agren, Hans

2007-09-21

This paper presents response theory based on a spin-restricted Kohn-Sham formalism for computation of time-dependent and time-independent nonlinear properties of molecules with a high spin ground state. The developed approach is capable to handle arbitrary perturbations and constitutes an efficient procedure for evaluation of electric, magnetic, and mixed properties. Apart from presenting the derivation of the proposed approach, we show results from illustrating calculations of static and dynamic hyperpolarizabilities of small Si(3n+1)H(6n+3) (n=0,1,2) clusters which mimic Si(111) surfaces with dangling bond defects. The results indicate that the first hyperpolarizability tensor components of Si(3n+1)H(6n+3) have an ordering compatible with the measurements of second harmonic generation in SiO2/Si(111) interfaces and, therefore, support the hypothesis that silicon surface defects with dangling bonds are responsible for this phenomenon. The results exhibit a strong dependence on the quality of basis set and exchange-correlation functional, showing that an appropriate set of diffuse functions is required for reliable predictions of the first hyperpolarizability of open-shell compounds.

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.

A mechanistic analysis of density dependence in algal population dynamics

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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.

Time-dependent nonequilibrium soft x-ray response during a spin crossover

Science.gov (United States)

van Veenendaal, Michel

2018-03-01

A theoretical framework is developed for better understanding the time-dependent soft-x-ray response of dissipative quantum many-body systems. It is shown how x-ray absorption and resonant inelastic x-ray scattering (RIXS) at transition-metal L edges can provide insight into ultrafast intersystem crossings of importance for energy conversion, ultrafast magnetism, and catalysis. The photoinduced doublet-to-quartet spin crossover on cobalt in Fe-Co Prussian blue analogs is used as a model system to demonstrate how the x-ray response is affected by the nonequilibrium dynamics on a femtosecond time scale. Changes in local spin and symmetry and the underlying mechanism are reflected in strong broadenings, a collapse of clear selection rules during the intersystem crossing, fluctuations in the isotropic branching ratio in x-ray absorption, crystal-field collapse and/or oscillations, and time-dependent anti-Stokes processes in RIXS.

Assessment of the setup dependence of detector response functions for mega-voltage linear accelerators

Energy Technology Data Exchange (ETDEWEB)

Fox, Christopher; Simon, Tom; Simon, Bill; Dempsey, James F.; Kahler, Darren; Palta, Jatinder R.; Liu Chihray; Yan Guanghua [Sun Nuclear Inc., 425-A Pineda Court, Melbourne, Florida 32940 and Department of Radiation Oncology, University of Florida, P.O. Box 100385, Gainesville, Florida 32610-0385 (United States); NRE, 202 Nuclear Science Building, University of Florida, P.O. Box 118300, Gainesville, Florida 32611-8300 and Sun Nuclear Inc., 425-A Pineda Court, Melbourne, Florida 32940 (United States); Sun Nuclear Inc., 425-A Pineda Court, Melbourne, Florida 32940 (United States); ViewRay Inc., 2 Thermo Fisher Way, Oakwood Village, Ohio 44146 (United States); Department of Radiation Oncology, University of Florida, P.O. Box 100385, Gainesville, Florida 32610-0385 (United States)

2010-02-15

Purpose: Accurate modeling of beam profiles is important for precise treatment planning dosimetry. Calculated beam profiles need to precisely replicate profiles measured during machine commissioning. Finite detector size introduces perturbations into the measured profiles, which, in turn, impact the resulting modeled profiles. The authors investigate a method for extracting the unperturbed beam profiles from those measured during linear accelerator commissioning. Methods: In-plane and cross-plane data were collected for an Elekta Synergy linac at 6 MV using ionization chambers of volume 0.01, 0.04, 0.13, and 0.65 cm{sup 3} and a diode of surface area 0.64 mm{sup 2}. The detectors were orientated with the stem perpendicular to the beam and pointing away from the gantry. Profiles were measured for a 10x10 cm{sup 2} field at depths ranging from 0.8 to 25.0 cm and SSDs from 90 to 110 cm. Shaping parameters of a Gaussian response function were obtained relative to the Edge detector. The Gaussian function was deconvolved from the measured ionization chamber data. The Edge detector profile was taken as an approximation to the true profile, to which deconvolved data were compared. Data were also collected with CC13 and Edge detectors for additional fields and energies on an Elekta Synergy, Varian Trilogy, and Siemens Oncor linear accelerator and response functions obtained. Response functions were compared as a function of depth, SSD, and detector scan direction. Variations in the shaping parameter were introduced and the effect on the resulting deconvolution profiles assessed. Results: Up to 10% setup dependence in the Gaussian shaping parameter occurred, for each detector for a particular plane. This translated to less than a {+-}0.7 mm variation in the 80%-20% penumbral width. For large volume ionization chambers such as the FC65 Farmer type, where the cavity length to diameter ratio is far from 1, the scan direction produced up to a 40% difference in the shaping

Assessment of the setup dependence of detector response functions for mega-voltage linear accelerators

International Nuclear Information System (INIS)

Fox, Christopher; Simon, Tom; Simon, Bill; Dempsey, James F.; Kahler, Darren; Palta, Jatinder R.; Liu Chihray; Yan Guanghua

2010-01-01

Purpose: Accurate modeling of beam profiles is important for precise treatment planning dosimetry. Calculated beam profiles need to precisely replicate profiles measured during machine commissioning. Finite detector size introduces perturbations into the measured profiles, which, in turn, impact the resulting modeled profiles. The authors investigate a method for extracting the unperturbed beam profiles from those measured during linear accelerator commissioning. Methods: In-plane and cross-plane data were collected for an Elekta Synergy linac at 6 MV using ionization chambers of volume 0.01, 0.04, 0.13, and 0.65 cm 3 and a diode of surface area 0.64 mm 2 . The detectors were orientated with the stem perpendicular to the beam and pointing away from the gantry. Profiles were measured for a 10x10 cm 2 field at depths ranging from 0.8 to 25.0 cm and SSDs from 90 to 110 cm. Shaping parameters of a Gaussian response function were obtained relative to the Edge detector. The Gaussian function was deconvolved from the measured ionization chamber data. The Edge detector profile was taken as an approximation to the true profile, to which deconvolved data were compared. Data were also collected with CC13 and Edge detectors for additional fields and energies on an Elekta Synergy, Varian Trilogy, and Siemens Oncor linear accelerator and response functions obtained. Response functions were compared as a function of depth, SSD, and detector scan direction. Variations in the shaping parameter were introduced and the effect on the resulting deconvolution profiles assessed. Results: Up to 10% setup dependence in the Gaussian shaping parameter occurred, for each detector for a particular plane. This translated to less than a ±0.7 mm variation in the 80%-20% penumbral width. For large volume ionization chambers such as the FC65 Farmer type, where the cavity length to diameter ratio is far from 1, the scan direction produced up to a 40% difference in the shaping parameter between in

Preliminary Study of Linear Density, Tenacity, and Crystallinity of Cotton Fibers

Directory of Open Access Journals (Sweden)

Yongliang Liu

2014-07-01

Full Text Available An investigation of the relationships among fiber linear density, tenacity, and structure is important to help cotton breeders modify varieties for enhanced fiber end-use qualities. This study employed the Stelometer instrument, which is the traditional fiber tenacity reference method and might still be an option as a rapid screening tool because of its low cost and portable attributes. In addition to flat bundle break force and weight variables from a routine Stelometer test, the number of fibers in the bundle were counted manually and the fiber crystallinity (CIIR was characterized by the previously proposed attenuated total reflection-sampling device based Fourier transform infrared (ATR-FTIR protocol. Based on the plots of either tenacity vs. linear density or fiber count vs. mass, the fibers were subjectively divided into fine or coarse sets, respectively. Relative to the distinctive increase in fiber tenacity with linear density, there was an unclear trend between the linear density and CIIR for these fibers. Samples with similar linear density were found to increase in tenacity with fiber CIIR. In general, Advanced Fiber Information System (AFIS fineness increases with fiber linear density.

Similarity transformed coupled cluster response (ST-CCR) theory--a time-dependent similarity transformed equation-of-motion coupled cluster (STEOM-CC) approach.

Science.gov (United States)

Landau, Arie

2013-07-07

This paper presents a new method for calculating spectroscopic properties in the framework of response theory utilizing a sequence of similarity transformations (STs). The STs are preformed using the coupled cluster (CC) and Fock-space coupled cluster operators. The linear and quadratic response functions of the new similarity transformed CC response (ST-CCR) method are derived. The poles of the linear response yield excitation-energy (EE) expressions identical to the ones in the similarity transformed equation-of-motion coupled cluster (STEOM-CC) approach. ST-CCR and STEOM-CC complement each other, in analogy to the complementarity of CC response (CCR) and equation-of-motion coupled cluster (EOM-CC). ST-CCR/STEOM-CC and CCR/EOM-CC yield size-extensive and size-intensive EEs, respectively. Other electronic-properties, e.g., transition dipole strengths, are also size-extensive within ST-CCR, in contrast to STEOM-CC. Moreover, analysis suggests that in comparison with CCR, the ST-CCR expressions may be confined to a smaller subspace, however, the precise scope of the truncation can only be determined numerically. In addition, reformulation of the time-independent STEOM-CC using the same parameterization as in ST-CCR, as well as an efficient truncation scheme, is presented. The shown convergence of the time-dependent and time-independent expressions displays the completeness of the presented formalism.

Density functional approach to many-body effects in the optical response of atoms

International Nuclear Information System (INIS)

Zangwill, A.

1981-01-01

The purpose of this work is to present a new method for calculating the optical response of finite electronic system which is accurate, computationally simple, and lends itself to a ready physical interpretation of the results. This work is concerned with the so-called many-body effects which render an independent particle calculation inappropriate for comparison with experimental photoabsorption and photoemission cross sections. Polarization effects are included which describe the response of the system to an external probe and self-energy effects, which describe the dynamics and decay of a single particle state. This work, which essentially reintroduces the residual Coulomb interactions among the electrons, is confined to atoms. The method is a time-dependent local density approximation (TDLDA) and represents a natural generalization of the usual local density approximation to the ground state properties of a many electron system. Using standard first-order time-dependent perturbation theory, a self-consistent mean field theory is derived for an effective field which replaces the external field in the dipole matrix elements of the Golden Rule for photoabsorption. This effective field includes a contribution from an induced classical Coulomb field as well as an induced exchange-correlation field. This work successfully demonstrates the applicability of time-dependent generalization of the local density approximation to the practical calculation of the photo-response of atoms. For the rare gases, barium, cerium and copper are obtained cross sections in quantitative agreement with recent experiments

Controlling response dependence in the measurement of change using the Rasch model.

Science.gov (United States)

Andrich, David

2017-01-01

The advantages of using person location estimates from the Rasch model over raw scores for the measurement of change using a common test include the linearization of scores and the automatic handling of statistical properties of repeated measurements. However, the application of the model requires that the responses to the items are statistically independent in the sense that the specific responses to the items on the first time of testing do not affect the responses at a second time. This requirement implies that the responses to the items at both times of assessment are governed only by the invariant location parameters of the items at the two times of testing and the location parameters of each person each time. A specific form of dependence that is pertinent when the same items are used is when the observed response to an item at the second time of testing is affected by the response to the same item at the first time, a form of dependence which has been referred to as response dependence. This paper presents the logic of applying the Rasch model to quantify, control and remove the effect of response dependence in the measurement of change when the same items are used on two occasions. The logic is illustrated with four sets of simulation studies with dichotomous items and with a small example of real data. It is shown that the presence of response dependence can reduce the evidence of change, a reduction which may impact interpretations at the individual, research, and policy levels.

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

Linear theory of density perturbations in a neutrino+baryon universe

International Nuclear Information System (INIS)

Wasserman, I.

1981-01-01

Various aspects of the linear theory of density perturbations in a universe containing a significant population of massive neutrinos are calculated. Because linear perturbations in the neutrino density are subject to nonviscous damping on length scales smaller than the effective neutrino Jeans length, the fluctuation spectrum of the neutrino density perturbations just after photon decoupling is expected to peak near the maximum neutrino Jeans mass. The gravitational effects of nonneutrino species are included in calculating the maximum neutrino Jeans mass, which is found to be [M/sub J/(t)]/sub max/approx.10 17 M/sub sun//[m/sub ν/(eV)] 2 , about an order of magnitude smaller than is obtained when nonneutrino species are ignored. An explicit expression for the nonviscous damping of neutrino density perturbations less massive than the maximum neutrino Jeans mass is derived. The linear evolution of density perturbations after photon decoupling is discussed. Of particular interest is the possibility that fluctuations in the neutrino density induce baryon density perturbations after photon decoupling and that the maximum neutrino Jeans determines the characteristic bound mass of galaxy clusters

Derivation of the RPA (Random Phase Approximation) Equation of ATDDFT (Adiabatic Time Dependent Density Functional Ground State Response Theory) from an Excited State Variational Approach Based on the Ground State Functional.

Science.gov (United States)

Ziegler, Tom; Krykunov, Mykhaylo; Autschbach, Jochen

2014-09-09

The random phase approximation (RPA) equation of adiabatic time dependent density functional ground state response theory (ATDDFT) has been used extensively in studies of excited states. It extracts information about excited states from frequency dependent ground state response properties and avoids, thus, in an elegant way, direct Kohn-Sham calculations on excited states in accordance with the status of DFT as a ground state theory. Thus, excitation energies can be found as resonance poles of frequency dependent ground state polarizability from the eigenvalues of the RPA equation. ATDDFT is approximate in that it makes use of a frequency independent energy kernel derived from the ground state functional. It is shown in this study that one can derive the RPA equation of ATDDFT from a purely variational approach in which stationary states above the ground state are located using our constricted variational DFT (CV-DFT) method and the ground state functional. Thus, locating stationary states above the ground state due to one-electron excitations with a ground state functional is completely equivalent to solving the RPA equation of TDDFT employing the same functional. The present study is an extension of a previous work in which we demonstrated the equivalence between ATDDFT and CV-DFT within the Tamm-Dancoff approximation.

Responsivity Dependent Anodization Current Density of Nanoporous Silicon Based MSM Photodetector

Directory of Open Access Journals (Sweden)

Batool Eneaze B. Al-Jumaili

2016-01-01

Full Text Available Achieving a cheap and ultrafast metal-semiconductor-metal (MSM photodetector (PD for very high-speed communications is ever-demanding. We report the influence of anodization current density variation on the response of nanoporous silicon (NPSi based MSM PD with platinum (Pt contact electrodes. Such NPSi samples are grown from n-type Si (100 wafer using photoelectrochemical etching with three different anodization current densities. FESEM images of as-prepared samples revealed the existence of discrete pores with spherical and square-like shapes. XRD pattern displayed the growth of nanocrystals with (311 lattice orientation. The nanocrystallite sizes obtained using Scherrer formula are found to be between 20.8 nm and 28.6 nm. The observed rectifying behavior in the I-V characteristics is ascribed to the Pt/PSi/n-Si Schottky barrier formation, where the barrier height at the Pt/PSi interface is estimated to be 0.69 eV. Furthermore, this Pt/PSi/Pt MSM PD achieved maximum responsivity of 0.17 A/W and quantum efficiency as much as 39.3%. The photoresponse of this NPSi based MSM PD demonstrated excellent repeatability, fast response, and enhanced saturation current with increasing anodization current density.

Response of temperature and density profiles to heat deposition profile and its impact on global scaling in LHD

International Nuclear Information System (INIS)

Yamada, H.

2002-01-01

Significant density dependence of the energy confinement time as described in the ISS95 scaling has been demonstrated in the extended parameter regimes in LHD. However, recent experiments have indicated that this density dependence is lost at a certain density under specific conditions. This paper discusses the cause of this saturation and related characteristics of anomalous transport. The saturation of the energy confinement time is observed in the density ramp-up phase of NBI heated plasmas. In contrast to the global energy confinement time, the local heat conduction coefficient still indicates the temperature dependence which is a companion to the density dependence of the energy confinement time. The apparent contradiction between the global confinement and the local transport can be attributed to the change of the heat deposition profile. Through this study, the response of temperature and density profiles to the heat deposition profile is highlighted, which is contrasted to the concept of stiffness or profile consistency observed in tokamaks. The major anomalous transport models based on ITG/TEM and interchange/ballooning modes are assessed. (author)

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.

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.

Rotating Hele-Shaw cell with a time-dependent angular velocity

Science.gov (United States)

Anjos, Pedro H. A.; Alvarez, Victor M. M.; Dias, Eduardo O.; Miranda, José A.

2017-12-01

Despite the large number of existing studies of viscous flows in rotating Hele-Shaw cells, most investigations analyze rotational motion with a constant angular velocity, under vanishing Reynolds number conditions in which inertial effects can be neglected. In this work, we examine the linear and weakly nonlinear dynamics of the interface between two immiscible fluids in a rotating Hele-Shaw cell, considering the action of a time-dependent angular velocity, and taking into account the contribution of inertia. By using a generalized Darcy's law, we derive a second-order mode-coupling equation which describes the time evolution of the interfacial perturbation amplitudes. For arbitrary values of viscosity and density ratios, and for a range of values of a rotational Reynolds number, we investigate how the time-dependent angular velocity and inertia affect the important finger competition events that traditionally arise in rotating Hele-Shaw flows.

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

Frequency-dependent effects of background noise on subcortical response timing.

Science.gov (United States)

Tierney, A; Parbery-Clark, A; Skoe, E; Kraus, N

2011-12-01

The addition of background noise to an auditory signal delays brainstem response timing. This effect has been extensively documented using manual peak selection. Peak picking, however, is impractical for large-scale studies of spectrotemporally complex stimuli, and leaves open the question of whether noise-induced delays are frequency-dependent or occur across the frequency spectrum. Here we use an automated, objective method to examine phase shifts between auditory brainstem responses to a speech sound (/da/) presented with and without background noise. We predicted that shifts in neural response timing would also be reflected in frequency-specific phase shifts. Our results indicate that the addition of background noise causes phase shifts across the subcortical response spectrum (70-1000 Hz). However, this noise-induced delay is not uniform such that some frequency bands show greater shifts than others: low-frequency phase shifts (300-500 Hz) are largest during the response to the consonant-vowel formant transition (/d/), while high-frequency shifts (720-1000 Hz) predominate during the response to the steady-state vowel (/a/). Most importantly, phase shifts occurring in specific frequency bands correlate strongly with shifts in the latencies of the predominant peaks in the auditory brainstem response, while phase shifts in other frequency bands do not. This finding confirms the validity of phase shift detection as an objective measure of timing differences and reveals that this method detects noise-induced shifts in timing that may not be captured by traditional peak latency measurements. Copyright © 2011 Elsevier B.V. All rights reserved.

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...

The recovery of a time-dependent point source in a linear transport equation: application to surface water pollution

International Nuclear Information System (INIS)

Hamdi, Adel

2009-01-01

The aim of this paper is to localize the position of a point source and recover the history of its time-dependent intensity function that is both unknown and constitutes the right-hand side of a 1D linear transport equation. Assuming that the source intensity function vanishes before reaching the final control time, we prove that recording the state with respect to the time at two observation points framing the source region leads to the identification of the source position and the recovery of its intensity function in a unique manner. Note that at least one of the two observation points should be strategic. We establish an identification method that determines quasi-explicitly the source position and transforms the task of recovering its intensity function into solving directly a well-conditioned linear system. Some numerical experiments done on a variant of the water pollution BOD model are presented

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.

Communication: satisfying fermionic statistics in the modeling of open time-dependent quantum systems with one-electron reduced density matrices.

Science.gov (United States)

Head-Marsden, Kade; Mazziotti, David A

2015-02-07

For an open, time-dependent quantum system, Lindblad derived the most general modification of the quantum Liouville equation in the Markovian approximation that models environmental effects while preserving the non-negativity of the system's density matrix. While Lindblad's modification is correct for N-electron density matrices, solution of the Liouville equation with a Lindblad operator causes the one-electron reduced density matrix (1-RDM) to violate the Pauli exclusion principle. Consequently, after a short time, the 1-RDM is not representable by an ensemble N-electron density matrix (not ensemble N-representable). In this communication, we derive the necessary and sufficient constraints on the Lindbladian matrix within the Lindblad operator to ensure that the 1-RDM remains N-representable for all time. The theory is illustrated by considering the relaxation of an excitation in several molecules F2, N2, CO, and BeH2 subject to environmental noise.

Time-dependent potential-functional embedding theory

International Nuclear Information System (INIS)

Huang, Chen; Libisch, Florian; Peng, Qing; Carter, Emily A.

2014-01-01

We introduce a time-dependent potential-functional embedding theory (TD-PFET), in which atoms are grouped into subsystems. In TD-PFET, subsystems can be propagated by different suitable time-dependent quantum mechanical methods and their interactions can be treated in a seamless, first-principles manner. TD-PFET is formulated based on the time-dependent quantum mechanics variational principle. The action of the total quantum system is written as a functional of the time-dependent embedding potential, i.e., a potential-functional formulation. By exploiting the Runge-Gross theorem, we prove the uniqueness of the time-dependent embedding potential under the constraint that all subsystems share a common embedding potential. We derive the integral equation that such an embedding potential needs to satisfy. As proof-of-principle, we demonstrate TD-PFET for a Na 4 cluster, in which each Na atom is treated as one subsystem and propagated by time-dependent Kohn-Sham density functional theory (TDDFT) using the adiabatic local density approximation (ALDA). Our results agree well with a direct TDDFT calculation on the whole Na 4 cluster using ALDA. We envision that TD-PFET will ultimately be useful for studying ultrafast quantum dynamics in condensed matter, where key regions are solved by highly accurate time-dependent quantum mechanics methods, and unimportant regions are solved by faster, less accurate methods

Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method

Energy Technology Data Exchange (ETDEWEB)

Betzinger, Markus

2011-12-14

In this thesis, we extended the applicability of the full-potential linearized augmented-plane-wave (FLAPW) method, one of the most precise, versatile and generally applicable electronic structure methods for solids working within the framework of density-functional theory (DFT), to orbital-dependent functionals for the exchange-correlation (xc) energy. Two different schemes that deal with orbital-dependent functionals, the Kohn-Sham (KS) and the generalized Kohn-Sham (gKS) formalism, have been realized. Hybrid functionals, combining some amount of the orbital-dependent exact exchange energy with local or semi-local functionals of the density, are implemented within the gKS scheme. We work in particular with the PBE0 hybrid of Perdew, Burke, and Ernzerhof. Our implementation relies on a representation of the non-local exact exchange potential - its calculation constitutes the most time consuming step in a practical calculation - by an auxiliary mixed product basis (MPB). In this way, the matrix elements of the Hamiltonian corresponding to the non-local potential become a Brillouin-zone (BZ) sum over vector-matrix-vector products. Several techniques are developed and explored to further accelerate our numerical scheme. We show PBE0 results for a variety of semiconductors and insulators. In comparison with experiment, the PBE0 functional leads to improved band gaps and an improved description of localized states. Even for the ferromagnetic semiconductor EuO with localized 4f electrons, the electronic and magnetic properties are correctly described by the PBE0 functional. Subsequently, we discuss the construction of the local, multiplicative exact exchange (EXX) potential from the non-local, orbital-dependent exact exchange energy. For this purpose we employ the optimized effective potential (OEP) method. Central ingredients of the OEP equation are the KS wave-function response and the single-particle density response function. We show that a balance between the LAPW

Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method

International Nuclear Information System (INIS)

Betzinger, Markus

2011-01-01

In this thesis, we extended the applicability of the full-potential linearized augmented-plane-wave (FLAPW) method, one of the most precise, versatile and generally applicable electronic structure methods for solids working within the framework of density-functional theory (DFT), to orbital-dependent functionals for the exchange-correlation (xc) energy. Two different schemes that deal with orbital-dependent functionals, the Kohn-Sham (KS) and the generalized Kohn-Sham (gKS) formalism, have been realized. Hybrid functionals, combining some amount of the orbital-dependent exact exchange energy with local or semi-local functionals of the density, are implemented within the gKS scheme. We work in particular with the PBE0 hybrid of Perdew, Burke, and Ernzerhof. Our implementation relies on a representation of the non-local exact exchange potential - its calculation constitutes the most time consuming step in a practical calculation - by an auxiliary mixed product basis (MPB). In this way, the matrix elements of the Hamiltonian corresponding to the non-local potential become a Brillouin-zone (BZ) sum over vector-matrix-vector products. Several techniques are developed and explored to further accelerate our numerical scheme. We show PBE0 results for a variety of semiconductors and insulators. In comparison with experiment, the PBE0 functional leads to improved band gaps and an improved description of localized states. Even for the ferromagnetic semiconductor EuO with localized 4f electrons, the electronic and magnetic properties are correctly described by the PBE0 functional. Subsequently, we discuss the construction of the local, multiplicative exact exchange (EXX) potential from the non-local, orbital-dependent exact exchange energy. For this purpose we employ the optimized effective potential (OEP) method. Central ingredients of the OEP equation are the KS wave-function response and the single-particle density response function. We show that a balance between the LAPW

Universal time dependence of nighttime F region densities at high latitudes

International Nuclear Information System (INIS)

Beaujardiere, O.D.L.; Wickwar, V.B.; Caudal, G.

1985-01-01

Coordinated EISCAT, Chatanika, and Millstone Hill incoherent scatter radar observations have revealed that in the auroral zone, the nighttime F region densities vary substantially with the longitude of the observing site: EISCAT's densities are the largest and Millstone Hill's are the lowest. The nighttime F region densities measured by the individual radars are not uniform: the regions where the densities are maximum are the so-called ''blobs'' or ''patches'' that have been reported previously. The observations are consistent with the hypothesis that the nighttime densities are produced in significant amounts not by particle precipitation, but by solar EUV radiation, and that they have been transported across the polar cap. The observed differences can be explained by the offset of the geographic and geomagnetic poles. A larger portion of the magnetospheric convection pattern is sunlit when EISCAT is in the midnight sector than when Chatanika is. In winter, when Millstone Hill is in the midnight sector, almost all the auroral oval is in darkness. This universal time effect, which was observed on all coordinated three-radar experiments (September 1981 to February 1982), is illustrated using two periods of coincident radar and satellite observations: November 18--19, and December 15--16, 1981. These two periods were selected because they corresponded to relatively steady conditions. Dynamics Explorer (DE) measurements are used to aid in interpreting the radar observations. De 1 auroral images show what portion of the oval was sunlit. DE 2 data are used to measure the ion drift across the polar cap. Because the altitude of the ionization peak was high, the decay time of the F region density was substantially longer than the transit time across the polar cap

Multiple linear regression to estimate time-frequency electrophysiological responses in single trials.

Science.gov (United States)

Hu, L; Zhang, Z G; Mouraux, A; Iannetti, G D

2015-05-01

Transient sensory, motor or cognitive event elicit not only phase-locked event-related potentials (ERPs) in the ongoing electroencephalogram (EEG), but also induce non-phase-locked modulations of ongoing EEG oscillations. These modulations can be detected when single-trial waveforms are analysed in the time-frequency domain, and consist in stimulus-induced decreases (event-related desynchronization, ERD) or increases (event-related synchronization, ERS) of synchrony in the activity of the underlying neuronal populations. ERD and ERS reflect changes in the parameters that control oscillations in neuronal networks and, depending on the frequency at which they occur, represent neuronal mechanisms involved in cortical activation, inhibition and binding. ERD and ERS are commonly estimated by averaging the time-frequency decomposition of single trials. However, their trial-to-trial variability that can reflect physiologically-important information is lost by across-trial averaging. Here, we aim to (1) develop novel approaches to explore single-trial parameters (including latency, frequency and magnitude) of ERP/ERD/ERS; (2) disclose the relationship between estimated single-trial parameters and other experimental factors (e.g., perceived intensity). We found that (1) stimulus-elicited ERP/ERD/ERS can be correctly separated using principal component analysis (PCA) decomposition with Varimax rotation on the single-trial time-frequency distributions; (2) time-frequency multiple linear regression with dispersion term (TF-MLRd) enhances the signal-to-noise ratio of ERP/ERD/ERS in single trials, and provides an unbiased estimation of their latency, frequency, and magnitude at single-trial level; (3) these estimates can be meaningfully correlated with each other and with other experimental factors at single-trial level (e.g., perceived stimulus intensity and ERP magnitude). The methods described in this article allow exploring fully non-phase-locked stimulus-induced cortical

Filter frequency response of time dependent signal using Laplace transform

Energy Technology Data Exchange (ETDEWEB)

Shestakov, Aleksei I. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

2018-01-16

We analyze the effect a filter has on a time dependent signal x(t). If X(s) is the Laplace transform of x and H (s) is the filter Transfer function, the response in frequency space is X (s) H (s). Consequently, in real space, the response is the convolution (x*h) (t), where hi is the Laplace inverse of H. Effects are analyzed and analytically for functions such as (t/t_c)² e^-t/t$_c$, where t_c = const. We consider lowpass, highpass and bandpass filters.

Linearization of Positional Response Curve of a Fiber-optic Displacement Sensor

Science.gov (United States)

Babaev, O. G.; Matyunin, S. A.; Paranin, V. D.

2018-01-01

Currently, the creation of optical measuring instruments and sensors for measuring linear displacement is one of the most relevant problems in the area of instrumentation. Fiber-optic contactless sensors based on the magneto-optical effect are of special interest. They are essentially contactless, non-electrical and have a closed optical channel not subject to contamination. The main problem of this type of sensors is the non-linearity of their positional response curve due to the hyperbolic nature of the magnetic field intensity variation induced by moving the magnetic source mounted on the controlled object relative to the sensing element. This paper discusses an algorithmic method of linearizing the positional response curve of fiber-optic displacement sensors in any selected range of the displacements to be measured. The method is divided into two stages: 1 - definition of the calibration function, 2 - measurement and linearization of the positional response curve (including its temperature stabilization). The algorithm under consideration significantly reduces the number of points of the calibration function, which is essential for the calibration of temperature dependence, due to the use of the points that randomly deviate from the grid points with uniform spacing. Subsequent interpolation of the deviating points and piecewise linear-plane approximation of the calibration function reduces the microcontroller storage capacity for storing the calibration function and the time required to process the measurement results. The paper also presents experimental results of testing real samples of fiber-optic displacement sensors.

Exact time-dependent exchange-correlation potentials for strong-field electron dynamics

International Nuclear Information System (INIS)

Lein, Manfred; Kuemmel, Stephan

2005-01-01

By solving the time-dependent Schroedinger equation and inverting the time-dependent Kohn-Sham scheme we obtain the exact time-dependent exchange-correlation potential of density-functional theory for the strong-field dynamics of a correlated system. We demonstrate that essential features of the exact exchange-correlation potential can be related to derivative discontinuities in stationary density-functional theory. Incorporating the discontinuity in a time-dependent density-functional calculation greatly improves the description of the ionization process

Bayesian techniques for fatigue life prediction and for inference in linear time dependent PDEs

KAUST Repository

Scavino, Marco

2016-01-08

In this talk we introduce first the main characteristics of a systematic statistical approach to model calibration, model selection and model ranking when stress-life data are drawn from a collection of records of fatigue experiments. Focusing on Bayesian prediction assessment, we consider fatigue-limit models and random fatigue-limit models under different a priori assumptions. In the second part of the talk, we present a hierarchical Bayesian technique for the inference of the coefficients of time dependent linear PDEs, under the assumption that noisy measurements are available in both the interior of a domain of interest and from boundary conditions. We present a computational technique based on the marginalization of the contribution of the boundary parameters and apply it to inverse heat conduction problems.

Inviscid linear stability analysis of two fluid columns of different densities subject to gravity

Science.gov (United States)

Prathama, Aditya; Pantano, Carlos

2017-11-01

We investigate the inviscid linear stability of vertical interface between two fluid columns of different densities under the influence of gravity. In this flow arrangement, the two free streams are continuously accelerating, in contrast to the canonical Kelvin-Helmholtz or Rayleigh-Taylor instabilities whose base flows are stationary (or weakly time dependent). In these classical cases, the temporal evolution of the interface can be expressed as Fourier or Laplace solutions in time. This is not possible in our case; instead, we employ the initial value problem method to solve the equations analytically. The results, expressed in terms of the well-known parabolic cylinder function, indicate that the instability grows as the exponential of a quadratic function of time. The analysis shows that in this accelerating Kelvin-Helmholtz configuration, the interface is unconditionally unstable at all wave modes, despite the presence of surface tension. Department of Energy, National Nuclear Security Administration (Award No. DE-NA0002382) and the California Institute of Technology.

On the Linear Relation between the Mean and the Standard Deviation of a Response Time Distribution

Science.gov (United States)

Wagenmakers, Eric-Jan; Brown, Scott

2007-01-01

Although it is generally accepted that the spread of a response time (RT) distribution increases with the mean, the precise nature of this relation remains relatively unexplored. The authors show that in several descriptive RT distributions, the standard deviation increases linearly with the mean. Results from a wide range of tasks from different…

Joint Testlet Cognitive Diagnosis Modeling for Paired Local Item Dependence in Response Times and Response Accuracy

Directory of Open Access Journals (Sweden)

Peida Zhan

2018-04-01

Full Text Available In joint models for item response times (RTs and response accuracy (RA, local item dependence is composed of local RA dependence and local RT dependence. The two components are usually caused by the same common stimulus and emerge as pairs. Thus, the violation of local item independence in the joint models is called paired local item dependence. To address the issue of paired local item dependence while applying the joint cognitive diagnosis models (CDMs, this study proposed a joint testlet cognitive diagnosis modeling approach. The proposed approach is an extension of Zhan et al. (2017 and it incorporates two types of random testlet effect parameters (one for RA and the other for RTs to account for paired local item dependence. The model parameters were estimated using the full Bayesian Markov chain Monte Carlo (MCMC method. The 2015 PISA computer-based mathematics data were analyzed to demonstrate the application of the proposed model. Further, a brief simulation study was conducted to demonstrate the acceptable parameter recovery and the consequence of ignoring paired local item dependence.

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.

Experimental study of linear and nonlinear regimes of density-driven instabilities induced by CO2 dissolution in water

International Nuclear Information System (INIS)

Outeda, R.; D'Onofrio, A.; El Hasi, C.; Zalts, A.

2014-01-01

Density driven instabilities produced by CO 2 (gas) dissolution in water containing a color indicator were studied in a Hele Shaw cell. The images were analyzed and instability patterns were characterized by mixing zone temporal evolution, dispersion curves, and the growth rate for different CO 2 pressures and different color indicator concentrations. The results obtained from an exhaustive analysis of experimental data show that this system has a different behaviour in the linear regime of the instabilities (when the growth rate has a linear dependence with time), from the nonlinear regime at longer times. At short times using a color indicator to see the evolution of the pattern, the images show that the effects of both the color indicator and CO 2 pressure are of the same order of magnitude: The growth rates are similar and the wave numbers are in the same range (0–30 cm −1 ) when the system is unstable. Although in the linear regime the dynamics is affected similarly by the presence of the indicator and CO 2 pressure, in the nonlinear regime, the influence of the latter is clearly more pronounced than the effects of the color indicator

Simulation of resonance hyper-Rayleigh scattering of molecules and metal clusters using a time-dependent density functional theory approach.

Science.gov (United States)

Hu, Zhongwei; Autschbach, Jochen; Jensen, Lasse

2014-09-28

Resonance hyper-Rayleigh scattering (HRS) of molecules and metal clusters have been simulated based on a time-dependent density functional theory approach. The resonance first-order hyperpolarizability (β) is obtained by implementing damped quadratic response theory using the (2n + 1) rule. To test this implementation, the prototypical dipolar molecule para-nitroaniline (p-NA) and the octupolar molecule crystal violet are used as benchmark systems. Moreover, small silver clusters Ag 8 and Ag 20 are tested with a focus on determining the two-photon resonant enhancement arising from the strong metal transition. Our results show that, on a per atom basis, the small silver clusters possess two-photon enhanced HRS comparable to that of larger nanoparticles. This finding indicates the potential interest of using small metal clusters for designing new nonlinear optical materials.

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)

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

Linear response in the nonequilibrium zero range process

International Nuclear Information System (INIS)

Maes, Christian; Salazar, Alberto

2014-01-01

We explore a number of explicit response formulæ around the boundary driven zero range process to changes in the exit and entrance rates. In such a nonequilibrium regime kinetic (and not only thermodynamic) aspects make a difference in the response. Apart from a number of formal approaches, we illustrate a general decomposition of the linear response into entropic and frenetic contributions, the latter being realized from changes in the dynamical activity at the boundaries. In particular in this way one obtains nonlinear modifications to the Green–Kubo relation. We end by bringing some general remarks about the situation where that nonequilibrium response remains given by the (equilibrium) Kubo formula such as for the density profile in the boundary driven Lorentz gas

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

The sense of balance in humans: Structural features of otoconia and their response to linear acceleration.

Directory of Open Access Journals (Sweden)

Rüdiger Kniep

Full Text Available We explored the functional role of individual otoconia within the otolith system of mammalians responsible for the detection of linear accelerations and head tilts in relation to the gravity vector. Details of the inner structure and the shape of intact human and artificial otoconia were studied using environmental scanning electron microscopy (ESEM, including decalcification by ethylenediaminetetraacetic acid (EDTA to discriminate local calcium carbonate density. Considerable differences between the rhombohedral faces of human and artificial otoconia already indicate that the inner architecture of otoconia is not consistent with the point group -3m. This is clearly confirmed by decalcified otoconia specimen which are characterized by a non-centrosymmetric volume distribution of the compact 3+3 branches. This structural evidence for asymmetric mass distribution was further supported by light microscopy in combination with a high speed camera showing the movement of single otoconia specimen (artificial specimen under gravitational influence within a viscous medium (artificial endolymph. Moreover, the response of otoconia to linear acceleration forces was investigated by particle dynamics simulations. Both, time-resolved microscopy and computer simulations of otoconia acceleration show that the dislocation of otoconia include significant rotational movement stemming from density asymmetry. Based on these findings, we suggest an otolith membrane expansion/stiffening mechanism for enhanced response to linear acceleration transmitted to the vestibular hair cells.

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.

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.

Superradiance Effects in the Linear and Nonlinear Optical Response of Quantum Dot Molecules

Science.gov (United States)

Sitek, A.; Machnikowski, P.

2008-11-01

We calculate the linear optical response from a single quantum dot molecule and the nonlinear, four-wave-mixing response from an inhomogeneously broadened ensemble of such molecules. We show that both optical signals are affected by the coupling-dependent superradiance effect and by optical interference between the two polarizations. As a result, the linear and nonlinear responses are not identical.

Rhythmic Density Affects Listeners' Emotional Response to Microtiming

Directory of Open Access Journals (Sweden)

Olivier Senn

2017-10-01

– Study A investigates the effect of fixed time displacements within and between the parts played by different musicians. Listeners (n = 160 reacted negatively to irregularities within the drum track, but the mutual displacement of bass vs. drums did not have an effect.– Study B develops three metrics to calculate the average microtiming magnitude in a musical excerpt. The experiment showed that listeners' (n = 160 emotional responses to expert performance microtiming aligned with each other across styles, when microtiming magnitude was adjusted for rhythmic density. This indicates that rhythmic density is a unifying moderator for listeners' emotional response to microtiming in swing and funk.– Study C used the data from both experiments in order to compare the effect of fixed microtiming displacements (from Study A with scaled versions of the originally performed microtiming patterns (from Study B. It showed that fixed snare drum displacements irritated expert listeners more than the more flexible deviations occurring in the original performances. This provides some evidence that listeners' emotional response to microtiming deviations not only depends on the magnitude of the deviations, but also on the kind and origin of the microtiming patterns (fixed lab displacements vs. flexible performance microtiming.

A single-electron picture based on the multiconfiguration time-dependent Hartree-Fock method: application to the anisotropic ionization and subsequent high-harmonic generation of the CO molecule

Science.gov (United States)

Ohmura, S.; Kato, T.; Oyamada, T.; Koseki, S.; Ohmura, H.; Kono, H.

2018-02-01

The mechanisms of anisotropic near-IR tunnel ionization and high-order harmonic generation (HHG) in a CO molecule are theoretically investigated by using the multiconfiguration time-dependent Hartree-Fock (MCTDHF) method developed for the simulation of multielectron dynamics of molecules. The multielectron dynamics obtained by numerically solving the equations of motion (EOMs) in the MCTDHF method is converted to a single orbital picture in the natural orbital representation where the first-order reduced density matrix is diagonalized. The ionization through each natural orbital is examined and the process of HHG is classified into different optical paths designated by a combinations of initial, intermediate and final natural orbitals. The EOMs for natural spin-orbitals are also derived within the framework of the MCTDHF, which maintains the first-order reduced density matrix to be a diagonal one throughout the time propagation of a many-electron wave function. The orbital dependent, time-dependent effective potentials that govern the dynamics of respective time-dependent natural orbitals are deduced from the derived EOMs, of which the temporal variation can be used to interpret the motion of the electron density associated with each natural spin-orbital. The roles of the orbital shape, multiorbital ionization, linear Stark effect and multielectron interaction in the ionization and HHG of a CO molecule are revealed by the effective potentials obtained. When the laser electric field points to the nucleus O from C, tunnel ionization from the C atom side is enhanced; a hump structure originating from multielectron interaction is then formed on the top of the field-induced distorted barrier of the HOMO effective potential. This hump formation, responsible for the directional anisotropy of tunnel ionization, restrains the influence of the linear Stark effect on the energy shifts of bound states.

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.

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

A nanolens-type enhancement in the linear and second harmonic response of a metallic dimer

International Nuclear Information System (INIS)

Pustovit, Vitaliy; Biswas, Sushmita; Vaia, Richard; Urbas, Augustine

2014-01-01

In this paper we explore the linear and second-order nonlinear response of gold nanoparticle pairs (dimers). Despite that even-order nonlinear processes are forbidden in bulk centrosymmetric media like metals, second order nonlinear response exhibits a high degree of sensitivity for spherical nanoparticles where inversion symmetry is broken at the surface. Recent experiments demonstrate significant dependence of linear response and second-harmonic surface nonlinear response arising from the local fundamental field distribution in a dimer configuration. Our calculations are carried out taking into account high order multipolar interactions between metal nanoparticles, and demonstrate that linear and nonlinear optical responses of the dimer exhibit periodic behavior dependent on the separation distance between nanoparticles. This response increases for dimers with a large difference between particle sizes. (paper)

Mapping axonal density and average diameter using non-monotonic time-dependent gradient-echo MRI

DEFF Research Database (Denmark)

Nunes, Daniel; Cruz, Tomás L; Jespersen, Sune N

2017-01-01

available in the clinic, or extremely long acquisition schemes to extract information from parameter-intensive models. In this study, we suggest that simple and time-efficient multi-gradient-echo (MGE) MRI can be used to extract the axon density from susceptibility-driven non-monotonic decay in the time...... the quantitative results are compared against ground-truth histology, they seem to reflect the axonal fraction (though with a bias, as evident from Bland-Altman analysis). As well, the extra-axonal fraction can be estimated. The results suggest that our model is oversimplified, yet at the same time evidencing......-dependent signal. We show, both theoretically and with simulations, that a non-monotonic signal decay will occur for multi-compartmental microstructures – such as axons and extra-axonal spaces, which we here used in a simple model for the microstructure – and that, for axons parallel to the main magnetic field...

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.

Simulating time-dependent energy transfer between crossed laser beams in an expanding plasma

International Nuclear Information System (INIS)

Hittinger, J.A.F.; Dorr, M.R.; Berger, R.L.; Williams, E.A.

2005-01-01

A coupled mode system is derived to investigate a three-wave parametric instability leading to energy transfer between co-propagating laser beams crossing in a plasma flow. The model includes beams of finite width refracting in a prescribed transverse plasma flow with spatial and temporal gradients in velocity and density. The resulting paraxial light equations are discretized spatially with a Crank-Nicholson-type scheme, and these algebraic constraints are nonlinearly coupled with ordinary differential equations in time that describe the ion acoustic response. The entire nonlinear differential-algebraic system is solved using an adaptive, backward-differencing method coupled with Newton's method. A numerical study is conducted in two dimensions that compares the intensity gain of the fully time-dependent coupled mode system with the gain computed under the further assumption of a strongly damped ion acoustic response. The results demonstrate a time-dependent gain suppression when the beam diameter is commensurate with the velocity gradient scale length. The gain suppression is shown to depend on time-dependent beam refraction and is interpreted as a time-dependent frequency shift

Modeling time-dependent corrosion fatigue crack propagation in 7000 series aluminum alloys

Science.gov (United States)

Mason, Mark E.; Gangloff, Richard P.

1994-01-01

Stress corrosion cracking and corrosion fatigue experiments were conducted with the susceptible S-L orientation of AA7075-T651, immersed in acidified and inhibited NaCl solution, to provide a basis for incorporating environmental effects into fatigue crack propagation life prediction codes such as NASA FLAGRO. This environment enhances da/dN by five to ten-fold compared to fatigue in moist air. Time-based crack growth rates from quasi-static load experiments are an order of magnitude too small for accurate linear superposition prediction of da/dN for loading frequencies above 0.001 Hz. Alternate methods of establishing da/dt, based on rising-load or ripple-load-enhanced crack tip strain rate, do not increase da/dt and do not improve linear superposition. Corrosion fatigue is characterized by two regimes of frequency dependence; da/dN is proportional to f(exp -1) below 0.001 Hz and to F(exp 0) to F(exp -0.1) for higher frequencies. Da/dN increases mildly both with increasing hold-time at K(sub max) and with increasing rise-time for a range of loading waveforms. The mild time-dependence is due to cycle-time-dependent corrosion fatigue growth. This behavior is identical for S-L nd L-T crack orientations. The frequency response of environmental fatigue in several 7000 series alloys is variable and depends on undefined compositional or microstructural variables. Speculative explanations are based on the effect of Mg on occluded crack chemistry and embritting hydrogen uptake, or on variable hydrogen diffusion in the crack tip process zone. Cracking in the 7075/NaCl system is adequately described for life prediction by linear superposition for prolonged load-cycle periods, and by a time-dependent upper bound relationship between da/dN and delta K for moderate loading times.

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.

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.

Density-dependent benefits in ant-hemipteran mutualism? The case of the ghost ant Tapinoma melanocephalum (Hymenoptera: Formicidae and the invasive mealybug Phenacoccus solenopsis (Hemiptera: Pseudococcidae.

Directory of Open Access Journals (Sweden)

Aiming Zhou

Full Text Available Although density-dependent benefits to hemipterans from ant tending have been measured many times, few studies have focused on integrated effects such as interactions between ant tending, natural enemy density, and hemipteran density. In this study, we tested whether the invasive mealybug Phenacoccus solenopsis is affected by tending by ghost ants (Tapinoma melanocephalum, the presence of parasitoids, mealybug density, parasitoid density and interactions among these factors. Our results showed that mealybug colony growth rate and percentage parasitism were significantly affected by ant tending, parasitoid presence, and initial mealybug density separately. However, there were no interactions among the independent factors. There were also no significant interactions between ant tending and parasitoid density on either mealybug colony growth rate or percentage parasitism. Mealybug colony growth rate showed a negative linear relationship with initial mealybug density but a positive linear relationship with the level of ant tending. These results suggest that benefits to mealybugs are density-independent and are affected by ant tending level.

Quantum Kramers model: Corrections to the linear response theory for continuous bath spectrum

Science.gov (United States)

Rips, Ilya

2017-01-01

Decay of the metastable state is analyzed within the quantum Kramers model in the weak-to-intermediate dissipation regime. The decay kinetics in this regime is determined by energy exchange between the unstable mode and the stable modes of thermal bath. In our previous paper [Phys. Rev. A 42, 4427 (1990), 10.1103/PhysRevA.42.4427], Grabert's perturbative approach to well dynamics in the case of the discrete bath [Phys. Rev. Lett. 61, 1683 (1988), 10.1103/PhysRevLett.61.1683] has been extended to account for the second order terms in the classical equations of motion (EOM) for the stable modes. Account of the secular terms reduces EOM for the stable modes to those of the forced oscillator with the time-dependent frequency (TDF oscillator). Analytic expression for the characteristic function of energy loss of the unstable mode has been derived in terms of the generating function of the transition probabilities for the quantum forced TDF oscillator. In this paper, the approach is further developed and applied to the case of the continuous frequency spectrum of the bath. The spectral density functions of the bath of stable modes are expressed in terms of the dissipative properties (the friction function) of the original bath. They simplify considerably for the one-dimensional systems, when the density of phonon states is constant. Explicit expressions for the fourth order corrections to the linear response theory result for the characteristic function of the energy loss and its cumulants are obtained for the particular case of the cubic potential with Ohmic (Markovian) dissipation. The range of validity of the perturbative approach in this case is determined (γ /ωbrate for the quantum and for the classical Kramers models. Results for the classical escape rate are in very good agreement with the numerical simulations for high barriers. The results can serve as an additional proof of the robustness and accuracy of the linear response theory.

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.

Excited electronic states of MnO{sub 4}{sup −}: Challenges for wavefunction and density functional response theories

Energy Technology Data Exchange (ETDEWEB)

Almeida, Nuno M.S.; McKinlay, Russell G.; Paterson, Martin J., E-mail: m.j.paterson@hw.ac.uk

2015-01-13

Highlights: • Linear response coupled cluster hierarchy CCS, CC2, CCSD, CC3 applied to lowest excited states of MnO{sub 4}{sup −}. • Unphysical results obtained for approximate CCn methods. • Failure traced to very large singles amplitudes. • HF and RASSCF calculations on ground state show strong correlations give very poor HF single particle picture. • TD-CAM-B3LYP describes LMCT states with reasonable accuracy. - Abstract: The lowest excited electronic states of the permanganate ion MnO{sub 4}{sup −} are calculated using a hierarchy of coupled cluster response approaches, as well as time-dependent density functional theory. It is shown that while full linear response coupled cluster with singles and doubles (or higher) performs well, that permanganate represents a stern test for approximate coupled cluster response models, and that problems can be traced to very large orbital relaxation effects. TD-DFT is reasonably robust although errors around 0.6 eV are still observed. In order to further investigate the strong correlations prevalent in the electronic ground state large-scale RASSCF calculations were also performed. Again very large orbital relaxation in the correlated wavefunction is observed. Although the system can qualitatively be described by a single configuration, multi-reference diagnostic values show that care must be taken in this and similar metal complexes.

Plasma density control in real-time on the COMPASS tokamak

Energy Technology Data Exchange (ETDEWEB)

Janky, F., E-mail: filip.janky.work@gmail.com [Institute of Plasma Physics AS CR, v.v.i., Association EURATOM/IPP.CR, Za Slovankou 3, 182 00 Praha 8 (Czech Republic); Department of Surface and Plasma Science, Faculty of Mathematics and Physics, Charles University in Prague, V Holešovičkách 2, 180 00 Praha 8 (Czech Republic); Hron, M. [Institute of Plasma Physics AS CR, v.v.i., Association EURATOM/IPP.CR, Za Slovankou 3, 182 00 Praha 8 (Czech Republic); Havlicek, J. [Institute of Plasma Physics AS CR, v.v.i., Association EURATOM/IPP.CR, Za Slovankou 3, 182 00 Praha 8 (Czech Republic); Department of Surface and Plasma Science, Faculty of Mathematics and Physics, Charles University in Prague, V Holešovičkách 2, 180 00 Praha 8 (Czech Republic); Varavin, M.; Zacek, F.; Seidl, J.; Panek, R. [Institute of Plasma Physics AS CR, v.v.i., Association EURATOM/IPP.CR, Za Slovankou 3, 182 00 Praha 8 (Czech Republic)

2015-10-15

Highlights: • We fitted length of the chord of the interferometry crossing plasma in the different plasma scenarios. • We add correction to the actual length of the chord of the interferometry according to plasma shape and position in real-time code. • We used this correction to control plasma density in real-time. - Abstract: The electron density on COMPASS is measured using 2 mm microwave interferometer. Interferometer signal is used as an input for the feedback control loop, running under the MARTe real-time framework. Two different threads are used to calculate (fast 50 μs thread) and to control (slow 500 μs thread) the electron density. The interferometer measures a line averaged density along a measurement chord. This paper describes an approach to control the line-averaged electron density in a real-time loop, using a correction to the real plasma shape, the plasma position, and non-linear effects of the electron density measurement at high densities. Newly developed real-time electron density control give COMPASS the chance to control the electron density more accurately which is essential for parametric scans for diagnosticians, for physics experiments and also for achieving plasma scenarios with H-mode.

Time-dependent changes in rat lymphocyte activity in response to isolation

International Nuclear Information System (INIS)

Jessop, J.J.; Bayer, B.M.

1986-01-01

The authors have found that isolation of rats, previously adapted to group-housing conditions, resulted in time-dependent changes in mitogenic and cytolytic responses of lymphocytes. A depression (40-60%) of the uptake of 3 H-thymidine by splenic and blood lymphocytes stimulated with either phytohemagglutinin (PHA) or lipopolysaccharide (LPS) was observed during the first 48 hours after transfer of the animals to individual cages. Within 4 days the mitogenic response increased and was comparable to that of animals which had been continuously group-housed. The response continued to increase and by 10 days was enhanced by 2 to 4 fold and remained elevated for at least 8 weeks. Similar changes in activity were observed with both splenic and blood lymphocytes, however, thymic lymphocytes taken from isolated animals demonstrated no change in reactivity to PHA. As with mitogenic responses, the cytolytic activity of splenic lymphocytes was also depressed during the initial days of isolation and as isolation continued, the activity returned to normal and was significantly enhanced (80%) within 5 weeks. These data show that changes in lymphocyte activity are dependent on the duration of exposure to isolated housing conditions and may be a part of the acute, adaptive and chronic phases of the response of rats to the stress of isolation

THE EFFECT OF DIAMETER ON THE MECHANICAL-PROPERTIES OF AMORPHOUS-CARBON FIBERS FROM LINEAR LOW-DENSITY POLYETHYLENE

NARCIS (Netherlands)

PENNING, JP; LAGCHER, R; PENNINGS, AJ

The mechanical properties of amorphous carbon fibers, derived from linear low density polyethylene strongly depend on the fibre diameter, which may be attributed to the presence of a skin/core structure in these fibres. High strength carbon fibres could thus be prepared by using thin precursor

Fluctuations of two-time quantities and non-linear response functions

International Nuclear Information System (INIS)

Corberi, F; Lippiello, E; Sarracino, A; Zannetti, M

2010-01-01

We study the fluctuations of the autocorrelation and autoresponse functions and, in particular, their variances and covariance. In a first general part of the paper, we show the equivalence of the variance of the response function to the second-order susceptibility of a composite operator, and we derive an equilibrium fluctuation-dissipation theorem beyond linear order, relating it to the other variances. In a second part of the paper we apply the formalism in the study of non-disordered ferromagnets, in equilibrium or in the coarsening kinetics following a critical or sub-critical quench. We show numerically that the variances and the non-linear susceptibility obey scaling with respect to the coherence length ξ in equilibrium, and with respect to the growing length L(t) after a quench, similar to what is known for the autocorrelation and the autoresponse functions

Time-dependent cell disintegration kinetics in lung tumors after irradiation

International Nuclear Information System (INIS)

Chvetsov, Alexei V; Palta, Jatinder J; Nagata, Yasushi

2008-01-01

We study the time-dependent disintegration kinetics of tumor cells that did not survive radiotherapy treatment. To evaluate the cell disintegration rate after irradiation, we studied the volume changes of solitary lung tumors after stereotactic radiotherapy. The analysis is performed using two approximations: (1) tumor volume is a linear function of the total cell number in the tumor and (2) the cell disintegration rate is governed by the exponential decay with constant risk, which is defined by the initial cell number and a half-life T 1/2 . The half-life T 1/2 is determined using the least-squares fit to the clinical data on lung tumor size variation with time after stereotactic radiotherapy. We show that the tumor volume variation after stereotactic radiotherapy of solitary lung tumors can be approximated by an exponential function. A small constant component in the volume variation does not change with time; however, this component may be the residual irregular density due to radiation fibrosis and was, therefore, subtracted from the total volume variation in our computations. Using computerized fitting of the exponent function to the clinical data for selected patients, we have determined that the average half-life T 1/2 of cell disintegration is 28.2 days for squamous cell carcinoma and 72.4 days for adenocarcinoma. This model is needed for simulating the tumor volume variation during radiotherapy, which may be important for time-dependent treatment planning of proton therapy that is sensitive to density variations

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...

Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations

OpenAIRE

Kuisma, Mikael; Sakko, Arto; Rossi, Tuomas P.; Larsen, Ask H.; Enkovaara, Jussi; Lehtovaara, Lauri; Rantala, Tapio T.

2015-01-01

We observe using ab initio methods that localized surface plasmon resonances in icosahedral silver nanoparticles enter the asymptotic region already between diameters of 1 and 2 nm, converging close to the classical quasistatic limit around 3.4 eV. We base the observation on time-dependent density-functional theory simulations of the icosahedral silver clusters Ag$_{55}$ (1.06 nm), Ag$_{147}$ (1.60 nm), Ag$_{309}$ (2.14 nm), and Ag$_{561}$ (2.68 nm). The simulation method combines the adiabat...

Van der Waals potentials between metal clusters and helium atoms obtained with density functional theory and linear response methods

International Nuclear Information System (INIS)

Liebrecht, M.

2014-01-01

The importance of van der Waals interactions in many diverse research fields such as, e. g., polymer science, nano--materials, structural biology, surface science and condensed matter physics created a high demand for efficient and accurate methods that can describe van der Waals interactions from first principles. These methods should be able to deal with large and complex systems to predict functions and properties of materials that are technologically and biologically relevant. Van der Waals interactions arise due to quantum mechanical correlation effects and finding appropriate models an numerical techniques to describe this type of interaction is still an ongoing challenge in electronic structure and condensed matter theory. This thesis introduces a new variational approach to obtain intermolecular interaction potentials between clusters and helium atoms by means of density functional theory and linear response methods. It scales almost linearly with the number of electrons and can therefore be applied to much larger systems than standard quantum chemistry techniques. The main focus of this work is the development of an ab-initio method to account for London dispersion forces, which are purely attractive and dominate the interaction of non--polar atoms and molecules at large distances. (author) [de

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

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.

Electronic and Optical Properties of Small Hydrogenated Silicon Quantum Dots Using Time-Dependent Density Functional Theory

Directory of Open Access Journals (Sweden)

Muhammad Mus-’ab Anas

2015-01-01

Full Text Available This paper presents a systematic study of the absorption spectrum of various sizes of small hydrogenated silicon quantum dots of quasi-spherical symmetry using the time-dependent density functional theory (TDDFT. In this study, real-time and real-space implementation of TDDFT involving full propagation of the time-dependent Kohn-Sham equations were used. The experimental results for SiH4 and Si5H12 showed good agreement with other earlier calculations and experimental data. Then these calculations were extended to study larger hydrogenated silicon quantum dots with diameter up to 1.6 nm. It was found that, for small quantum dots, the absorption spectrum is atomic-like while, for relatively larger (1.6 nm structure, it shows bulk-like behavior with continuous plateau with noticeable peak. This paper also studied the absorption coefficient of silicon quantum dots as a function of their size. Precisely, the dependence of dot size on the absorption threshold is elucidated. It was found that the silicon quantum dots exhibit direct transition of electron from HOMO to LUMO states; hence this theoretical contribution can be very valuable in discerning the microscopic processes for the future realization of optoelectronic devices.

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.

Time-dependent Gross-Pitaevskii equation for composite bosons as the strong-coupling limit of the fermionic broken-symmetry random-phase approximation

International Nuclear Information System (INIS)

Strinati, G.C.; Pieri, P.

2004-01-01

The linear response to a space- and time-dependent external disturbance of a system of dilute condensed composite bosons at zero temperature, as obtained from the linearized version of the time-dependent Gross-Pitaevskii equation, is shown to result also from the strong-coupling limit of the time-dependent BCS (or broken-symmetry random-phase) approximation for the constituent fermions subject to the same external disturbance. In this way, it is possible to connect excited-state properties of the bosonic and fermionic systems by placing the Gross-Pitaevskii equation in perspective with the corresponding fermionic approximations

Size-dependent oscillator strength and quantum efficiency of CdSe quantum dots controlled via the local density of states

DEFF Research Database (Denmark)

Leistikow, M.D.; Johansen, Jeppe; Kettelarij, A.J.

2009-01-01

We study experimentally time-resolved emission of colloidal CdSe quantum dots in an environment with a controlled local density of states LDOS. The decay rate is measured versus frequency and as a function of distance to a mirror. We observe a linear relation between the decay rate and the LDOS, ...... with the measured radiative rates. Our results are relevant for applications of CdSe quantum dots in spontaneous emission control and cavity quantum electrodynamics.......We study experimentally time-resolved emission of colloidal CdSe quantum dots in an environment with a controlled local density of states LDOS. The decay rate is measured versus frequency and as a function of distance to a mirror. We observe a linear relation between the decay rate and the LDOS......, allowing us to determine the size-dependent quantum efficiency and oscillator strength. We find that the quantum efficiency decreases with increasing emission energy mostly due to an increase in nonradiative decay. We manage to obtain the oscillator strength of the important class of CdSe quantum dots...

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

Energy Technology Data Exchange (ETDEWEB)

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

2014-12-14

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

Support for the existence of invertible maps between electronic densities and non-analytic 1-body external potentials in non-relativistic time-dependent quantum mechanics

Science.gov (United States)

Mosquera, Martín A.

2017-10-01

Provided the initial state, the Runge-Gross theorem establishes that the time-dependent (TD) external potential of a system of non-relativistic electrons determines uniquely their TD electronic density, and vice versa (up to a constant in the potential). This theorem requires the TD external potential and density to be Taylor-expandable around the initial time of the propagation. This paper presents an extension without this restriction. Given the initial state of the system and evolution of the density due to some TD scalar potential, we show that a perturbative (not necessarily weak) TD potential that induces a non-zero divergence of the external force-density, inside a small spatial subset and immediately after the initial propagation time, will cause a change in the density within that subset, implying that the TD potential uniquely determines the TD density. In this proof, we assume unitary evolution of wavefunctions and first-order differentiability (which does not imply analyticity) in time of the internal and external force-densities, electronic density, current density, and their spatial derivatives over the small spatial subset and short time interval.

Linear response at the 4-component relativistic level

DEFF Research Database (Denmark)

Saue, T.; Jensen, Hans Jørgen Aagaard

2003-01-01

The theory, implementation, and application of linear response at the 4-component relativistic closed-shell Hartree-Fock level based on the concept of quasienergy and time averaging are reported. As such, an efficient AO-driven algorithm is obtained by assigning specific Hermiticity and time...

PERFORMANCE OPTIMIZATION OF LINEAR INDUCTION MOTOR BY EDDY CURRENT AND FLUX DENSITY DISTRIBUTION ANALYSIS

Directory of Open Access Journals (Sweden)

M. S. MANNA

2011-12-01

Full Text Available The development of electromagnetic devices as machines, transformers, heating devices confronts the engineers with several problems. For the design of an optimized geometry and the prediction of the operational behaviour an accurate knowledge of the dependencies of the field quantities inside the magnetic circuits is necessary. This paper provides the eddy current and core flux density distribution analysis in linear induction motor. Magnetic flux in the air gap of the Linear Induction Motor (LIM is reduced to various losses such as end effects, fringes, effect, skin effects etc. The finite element based software package COMSOL Multiphysics Inc. USA is used to get the reliable and accurate computational results for optimization the performance of Linear Induction Motor (LIM. The geometrical characteristics of LIM are varied to find the optimal point of thrust and minimum flux leakage during static and dynamic conditions.

Experimental study of linear and nonlinear regimes of density-driven instabilities induced by CO{sub 2} dissolution in water

Energy Technology Data Exchange (ETDEWEB)

Outeda, R.; D' Onofrio, A. [Grupo de Medios Porosos, Facultad de Ingeniería, Universidad de Buenos Aires, Paseo Colón 850, C1063ACV Buenos Aires (Argentina); El Hasi, C.; Zalts, A. [Instituto de Ciencias, Universidad Nacional General Sarmiento, J. M. Gutiérrez 1150, B1613GSX, Los Polvorines, Provincia de Buenos Aires (Argentina)

2014-03-15

Density driven instabilities produced by CO{sub 2} (gas) dissolution in water containing a color indicator were studied in a Hele Shaw cell. The images were analyzed and instability patterns were characterized by mixing zone temporal evolution, dispersion curves, and the growth rate for different CO{sub 2} pressures and different color indicator concentrations. The results obtained from an exhaustive analysis of experimental data show that this system has a different behaviour in the linear regime of the instabilities (when the growth rate has a linear dependence with time), from the nonlinear regime at longer times. At short times using a color indicator to see the evolution of the pattern, the images show that the effects of both the color indicator and CO{sub 2} pressure are of the same order of magnitude: The growth rates are similar and the wave numbers are in the same range (0–30 cm{sup −1}) when the system is unstable. Although in the linear regime the dynamics is affected similarly by the presence of the indicator and CO{sub 2} pressure, in the nonlinear regime, the influence of the latter is clearly more pronounced than the effects of the color indicator.

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.

Analytical solution for beam with time-dependent boundary conditions versus response spectrum

International Nuclear Information System (INIS)

Gou, P.F.; Panahi, K.K.

2001-01-01

This paper studies the responses of a uniform simple beam for which the supports are subjected to time-dependent conditions. Analytical solution in terms of series was presented for two cases: (1) Two supports of a simple beam are subjected to a harmonic motion, and (2) One of the two supports is stationary while the other is subjected to a harmonic motion. The results of the analytical solution were investigated and compared with the results of conventional response spectrum method using the beam finite element model. One of the applications of the results presented in this paper can be used to assess the adequacy and accuracy of the engineering approaches such as response spectra methods. It has been found that, when the excitation frequency equals the fundamental frequency of the beam, the results from response spectrum method are in good agreement with the exact calculation. The effects of initial conditions on the responses are also examined. It seems that the non-zero initial velocity has pronounced effects on the displacement time histories but it has no effect on the maximum accelerations. (author)

A two warehouse deterministic inventory model for deteriorating items with a linear trend in time dependent demand over finite time horizon by Elitist Real-Coded Genetic Algorithm

Directory of Open Access Journals (Sweden)

A.K. Bhunia

2013-04-01

Full Text Available This paper deals with a deterministic inventory model developed for deteriorating items having two separate storage facilities (owned and rented warehouses due to limited capacity of the existing storage (owned warehouse with linear time dependent demand (increasing over a fixed finite time horizon. The model is formulated with infinite replenishment and the successive replenishment cycle lengths are in arithmetic progression. Partially backlogged shortages are allowed. The stocks of rented warehouse (RW are transported to the owned warehouse (OW in continuous release pattern. For this purpose, the model is formulated as a constrained non-linear mixed integer programming problem. For solving the problem, an advanced genetic algorithm (GA has been developed. This advanced GA is based on ranking selection, elitism, whole arithmetic crossover and non-uniform mutation dependent on the age of the population. Our objective is to determine the optimal replenishment number, lot-size of two-warehouses (OW and RW by maximizing the profit function. The model is illustrated with four numerical examples and sensitivity analyses of the optimal solution are performed with respect to different parameters.

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.)

Matrix model and time-like linear dila ton matter

International Nuclear Information System (INIS)

Takayanagi, Tadashi

2004-01-01

We consider a matrix model description of the 2d string theory whose matter part is given by a time-like linear dilaton CFT. This is equivalent to the c=1 matrix model with a deformed, but very simple Fermi surface. Indeed, after a Lorentz transformation, the corresponding 2d spacetime is a conventional linear dila ton background with a time-dependent tachyon field. We show that the tree level scattering amplitudes in the matrix model perfectly agree with those computed in the world-sheet theory. The classical trajectories of fermions correspond to the decaying D-boranes in the time-like linear dilaton CFT. We also discuss the ground ring structure. Furthermore, we study the properties of the time-like Liouville theory by applying this matrix model description. We find that its ground ring structure is very similar to that of the minimal string. (author)

Controlling of merging electric field and IMF magnitude on storm-time changes in thermospheric mass density

Directory of Open Access Journals (Sweden)

Y. L. Zhou

2013-01-01

Full Text Available The controls of merging electrical field, Em, and IMF (interplanetary magnetic field magnitude, B, on the storm-time changes in upper thermospheric mass density are statistically investigated using GRACE accelerometer observations and the OMNI data of solar wind and IMF for 35 great storms during 2002–2006. It reveals the following: (1 The correlation coefficients between the air mass density changes and the parameters of Em and B are generally larger at lower latitudes than at higher latitudes, and larger in noon and midnight sectors than in dawn and dusk. (2 The most likely delay time (MLDT of mass density changes in respect to Em is about 1.5 h (4.5 h at high (low latitudes, having no distinct local time dependence, while it is 6 h at middle latitudes in all the local time sectors except for noon, which is longer than at low latitudes. A similar fact of longer delay time at mid-latitude is also seen for B. The MLDTs for B at various latitudes are all local time dependent distinctly with shorter delay time in noon/midnight sector and larger in dawn/dusk. Despite of widely spread of the delay time, IMF B exhibits still larger correlation coefficients with mass density changes among the interplanetary parameters. (3 The linear control factor of B on the density changes increases for large B, in contrast to somewhat saturation trend for larger Em. (4 The influence of B and Em on the mass densities shows different behavior for different types of storms. The influence intensity of Em is much stronger for CIR-driven than for CME-driven storm, while it is not so distinct for B. On the local time asymmetry of the influence, both Em and B have largest influence at noon sector for CME-driven storms, while an obviously larger intensification of the influence is found in dawn/dusk sector during CIR storms, especially for parameter Em.

Time-dependent dynamical behavior of surface tension on rotating fluids under microgravity environment

Science.gov (United States)

Hung, R. J.; Tsao, Y. D.; Hong, B. B.; Leslie, F. W.

1988-01-01

Time dependent evolutions of the profile of free surface (bubble shapes) for a cylindrical container partially filled with a Newtonian fluid of constant density, rotating about its axis of symmetry, have been studied. Numerical computations of the dynamics of bubble shapes have been carried out with the following situations: (1) linear functions of spin-up and spin-down in low and microgravity environments, (2) step functions of spin-up and spin-down in a low gravity environment, and (3) sinusoidal function oscillation of gravity environment in high and low rotating cylinder speeds.

Time-dependent cell disintegration kinetics in lung tumors after irradiation

Energy Technology Data Exchange (ETDEWEB)

Chvetsov, Alexei V; Palta, Jatinder J [Department of Radiation Oncology, University of Florida, Gainesville, FL (United States); Nagata, Yasushi [Department of Therapeutic Radiology and Oncology, Kyoto University, Kyoto (Japan)], E-mail: chvetsov@ufl.edu

2008-05-07

We study the time-dependent disintegration kinetics of tumor cells that did not survive radiotherapy treatment. To evaluate the cell disintegration rate after irradiation, we studied the volume changes of solitary lung tumors after stereotactic radiotherapy. The analysis is performed using two approximations: (1) tumor volume is a linear function of the total cell number in the tumor and (2) the cell disintegration rate is governed by the exponential decay with constant risk, which is defined by the initial cell number and a half-life T{sub 1/2}. The half-life T{sub 1/2} is determined using the least-squares fit to the clinical data on lung tumor size variation with time after stereotactic radiotherapy. We show that the tumor volume variation after stereotactic radiotherapy of solitary lung tumors can be approximated by an exponential function. A small constant component in the volume variation does not change with time; however, this component may be the residual irregular density due to radiation fibrosis and was, therefore, subtracted from the total volume variation in our computations. Using computerized fitting of the exponent function to the clinical data for selected patients, we have determined that the average half-life T{sub 1/2} of cell disintegration is 28.2 days for squamous cell carcinoma and 72.4 days for adenocarcinoma. This model is needed for simulating the tumor volume variation during radiotherapy, which may be important for time-dependent treatment planning of proton therapy that is sensitive to density variations.

Hydrodynamic theory for quantum plasmonics: Linear-response dynamics of the inhomogeneous electron gas

DEFF Research Database (Denmark)

Yan, Wei

2015-01-01

We investigate the hydrodynamic theory of metals, offering systematic studies of the linear-response dynamics for an inhomogeneous electron gas. We include the quantum functional terms of the Thomas-Fermi kinetic energy, the von Weizsa¨cker kinetic energy, and the exchange-correlation Coulomb...... energies under the local density approximation. The advantages, limitations, and possible improvements of the hydrodynamic theory are transparently demonstrated. The roles of various parameters in the theory are identified. We anticipate that the hydrodynamic theory can be applied to investigate the linear...... response of complex metallic nanostructures, including quantum effects, by adjusting theory parameters appropriately....

The Electromagnetic Field of Elementary Time-Dependent Toroidal Sources

International Nuclear Information System (INIS)

Afanas'ev, G.N.; Stepanovskij, Yu.P.

1994-01-01

The radiation field of toroidal-like time-dependent current configurations is investigated. Time-dependent charge-current sources are found outside which the electromagnetic strengths disappear but the potentials survive. This can be used to carry out time-dependent Aharonov-Bohm-like experiments and the information transfer. Using the Neumann-Helmholtz parametrization of the current density we present the time-dependent electromagnetic field in a form convenient for applications. 17 refs

3-D time-domain induced polarization tomography: a new approach based on a source current density formulation

Science.gov (United States)

Soueid Ahmed, A.; Revil, A.

2018-04-01

Induced polarization (IP) of porous rocks can be associated with a secondary source current density, which is proportional to both the intrinsic chargeability and the primary (applied) current density. This gives the possibility of reformulating the time domain induced polarization (TDIP) problem as a time-dependent self-potential-type problem. This new approach implies a change of strategy regarding data acquisition and inversion, allowing major time savings for both. For inverting TDIP data, we first retrieve the electrical resistivity distribution. Then, we use this electrical resistivity distribution to reconstruct the primary current density during the injection/retrieval of the (primary) current between the current electrodes A and B. The time-lapse secondary source current density distribution is determined given the primary source current density and a distribution of chargeability (forward modelling step). The inverse problem is linear between the secondary voltages (measured at all the electrodes) and the computed secondary source current density. A kernel matrix relating the secondary observed voltages data to the source current density model is computed once (using the electrical conductivity distribution), and then used throughout the inversion process. This recovered source current density model is in turn used to estimate the time-dependent chargeability (normalized voltages) in each cell of the domain of interest. Assuming a Cole-Cole model for simplicity, we can reconstruct the 3-D distributions of the relaxation time τ and the Cole-Cole exponent c by fitting the intrinsic chargeability decay curve to a Cole-Cole relaxation model for each cell. Two simple cases are studied in details to explain this new approach. In the first case, we estimate the Cole-Cole parameters as well as the source current density field from a synthetic TDIP data set. Our approach is successfully able to reveal the presence of the anomaly and to invert its Cole

Optical to ultraviolet spectra of sandwiches of benzene and transition metal atoms: Time dependent density functional theory and many-body calculations

DEFF Research Database (Denmark)

Martinez, Jose Ignacio; García Lastra, Juan Maria; Lopez, M. J.

2010-01-01

The optical spectra of sandwich clusters formed by transition metal atoms (titanium, vanadium, and chromium) intercalated between parallel benzene molecules have been studied by time-dependent density functional theory (TDDFT) and many-body perturbation theory. Sandwiches with different number...

Time-dependent 2-stream particle transport

International Nuclear Information System (INIS)

Corngold, Noel

2015-01-01

Highlights: • We consider time-dependent transport in the 2-stream or “rod” model via an attractive matrix formalism. • After reviewing some classical problems in homogeneous media we discuss transport in materials with whose density may vary. • There we achieve a significant contraction of the underlying Telegrapher’s equation. • We conclude with a discussion of stochastics, treated by the “first-order smoothing approximation.” - Abstract: We consider time-dependent transport in the 2-stream or “rod” model via an attractive matrix formalism. After reviewing some classical problems in homogeneous media we discuss transport in materials whose density may vary. There we achieve a significant contraction of the underlying Telegrapher’s equation. We conclude with a discussion of stochastics, treated by the “first-order smoothing approximation.”

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

International Nuclear Information System (INIS)

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

2015-01-01

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

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

Science.gov (United States)

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

2015-04-14

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

Some notes on time dependent Thomas Fermi approximation

International Nuclear Information System (INIS)

Holzwarth, G.

1979-01-01

The successful use of effective density-dependent potentials in static Hartree-Fock calculations for nuclear ground-state properties has led to the question whether it is possible to obtain significant further simplification by approximating also the kinetic energy part of the ground state energy by a functional of the local density alone. The great advantage of such an approach is that its complexity is independent of particle number; the size of the system enters only through parameters, Z and N. The simple 'extended Thomas Fermi' functionals are based on the assumption of a spherically symmetric local Fermi surface throughout the nucleus and they represent the 'liquid drop' part of the static total energy. Given this static formalism which is solved directly for the local density without considering individual particles one might ask for a possible dynamical extension in the same sense as TDHF is a dynamical extension of the static HF approach. The aim of such a Time Dependent Thomas Fermi (TDTF) approximation would be to determine directly the time-dependent local single-particle density from given initial conditions and the single-particle current density without following each particle on its individual orbit

Integrated Logistics Support Analysis of the International Space Station Alpha, Background and Summary of Mathematical Modeling and Failure Density Distributions Pertaining to Maintenance Time Dependent Parameters

Science.gov (United States)

Sepehry-Fard, F.; Coulthard, Maurice H.

1995-01-01

The process of predicting the values of maintenance time dependent variable parameters such as mean time between failures (MTBF) over time must be one that will not in turn introduce uncontrolled deviation in the results of the ILS analysis such as life cycle costs, spares calculation, etc. A minor deviation in the values of the maintenance time dependent variable parameters such as MTBF over time will have a significant impact on the logistics resources demands, International Space Station availability and maintenance support costs. There are two types of parameters in the logistics and maintenance world: a. Fixed; b. Variable Fixed parameters, such as cost per man hour, are relatively easy to predict and forecast. These parameters normally follow a linear path and they do not change randomly. However, the variable parameters subject to the study in this report such as MTBF do not follow a linear path and they normally fall within the distribution curves which are discussed in this publication. The very challenging task then becomes the utilization of statistical techniques to accurately forecast the future non-linear time dependent variable arisings and events with a high confidence level. This, in turn, shall translate in tremendous cost savings and improved availability all around.

Systematic study of doping dependence on linear magnetoresistance in p-PbTe

International Nuclear Information System (INIS)

Schneider, J. M.; Chitta, V. A.; Oliveira, N. F.; Peres, M. L.; Castro, S. de; Soares, D. A. W.; Wiedmann, S.; Zeitler, U.; Abramof, E.; Rappl, P. H. O.; Mengui, U. A.

2014-01-01

We report on a large linear magnetoresistance effect observed in doped p-PbTe films. While undoped p-PbTe reveals a sublinear magnetoresistance, p-PbTe films doped with BaF 2 exhibit a transition to a nearly perfect linear magnetoresistance behaviour that is persistent up to 30 T. The linear magnetoresistance slope ΔR/ΔB is to a good approximation, independent of temperature. This is in agreement with the theory of Quantum Linear Magnetoresistance. We also performed magnetoresistance simulations using a classical model of linear magnetoresistance. We found that this model fails to explain the experimental data. A systematic study of the doping dependence reveals that the linear magnetoresistance response has a maximum for small BaF 2 doping levels and diminishes rapidly for increasing doping levels. Exploiting the huge impact of doping on the linear magnetoresistance signal could lead to new classes of devices with giant magnetoresistance behavior.

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.

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.

Linear-scaling quantum mechanical methods for excited states.

Science.gov (United States)

Yam, ChiYung; Zhang, Qing; Wang, Fan; Chen, GuanHua

2012-05-21

The poor scaling of many existing quantum mechanical methods with respect to the system size hinders their applications to large systems. In this tutorial review, we focus on latest research on linear-scaling or O(N) quantum mechanical methods for excited states. Based on the locality of quantum mechanical systems, O(N) quantum mechanical methods for excited states are comprised of two categories, the time-domain and frequency-domain methods. The former solves the dynamics of the electronic systems in real time while the latter involves direct evaluation of electronic response in the frequency-domain. The localized density matrix (LDM) method is the first and most mature linear-scaling quantum mechanical method for excited states. It has been implemented in time- and frequency-domains. The O(N) time-domain methods also include the approach that solves the time-dependent Kohn-Sham (TDKS) equation using the non-orthogonal localized molecular orbitals (NOLMOs). Besides the frequency-domain LDM method, other O(N) frequency-domain methods have been proposed and implemented at the first-principles level. Except one-dimensional or quasi-one-dimensional systems, the O(N) frequency-domain methods are often not applicable to resonant responses because of the convergence problem. For linear response, the most efficient O(N) first-principles method is found to be the LDM method with Chebyshev expansion for time integration. For off-resonant response (including nonlinear properties) at a specific frequency, the frequency-domain methods with iterative solvers are quite efficient and thus practical. For nonlinear response, both on-resonance and off-resonance, the time-domain methods can be used, however, as the time-domain first-principles methods are quite expensive, time-domain O(N) semi-empirical methods are often the practical choice. Compared to the O(N) frequency-domain methods, the O(N) time-domain methods for excited states are much more mature and numerically stable, and

Non-Perturbative Formulation of Time-Dependent String Solutions

CERN Document Server

Alexandre, J; Mavromatos, Nikolaos E; Alexandre, Jean; Ellis, John; Mavromatos, Nikolaos E.

2006-01-01

We formulate here a new world-sheet renormalization-group technique for the bosonic string, which is non-perturbative in the Regge slope alpha' and based on a functional method for controlling the quantum fluctuations, whose magnitudes are scaled by the value of alpha'. Using this technique we exhibit, in addition to the well-known linear-dilaton cosmology, a new, non-perturbative time-dependent background solution. Using the reparametrization invariance of the string S-matrix, we demonstrate that this solution is conformally invariant to alpha', and we give a heuristic inductive argument that conformal invariance can be maintained to all orders in alpha'. This new time-dependent string solution may be applicable to primordial cosmology or to the exit from linear-dilaton cosmology at large times.

A Lattice-Misfit-Dependent Damage Model for Non-linear Damage Accumulations Under Monotonous Creep in Single Crystal Superalloys

Science.gov (United States)

le Graverend, J.-B.

2018-05-01

A lattice-misfit-dependent damage density function is developed to predict the non-linear accumulation of damage when a thermal jump from 1050 °C to 1200 °C is introduced somewhere in the creep life. Furthermore, a phenomenological model aimed at describing the evolution of the constrained lattice misfit during monotonous creep load is also formulated. The response of the lattice-misfit-dependent plasticity-coupled damage model is compared with the experimental results obtained at 140 and 160 MPa on the first generation Ni-based single crystal superalloy MC2. The comparison reveals that the damage model is well suited at 160 MPa and less at 140 MPa because the transfer of stress to the γ' phase occurs for stresses above 150 MPa which leads to larger variations and, therefore, larger effects of the constrained lattice misfit on the lifetime during thermo-mechanical loading.

Obtaining Hartree-Fock and density functional theory doubly excited states with Car-Parrinello density matrix search

Science.gov (United States)

Liang, Wenkel; Isborn, Christine M.; Li, Xiaosong

2009-11-01

The calculation of doubly excited states is one of the major problems plaguing the modern day excited state workhorse methodology of linear response time dependent Hartree-Fock (TDHF) and density function theory (TDDFT). We have previously shown that the use of a resonantly tuned field within real-time TDHF and TDDFT is able to simultaneously excite both the α and β electrons to achieve the two-electron excited states of minimal basis H2 and HeH+ [C. M. Isborn and X. Li, J. Chem. Phys. 129, 204107 (2008)]. We now extend this method to many electron systems with the use of our Car-Parrinello density matrix search (CP-DMS) with a first-principles fictitious mass method for wave function optimization [X. Li, C. L. Moss, W. Liang, and Y. Feng, J. Chem. Phys. 130, 234115 (2009)]. Real-time TDHF/TDDFT is used during the application of the laser field perturbation, driving the electron density toward the doubly excited state. The CP-DMS method then converges the density to the nearest stationary state. We present these stationary state doubly excited state energies and properties at the HF and DFT levels for H2, HeH+, lithium hydride, ethylene, and butadiene.

Effects of multiple electronic shells on strong-field multiphoton ionization and high-order harmonic generation of diatomic molecules with arbitrary orientation: An all-electron time-dependent density-functional approach

International Nuclear Information System (INIS)

Telnov, Dmitry A.; Chu, S.-I

2009-01-01

We present a time-dependent density-functional theory approach with proper long-range potential for an ab initio study of the effect of correlated multielectron responses on the multiphoton ionization (MPI) and high-order harmonic generation (HHG) of diatomic molecules N 2 and F 2 in intense short laser pulse fields with arbitrary molecular orientation. We show that the contributions of inner molecular orbitals to the total MPI probability can be sufficiently large or even dominant over the highest-occupied molecular orbital, depending on detailed electronic structure and symmetry, laser field intensity, and orientation angle. The multielectron effects in HHG are also very important. They are responsible for enhanced HHG at some orientations of the molecular axis. Even strongly bound electrons may have a significant influence on the HHG process.

A simplified density matrix minimization for linear scaling self-consistent field theory

International Nuclear Information System (INIS)

Challacombe, M.

1999-01-01

A simplified version of the Li, Nunes and Vanderbilt [Phys. Rev. B 47, 10891 (1993)] and Daw [Phys. Rev. B 47, 10895 (1993)] density matrix minimization is introduced that requires four fewer matrix multiplies per minimization step relative to previous formulations. The simplified method also exhibits superior convergence properties, such that the bulk of the work may be shifted to the quadratically convergent McWeeny purification, which brings the density matrix to idempotency. Both orthogonal and nonorthogonal versions are derived. The AINV algorithm of Benzi, Meyer, and Tuma [SIAM J. Sci. Comp. 17, 1135 (1996)] is introduced to linear scaling electronic structure theory, and found to be essential in transformations between orthogonal and nonorthogonal representations. These methods have been developed with an atom-blocked sparse matrix algebra that achieves sustained megafloating point operations per second rates as high as 50% of theoretical, and implemented in the MondoSCF suite of linear scaling SCF programs. For the first time, linear scaling Hartree - Fock theory is demonstrated with three-dimensional systems, including water clusters and estane polymers. The nonorthogonal minimization is shown to be uncompetitive with minimization in an orthonormal representation. An early onset of linear scaling is found for both minimal and double zeta basis sets, and crossovers with a highly optimized eigensolver are achieved. Calculations with up to 6000 basis functions are reported. The scaling of errors with system size is investigated for various levels of approximation. copyright 1999 American Institute of Physics

A novel technique for real-time estimation of edge pedestal density gradients via reflectometer time delay data

Energy Technology Data Exchange (ETDEWEB)

Zeng, L., E-mail: zeng@fusion.gat.com; Doyle, E. J.; Rhodes, T. L.; Wang, G.; Sung, C.; Peebles, W. A. [Physics and Astronomy Department, University of California, Los Angeles, California 90095 (United States); Bobrek, M. [Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6006 (United States)

2016-11-15

A new model-based technique for fast estimation of the pedestal electron density gradient has been developed. The technique uses ordinary mode polarization profile reflectometer time delay data and does not require direct profile inversion. Because of its simple data processing, the technique can be readily implemented via a Field-Programmable Gate Array, so as to provide a real-time density gradient estimate, suitable for use in plasma control systems such as envisioned for ITER, and possibly for DIII-D and Experimental Advanced Superconducting Tokamak. The method is based on a simple edge plasma model with a linear pedestal density gradient and low scrape-off-layer density. By measuring reflectometer time delays for three adjacent frequencies, the pedestal density gradient can be estimated analytically via the new approach. Using existing DIII-D profile reflectometer data, the estimated density gradients obtained from the new technique are found to be in good agreement with the actual density gradients for a number of dynamic DIII-D plasma conditions.

Gabor Frames in ℓ2(Z) and Linear Dependence

DEFF Research Database (Denmark)

Christensen, Ole; Hasannasab, Marzieh

2017-01-01

We prove that an overcomplete Gabor frame in (Formula presented.) generated by a finitely supported sequence is always linearly dependent. This is a particular case of a general result about linear dependence versus independence for Gabor systems in (Formula presented.) with modulation parameter ...

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.

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.

Characterization of high density SiPM non-linearity and energy resolution for prompt gamma imaging applications

Science.gov (United States)

Regazzoni, V.; Acerbi, F.; Cozzi, G.; Ferri, A.; Fiorini, C.; Paternoster, G.; Piemonte, C.; Rucatti, D.; Zappalà, G.; Zorzi, N.; Gola, A.

2017-07-01

Fondazione Bruno Kessler (FBK) (Trento, Italy) has recently introduced High Density (HD) and Ultra High-Density (UHD) SiPMs, featuring very small micro-cell pitch. The high cell density is a very important factor to improve the linearity of the SiPM in high-dynamic-range applications, such as the scintillation light readout in high-energy gamma-ray spectroscopy and in prompt gamma imaging for proton therapy. The energy resolution at high energies is a trade-off between the excess noise factor caused by the non-linearity of the SiPM and the photon detection efficiency of the detector. To study these effects, we developed a new setup that simulates the LYSO light emission in response to gamma photons up to 30 MeV, using a pulsed light source. We measured the non-linearity and energy resolution vs. energy of the FBK RGB-HD e RGB-UHD SiPM technologies. We considered five different cell sizes, ranging from 10 μm up to 25 μm. With the UHD technology we were able to observe a remarkable reduction of the SiPM non-linearity, less than 5% at 5 MeV with 10 μm cells, which should be compared to a non-linearity of 50% with 25 μm-cell HD-SiPMs. With the same setup, we also measured the different components of the energy resolution (intrinsic, statistical, detector and electronic noise) vs. cell size, over-voltage and energy and we separated the different sources of excess noise factor.

Impulsive response of nonuniform density liquid in a laterally excited tank

International Nuclear Information System (INIS)

Tang, Y.; Chang, Y.W.

1994-04-01

A study on the impulsive component of the dynamic response of a liquid of nonuniform density in a tank undergoing lateral base excitations is presented. The system considered is a circular cylindrical tank containing an incompressible and inviscid liquid whose density increases with the liquid depth. The density distribution along the depth can be of any arbitrary continuous or discontinuous function. In the analysis, the liquid field is divided into n layers. The thickness of the liquid layers can be different, but the density of each liquid layer is considered to be uniform and is equal to the value of the original liquid density at the mid-height of that layer. The problem is solved by the eigenfunction expansion in conjunction with the transfer matrix technique. The effect of the nonuniform liquid density on the impulsive component of the dynamic response is illustrated in a numerical example in which the linear and cosine distributions of the liquid density are assumed. The response quantities examined include the impulsive pressure, base shear and moments. The results are presented in tabular and graphical forms. It is found that the impulsive pressure distribution along the tank wall is not sensitive to the detailed distribution function of the density, and the base shear and moments for the nonuniform liquid can be estimated by assuming an equivalent uniform liquid density that preserves the total liquid weight. The effect of tank flexibility is assessed by a simple approach in which the response quantities for flexible tanks are evaluated by simplified equations

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

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.

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.

Establishment of regression dependences. Linear and nonlinear dependences

International Nuclear Information System (INIS)

Onishchenko, A.M.

1994-01-01

The main problems of determination of linear and 19 types of nonlinear regression dependences are completely discussed. It is taken into consideration that total dispersions are the sum of measurement dispersions and parameter variation dispersions themselves. Approaches to all dispersions determination are described. It is shown that the least square fit gives inconsistent estimation for industrial objects and processes. The correction methods by taking into account comparable measurement errors for both variable give an opportunity to obtain consistent estimation for the regression equation parameters. The condition of the correction technique application expediency is given. The technique for determination of nonlinear regression dependences taking into account the dependence form and comparable errors of both variables is described. 6 refs., 1 tab

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

Comparing light sensitivity, linearity and step response of electronic cameras for ophthalmology.

Science.gov (United States)

Kopp, O; Markert, S; Tornow, R P

2002-01-01

To develop and test a procedure to measure and compare light sensitivity, linearity and step response of electronic cameras. The pixel value (PV) of digitized images as a function of light intensity (I) was measured. The sensitivity was calculated from the slope of the P(I) function, the linearity was estimated from the correlation coefficient of this function. To measure the step response, a short sequence of images was acquired. During acquisition, a light source was switched on and off using a fast shutter. The resulting PV was calculated for each video field of the sequence. A CCD camera optimized for the near-infrared (IR) spectrum showed the highest sensitivity for both, visible and IR light. There are little differences in linearity. The step response depends on the procedure of integration and read out.

Competitive inhibition can linearize dose-response and generate a linear rectifier.

Science.gov (United States)

Savir, Yonatan; Tu, Benjamin P; Springer, Michael

2015-09-23

Many biological responses require a dynamic range that is larger than standard bi-molecular interactions allow, yet the also ability to remain off at low input. Here we mathematically show that an enzyme reaction system involving a combination of competitive inhibition, conservation of the total level of substrate and inhibitor, and positive feedback can behave like a linear rectifier-that is, a network motif with an input-output relationship that is linearly sensitive to substrate above a threshold but unresponsive below the threshold. We propose that the evolutionarily conserved yeast SAGA histone acetylation complex may possess the proper physiological response characteristics and molecular interactions needed to perform as a linear rectifier, and we suggest potential experiments to test this hypothesis. One implication of this work is that linear responses and linear rectifiers might be easier to evolve or synthetically construct than is currently appreciated.

Density-dependent Hartree-Fock response functions in quasi-elastic electron scattering on 12C and related sum rules

International Nuclear Information System (INIS)

Kohno, M.

1983-01-01

We report fully consistent calculations of the longitudinal and transverse response functions of the inclusive quasi-elastic electron scattering on 12 C in the Hartree-Fock approximation. The distorted wave for the outgoing nucleon is constructed from the same non-local Hartree-Fock field as in the ground-state description. Thus the orthogonality and Pauli principle requirements are naturally satisfied. The theoretical prediction, based on the standard density-dependent effective interaction (GO force), shows a good correspondence to the experimental data. Since the calculated response functions automatically satisfy the relevant sum rule, this work illuminates the well-known puzzle concerning the longitudinal part, which remains to be solved. We study the energy-weighted sum rules and discuss effects beyond the mean-field approximation. Meson-exchange-current contributions to the transverse response function are also estimated and found to be small due to cancellations among them. (orig.)

Convective instability in a time-dependent buoyancy driven boundary layer

Energy Technology Data Exchange (ETDEWEB)

Brooker, A.M.H.; Patterson, J.C.; Graham, T.; Schoepf, W. [University of Western Australia, Nedlands (Australia). Centre for Water Research

2000-01-01

The stability of the parallel time-dependent boundary layer adjacent to a suddenly heated vertical wall is described. The flow is investigated through experiments in water, through direct numerical simulation and also through linear stability analysis. The full numerical simulation of the flow shows that small perturbations to the wall boundary conditions, that are also present in the experimental study, are responsible for triggering the instability. As a result, oscillatory behaviour in the boundary layer is observed well before the transition to a steady two-dimensional flow begins. The properties of the observed oscillations are compared with those predicted by a linear stability analysis of the unsteady boundary layer using a quasi-stationary assumption and also using non-stationary assumptions by the formulation of parabolized equations (PSE). (Author)

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)

Linearized image reconstruction method for ultrasound modulated electrical impedance tomography based on power density distribution

International Nuclear Information System (INIS)

Song, Xizi; Xu, Yanbin; Dong, Feng

2017-01-01

Electrical resistance tomography (ERT) is a promising measurement technique with important industrial and clinical applications. However, with limited effective measurements, it suffers from poor spatial resolution due to the ill-posedness of the inverse problem. Recently, there has been an increasing research interest in hybrid imaging techniques, utilizing couplings of physical modalities, because these techniques obtain much more effective measurement information and promise high resolution. Ultrasound modulated electrical impedance tomography (UMEIT) is one of the newly developed hybrid imaging techniques, which combines electric and acoustic modalities. A linearized image reconstruction method based on power density is proposed for UMEIT. The interior data, power density distribution, is adopted to reconstruct the conductivity distribution with the proposed image reconstruction method. At the same time, relating the power density change to the change in conductivity, the Jacobian matrix is employed to make the nonlinear problem into a linear one. The analytic formulation of this Jacobian matrix is derived and its effectiveness is also verified. In addition, different excitation patterns are tested and analyzed, and opposite excitation provides the best performance with the proposed method. Also, multiple power density distributions are combined to implement image reconstruction. Finally, image reconstruction is implemented with the linear back-projection (LBP) algorithm. Compared with ERT, with the proposed image reconstruction method, UMEIT can produce reconstructed images with higher quality and better quantitative evaluation results. (paper)

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

Energy Technology Data Exchange (ETDEWEB)

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

2014-02-01

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

The non-linear, interactive effects of population density and climate drive the geographical patterns of waterfowl survival

Science.gov (United States)

Zhao, Qing; Boomer, G. Scott; Kendall, William L.

2018-01-01

On-going climate change has major impacts on ecological processes and patterns. Understanding the impacts of climate on the geographical patterns of survival can provide insights to how population dynamics respond to climate change and provide important information for the development of appropriate conservation strategies at regional scales. It is challenging to understand the impacts of climate on survival, however, due to the fact that the non-linear relationship between survival and climate can be modified by density-dependent processes. In this study we extended the Brownie model to partition hunting and non-hunting mortalities and linked non-hunting survival to covariates. We applied this model to four decades (1972–2014) of waterfowl band-recovery, breeding population survey, and precipitation and temperature data covering multiple ecological regions to examine the non-linear, interactive effects of population density and climate on waterfowl non-hunting survival at a regional scale. Our results showed that the non-linear effect of temperature on waterfowl non-hunting survival was modified by breeding population density. The concave relationship between non-hunting survival and temperature suggested that the effects of warming on waterfowl survival might be multifaceted. Furthermore, the relationship between non-hunting survival and temperature was stronger when population density was higher, suggesting that high-density populations may be less buffered against warming than low-density populations. Our study revealed distinct relationships between waterfowl non-hunting survival and climate across and within ecological regions, highlighting the importance of considering different conservation strategies according to region-specific population and climate conditions. Our findings and associated novel modelling approach have wide implications in conservation practice.

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.

Electron-Ion Dynamics with Time-Dependent Density Functional Theory: Towards Predictive Solar Cell Modeling: Final Technical Report

Energy Technology Data Exchange (ETDEWEB)

Maitra, Neepa [Hunter College City University of New York, New York, NY (United States)

2016-07-14

This project investigates the accuracy of currently-used functionals in time-dependent density functional theory, which is today routinely used to predict and design materials and computationally model processes in solar energy conversion. The rigorously-based electron-ion dynamics method developed here sheds light on traditional methods and overcomes challenges those methods have. The fundamental research undertaken here is important for building reliable and practical methods for materials discovery. The ultimate goal is to use these tools for the computational design of new materials for solar cell devices of high efficiency.

Optimal control theory for quantum-classical systems: Ehrenfest molecular dynamics based on time-dependent density-functional theory

International Nuclear Information System (INIS)

Castro, A; Gross, E K U

2014-01-01

We derive the fundamental equations of an optimal control theory for systems containing both quantum electrons and classical ions. The system is modeled with Ehrenfest dynamics, a non-adiabatic variant of molecular dynamics. The general formulation, that needs the fully correlated many-electron wavefunction, can be simplified by making use of time-dependent density-functional theory. In this case, the optimal control equations require some modifications that we will provide. The abstract general formulation is complemented with the simple example of the H 2 + molecule in the presence of a laser field. (paper)

Hydrodynamic description of the long-time tails of the linear and rotational velocity autocorrelation functions of a particle in a confined geometry.

Science.gov (United States)

Frydel, Derek; Rice, Stuart A

2007-12-01

We report a hydrodynamic analysis of the long-time behavior of the linear and angular velocity autocorrelation functions of an isolated colloid particle constrained to have quasi-two-dimensional motion, and compare the predicted behavior with the results of lattice-Boltzmann simulations. Our analysis uses the singularity method to characterize unsteady linear motion of an incompressible fluid. For bounded fluids we construct an image system with a discrete set of fundamental solutions of the Stokes equation from which we extract the long-time decay of the velocity. For the case that there are free slip boundary conditions at walls separated by H particle diameters, the time evolution of the parallel linear velocity and the perpendicular rotational velocity following impulsive excitation both correspond to the time evolution of a two-dimensional (2D) fluid with effective density rho_(2D)=rhoH. For the case that there are no slip boundary conditions at the walls, the same types of motion correspond to 2D fluid motions with a coefficient of friction xi=pi(2)nu/H(2) modulo a prefactor of order 1, with nu the kinematic viscosity. The linear particle motion perpendicular to the walls also experiences an effective frictional force, but the time dependence is proportional to t(-2) , which cannot be related to either pure 3D or pure 2D fluid motion. Our incompressible fluid model predicts correct self-diffusion constants but it does not capture all of the effects of the fluid confinement on the particle motion. In particular, the linear motion of a particle perpendicular to the walls is influenced by coupling between the density flux and the velocity field, which leads to damped velocity oscillations whose frequency is proportional to c_(s)/H , with c_(s) the velocity of sound. For particle motion parallel to no slip walls there is a slowing down of a density flux that spreads diffusively, which generates a long-time decay proportional to t(-1) .

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.)

Time-dependent deformation of polymer network in polymer-stabilized cholesteric liquid crystals (Conference Presentation)

Science.gov (United States)

Lee, Kyung Min; Tondiglia, Vincent P.; Bunning, Timothy J.; White, Timothy J.

2017-02-01

Recently, we reported direct current (DC) field controllable electro-optic (EO) responses of negative dielectric anisotropy polymer stabilized cholesteric liquid crystals (PSCLCs). A potential mechanism is: Ions in the liquid crystal mixtures are trapped in/on the polymer network during the fast photopolymerization process, and the movement of ions by the application of the DC field distorts polymer network toward the negative electrode, inducing pitch variation through the cell thickness, i.e., pitch compression on the negative electrode side and pitch expansion on positive electrode side. As the DC voltage is directly applied to a target voltage, charged polymer network is deformed and the reflection band is tuned. Interestingly, the polymer network deforms further (red shift of reflection band) with time when constantly applied DC voltage, illustrating DC field induced time dependent deformation of polymer network (creep-like behavior). This time dependent reflection band changes in PSCLCs are investigated by varying the several factors, such as type and concentration of photoinitiators, liquid crystal monomer content, and curing condition (UV intensity and curing time). In addition, simple linear viscoelastic spring-dashpot models, such as 2-parameter Kelvin and 3-parameter linear models, are used to investigate the time-dependent viscoelastic behaviors of polymer networks in PSCLC.

The time-dependent development of electric double-layers in saline solutions

International Nuclear Information System (INIS)

Morrow, R; McKenzie, D R; Bilek, M M M

2006-01-01

We have studied the time-dependent development of electric double-layers (ionic sheaths) in saline solutions by simultaneously solving the sodium and chlorine ion continuity equations coupled with Poisson's equation in one dimension. The study of the effects of time-varying electric fields in solution is relevant to the possible health effect of radio-frequency electric fields on cells in the human body and to assessing the potential of using external electric fields to orient proteins for attachment to surfaces for biosensing applications. Our calculations, for applied voltages of 10-175 mV between the electrode and the solution, predict time scales of ∼0.1-110 μs for the formation of double-layers in solutions of concentration between 0.001 and 1.0 M. We develop an empirical equation that can predict the double-layer formation time to within 10% over this wide parameter range. The method has been validated by comparing the solutions obtained, once the program has run to a steady state, with the standard non-linear Poisson-Boltzmann equations. Excellent agreement is found with the Gouy-Chapman solution of the non-linear Poisson-Boltzmann equation. Thus the method is not restricted in accuracy and applicability as is the case for the linear Poisson-Boltzmann equation. The method can also provide solutions for cases where there are orders of magnitude changes in the ion densities; this has not been the case for previous studies where small perturbation analysis has been employed. The method developed here can readily be extended to two and three dimensions using time-splitting methods

a Continuous-Time Positive Linear System

Directory of Open Access Journals (Sweden)

Kyungsup Kim

2013-01-01

Full Text Available This paper discusses a computational method to construct positive realizations with sparse matrices for continuous-time positive linear systems with multiple complex poles. To construct a positive realization of a continuous-time system, we use a Markov sequence similar to the impulse response sequence that is used in the discrete-time case. The existence of the proposed positive realization can be analyzed with the concept of a polyhedral convex cone. We provide a constructive algorithm to compute positive realizations with sparse matrices of some positive systems under certain conditions. A sufficient condition for the existence of a positive realization, under which the proposed constructive algorithm works well, is analyzed.

Kernel density estimation-based real-time prediction for respiratory motion

International Nuclear Information System (INIS)

Ruan, Dan

2010-01-01

Effective delivery of adaptive radiotherapy requires locating the target with high precision in real time. System latency caused by data acquisition, streaming, processing and delivery control necessitates prediction. Prediction is particularly challenging for highly mobile targets such as thoracic and abdominal tumors undergoing respiration-induced motion. The complexity of the respiratory motion makes it difficult to build and justify explicit models. In this study, we honor the intrinsic uncertainties in respiratory motion and propose a statistical treatment of the prediction problem. Instead of asking for a deterministic covariate-response map and a unique estimate value for future target position, we aim to obtain a distribution of the future target position (response variable) conditioned on the observed historical sample values (covariate variable). The key idea is to estimate the joint probability distribution (pdf) of the covariate and response variables using an efficient kernel density estimation method. Then, the problem of identifying the distribution of the future target position reduces to identifying the section in the joint pdf based on the observed covariate. Subsequently, estimators are derived based on this estimated conditional distribution. This probabilistic perspective has some distinctive advantages over existing deterministic schemes: (1) it is compatible with potentially inconsistent training samples, i.e., when close covariate variables correspond to dramatically different response values; (2) it is not restricted by any prior structural assumption on the map between the covariate and the response; (3) the two-stage setup allows much freedom in choosing statistical estimates and provides a full nonparametric description of the uncertainty for the resulting estimate. We evaluated the prediction performance on ten patient RPM traces, using the root mean squared difference between the prediction and the observed value normalized by the

Normal form of linear systems depending on parameters

International Nuclear Information System (INIS)

Nguyen Huynh Phan.

1995-12-01

In this paper we resolve completely the problem to find normal forms of linear systems depending on parameters for the feedback action that we have studied for the special case of controllable linear systems. (author). 24 refs

Equilibrium and response properties of the integrate-and-fire neuron in discrete time

Directory of Open Access Journals (Sweden)

Moritz Helias

2010-01-01

Full Text Available The integrate-and-fire neuron with exponential postsynaptic potentials is a frequently employed model to study neural networks. Simulations in discrete time still have highest performance at moderate numerical errors, which makes them first choice for long-term simulations of plastic networks. Here we extend the population density approach to investigate how the equilibrium and response properties of the leaky integrate-and-fire neuron are affected by time discretization. We present a novel analytical treatment of the boundary condition at threshold, taking both discretization of time and finite synaptic weights into account. We uncover an increased membrane potential density just below threshold as the decisive property that explains the deviations found between simulations and the classical diffusion approximation. Temporal discretization and finite synaptic weights both contribute to this effect. Our treatment improves the standard formula to calculate the neuron’s equilibrium firing rate. Direct solution of the Markov process describing the evolution of the membrane potential density confirms our analysis and yields a method to calculate the firing rate exactly. Knowing the shape of the membrane potential distribution near threshold enables us to devise the transient response properties of the neuron model to synaptic input. We find a pronounced non-linear fast response component that has not been described by the prevailing continuous time theory for Gaussian white noise input.

LINEAR AND NON-LINEAR ANALYSES OF CABLE-STAYED STEEL FRAME SUBJECTED TO SEISMIC ACTIONS

Directory of Open Access Journals (Sweden)

Marko Đuran

2017-01-01

Full Text Available In this study, linear and non-linear dynamic analyses of a cable-stayed steel frame subjected to seismic actions are performed. The analyzed cable-stayed frame is the main supporting structure of a wide-span sports hall. Since the complex dynamic behavior of cable-stayed structures results in significant geometric nonlinearity, a nonlinear time history analysis is conducted. As a reference, an analysis using the European standard approach, the so-called linear modal response spectrum method, is also performed. The analyses are conducted for different seismic actions considering dependence on the response spectrums for various ground types and the corresponding artificially generated accelerograms. Despite fundamental differences between the two analyses, results indicate that the modal response spectrum analysis is surprisingly consistent with the internal forces and bending moment distributions of the nonlinear time history analysis. However, significantly smaller values of bending moments, internal forces, and displacements are obtained with the response spectrum analysis.

Fueling with edge recycling to high-density in DIII-D

Energy Technology Data Exchange (ETDEWEB)

Leonard, A.W., E-mail: leonard@fusion.gat.com [General Atomics, P.O. Box 85608, San Diego, CA 92186-5608 (United States); Elder, J.D. [University of Toronto Institute of Aerospace Studies, Toronto, Canada M3H 5T6 (Canada); Canik, J.M. [Oak Ridge National Laboratory, P.O. Box 2008, Oak Ridge, TN 37831 (United States); Groebner, R.J.; Osborne, T.H. [General Atomics, P.O. Box 85608, San Diego, CA 92186-5608 (United States)

2013-07-15

Pedestal fueling through edge recycling is examined with the interpretive OEDGE code for high-density discharges in DIII-D. A high current, high-density discharge is found to have a similar radial ion flux profile through the pedestal to a lower current, lower density discharge. The higher density discharge, however, has a greater density gradient indicating a pedestal particle diffusion coefficient that scales near linear with 1/I{sub p}. The time dependence of density profile is taken into account in the analysis of a discharge with low frequency ELMs. The time-dependent analysis indicates that the inferred neutral ionization source is inadequate to account for the increase in the density profile between ELMs, implying an inward density convection, or density pinch, near the top of the pedestal.

Time-dependent analysis of visible helium line-ratios for electron temperature and density diagnostic using synthetic simulations on NSTX-U

Energy Technology Data Exchange (ETDEWEB)

Muñoz Burgos, J. M., E-mail: jmunozbu@pppl.gov; Stutman, D.; Tritz, K. [Department of Physics and Astronomy, Johns Hopkins University, Baltimore, Maryland 21218 (United States); Barbui, T.; Schmitz, O. [Department of Engineering Physics, University of Wisconsin-Madison, Madison, Wisconsin 53706 (United States)

2016-11-15

Helium line-ratios for electron temperature (T{sub e}) and density (n{sub e}) plasma diagnostic in the Scrape-Off-Layer (SOL) and edge regions of tokamaks are widely used. Due to their intensities and proximity of wavelengths, the singlet, 667.8 and 728.1 nm, and triplet, 706.5 nm, visible lines have been typically preferred. Time-dependency of the triplet line (706.5 nm) has been previously analyzed in detail by including transient effects on line-ratios during gas-puff diagnostic applications. In this work, several line-ratio combinations within each of the two spin systems are analyzed with the purpose of eliminating transient effects to extend the application of this powerful diagnostic to high temporal resolution characterization of plasmas. The analysis is done using synthetic emission modeling and diagnostic for low electron density NSTX SOL plasma conditions by several visible lines. Quasi-static equilibrium and time-dependent models are employed to evaluate transient effects of the atomic population levels that may affect the derived electron temperatures and densities as the helium gas-puff penetrates the plasma. The analysis of a wider range of spectral lines will help to extend this powerful diagnostic to experiments where the wavelength range of the measured spectra may be constrained either by limitations of the spectrometer or by other conflicting lines from different ions.

Using cavity theory to describe the dependence on detector density of dosimeter response in non-equilibrium small fields

International Nuclear Information System (INIS)

Fenwick, John D; Kumar, Sudhir; Scott, Alison J D; Nahum, Alan E

2013-01-01

The dose imparted by a small non-equilibrium photon radiation field to the sensitive volume of a detector located within a water phantom depends on the density of the sensitive volume. Here this effect is explained using cavity theory, and analysed using Monte Carlo data calculated for schematically modelled diamond and Pinpoint-type detectors. The combined impact of the density and atomic composition of the sensitive volume on its response is represented as a ratio, F w,det , of doses absorbed by equal volumes of unit density water and detector material co-located within a unit density water phantom. The impact of density alone is characterized through a similar ratio, P ρ− , of doses absorbed by equal volumes of unit and modified density water. The cavity theory is developed by splitting the dose absorbed by the sensitive volume into two components, imparted by electrons liberated in photon interactions occurring inside and outside the volume. Using this theory a simple model is obtained that links P ρ− to the degree of electronic equilibrium, s ee , at the centre of a field via a parameter I cav determined by the density and geometry of the sensitive volume. Following the scheme of Bouchard et al (2009 Med. Phys. 36 4654–63) F w,det can be written as the product of P ρ− , the water-to-detector stopping power ratio [L-bar Δ /ρ] ω det , and an additional factor P fl− . In small fields [L-bar Δ /ρ] ω det changes little with field-size; and for the schematic diamond and Pinpoint detectors P fl− takes values close to one. Consequently most of the field-size variation in F w,det originates from the P ρ− factor. Relative changes in s ee and in the phantom scatter factor s p are similar in small fields. For the diamond detector, the variation of P ρ− with s ee (and thus field-size) is described well by the simple cavity model using an I cav parameter in line with independent Monte Carlo estimates. The model also captures the overall field

Comparison between linear quadratic and early time dose models

International Nuclear Information System (INIS)

Chougule, A.A.; Supe, S.J.

1993-01-01

During the 70s, much interest was focused on fractionation in radiotherapy with the aim of improving tumor control rate without producing unacceptable normal tissue damage. To compare the radiobiological effectiveness of various fractionation schedules, empirical formulae such as Nominal Standard Dose, Time Dose Factor, Cumulative Radiation Effect and Tumour Significant Dose, were introduced and were used despite many shortcomings. It has been claimed that a recent linear quadratic model is able to predict the radiobiological responses of tumours as well as normal tissues more accurately. We compared Time Dose Factor and Tumour Significant Dose models with the linear quadratic model for tumour regression in patients with carcinomas of the cervix. It was observed that the prediction of tumour regression estimated by the Tumour Significant Dose and Time Dose factor concepts varied by 1.6% from that of the linear quadratic model prediction. In view of the lack of knowledge of the precise values of the parameters of the linear quadratic model, it should be applied with caution. One can continue to use the Time Dose Factor concept which has been in use for more than a decade as its results are within ±2% as compared to that predicted by the linear quadratic model. (author). 11 refs., 3 figs., 4 tabs

X-ray beam hardening correction for measuring density in linear accelerator industrial computed tomography

International Nuclear Information System (INIS)

Zhou Rifeng; Wang Jue; Chen Weimin

2009-01-01

Due to X-ray attenuation being approximately proportional to material density, it is possible to measure the inner density through Industrial Computed Tomography (ICT) images accurately. In practice, however, a number of factors including the non-linear effects of beam hardening and diffuse scattered radiation complicate the quantitative measurement of density variations in materials. This paper is based on the linearization method of beam hardening correction, and uses polynomial fitting coefficient which is obtained by the curvature of iron polychromatic beam data to fit other materials. Through theoretical deduction, the paper proves that the density measure error is less than 2% if using pre-filters to make the spectrum of linear accelerator range mainly 0.3 MeV to 3 MeV. Experiment had been set up at an ICT system with a 9 MeV electron linear accelerator. The result is satisfactory. This technique makes the beam hardening correction easy and simple, and it is valuable for measuring the ICT density and making use of the CT images to recognize materials. (authors)

Specific effect of the linear charge density of the acid polysaccharide on thermal aggregation/ disaggregation processes in complex carrageenan/lysozyme systems

NARCIS (Netherlands)

Antonov, Y.; Zhuravleva, I.; Cardinaels, R.M.; Moldenaers, P.

2017-01-01

We study thermal aggregation and disaggregation processes in complex carrageenan/lysozyme systems with a different linear charge density of the sulphated polysaccharide. To this end, we determine the temperature dependency of the turbidity and the intensity size distribution functions in complex

Time-frequency energy density precipitation method for time-of-flight extraction of narrowband Lamb wave detection signals.

Science.gov (United States)

Zhang, Y; Huang, S L; Wang, S; Zhao, W

2016-05-01

The time-of-flight of the Lamb wave provides an important basis for defect evaluation in metal plates and is the input signal for Lamb wave tomographic imaging. However, the time-of-flight can be difficult to acquire because of the Lamb wave dispersion characteristics. This work proposes a time-frequency energy density precipitation method to accurately extract the time-of-flight of narrowband Lamb wave detection signals in metal plates. In the proposed method, a discrete short-time Fourier transform is performed on the narrowband Lamb wave detection signals to obtain the corresponding discrete time-frequency energy density distribution. The energy density values at the center frequency for all discrete time points are then calculated by linear interpolation. Next, the time-domain energy density curve focused on that center frequency is precipitated by least squares fitting of the calculated energy density values. Finally, the peak times of the energy density curve obtained relative to the initial pulse signal are extracted as the time-of-flight for the narrowband Lamb wave detection signals. An experimental platform is established for time-of-flight extraction of narrowband Lamb wave detection signals, and sensitivity analysis of the proposed time-frequency energy density precipitation method is performed in terms of propagation distance, dispersion characteristics, center frequency, and plate thickness. For comparison, the widely used Hilbert-Huang transform method is also implemented for time-of-flight extraction. The results show that the time-frequency energy density precipitation method can accurately extract the time-of-flight with relative error of wave detection signals.

Examining real-time time-dependent density functional theory nonequilibrium simulations for the calculation of electronic stopping power

Science.gov (United States)

Yost, Dillon C.; Yao, Yi; Kanai, Yosuke

2017-09-01

In ion irradiation processes, electronic stopping power describes the energy transfer rate from the irradiating ion to the target material's electrons. Due to the scarcity and significant uncertainties in experimental electronic stopping power data for materials beyond simple solids, there has been growing interest in the use of first-principles theory for calculating electronic stopping power. In recent years, advances in high-performance computing have opened the door to fully first-principles nonequilibrium simulations based on real-time time-dependent density functional theory (RT-TDDFT). While it has been demonstrated that the RT-TDDFT approach is capable of predicting electronic stopping power for a wide range of condensed matter systems, there has yet to be an exhaustive examination of the physical and numerical approximations involved and their effects on the calculated stopping power. We discuss the results of such a study for crystalline silicon with protons as irradiating ions. We examine the influences of key approximations in RT-TDDFT nonequilibrium simulations on the calculated electronic stopping power, including approximations related to basis sets, finite size effects, exchange-correlation approximation, pseudopotentials, and more. Finally, we propose a simple and efficient correction scheme to account for the contribution from core-electron excitations to the stopping power, as it was found to be significant for large proton velocities.

Time-dependent onshore tsunami response

Science.gov (United States)

Apotsos, Alex; Gelfenbaum, Guy R.; Jaffe, Bruce E.

2012-01-01

While bulk measures of the onshore impact of a tsunami, including the maximum run-up elevation and inundation distance, are important for hazard planning, the temporal evolution of the onshore flow dynamics likely controls the extent of the onshore destruction and the erosion and deposition of sediment that occurs. However, the time-varying dynamics of actual tsunamis are even more difficult to measure in situ than the bulk parameters. Here, a numerical model based on the non-linear shallow water equations is used to examine the effects variations in the wave characteristics, bed slope, and bottom roughness have on the temporal evolution of the onshore flow. Model results indicate that the onshore flow dynamics vary significantly over the parameter space examined. For example, the flow dynamics over steep, smooth morphologies tend to be temporally symmetric, with similar magnitude velocities generated during the run-up and run-down phases of inundation. Conversely, on shallow, rough onshore topographies the flow dynamics tend to be temporally skewed toward the run-down phase of inundation, with the magnitude of the flow velocities during run-up and run-down being significantly different. Furthermore, for near-breaking tsunami waves inundating over steep topography, the flow velocity tends to accelerate almost instantaneously to a maximum and then decrease monotonically. Conversely, when very long waves inundate over shallow topography, the flow accelerates more slowly and can remain steady for a period of time before beginning to decelerate. These results indicate that a single set of assumptions concerning the onshore flow dynamics cannot be applied to all tsunamis, and site specific analyses may be required.

Controlling the high frequency response of H{sub 2} by ultra-short tailored laser pulses: A time-dependent configuration interaction study

Energy Technology Data Exchange (ETDEWEB)

Schönborn, Jan Boyke; Saalfrank, Peter; Klamroth, Tillmann, E-mail: klamroth@uni-potsdam.de [Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Str. 24-25, D-14476 Potsdam-Golm (Germany)

2016-01-28

We combine the stochastic pulse optimization (SPO) scheme with the time-dependent configuration interaction singles method in order to control the high frequency response of a simple molecular model system to a tailored femtosecond laser pulse. For this purpose, we use H{sub 2} treated in the fixed nuclei approximation. The SPO scheme, as similar genetic algorithms, is especially suited to control highly non-linear processes, which we consider here in the context of high harmonic generation. Here, we will demonstrate that SPO can be used to realize a “non-harmonic” response of H{sub 2} to a laser pulse. Specifically, we will show how adding low intensity side frequencies to the dominant carrier frequency of the laser pulse and stochastically optimizing their contribution can create a high-frequency spectral signal of significant intensity, not harmonic to the carrier frequency. At the same time, it is possible to suppress the harmonic signals in the same spectral region, although the carrier frequency is kept dominant during the optimization.

Solvent effects in time-dependent self-consistent field methods. II. Variational formulations and analytical gradients

International Nuclear Information System (INIS)

Bjorgaard, J. A.; Velizhanin, K. A.; Tretiak, S.

2015-01-01

This study describes variational energy expressions and analytical excited state energy gradients for time-dependent self-consistent field methods with polarizable solvent effects. Linear response, vertical excitation, and state-specific solventmodels are examined. Enforcing a variational ground stateenergy expression in the state-specific model is found to reduce it to the vertical excitation model. Variational excited state energy expressions are then provided for the linear response and vertical excitation models and analytical gradients are formulated. Using semiempiricalmodel chemistry, the variational expressions are verified by numerical and analytical differentiation with respect to a static external electric field. Lastly, analytical gradients are further tested by performing microcanonical excited state molecular dynamics with p-nitroaniline

Interpretation of monoclinic hafnia valence electron energy-loss spectra by time-dependent density functional theory

Science.gov (United States)

Hung, L.; Guedj, C.; Bernier, N.; Blaise, P.; Olevano, V.; Sottile, F.

2016-04-01

We present the valence electron energy-loss spectrum and the dielectric function of monoclinic hafnia (m -HfO2) obtained from time-dependent density-functional theory (TDDFT) predictions and compared to energy-filtered spectroscopic imaging measurements in a high-resolution transmission-electron microscope. Fermi's golden rule density-functional theory (DFT) calculations can capture the qualitative features of the energy-loss spectrum, but we find that TDDFT, which accounts for local-field effects, provides nearly quantitative agreement with experiment. Using the DFT density of states and TDDFT dielectric functions, we characterize the excitations that result in the m -HfO2 energy-loss spectrum. The sole plasmon occurs between 13 and 16 eV, although the peaks ˜28 and above 40 eV are also due to collective excitations. We furthermore elaborate on the first-principles techniques used, their accuracy, and remaining discrepancies among spectra. More specifically, we assess the influence of Hf semicore electrons (5 p and 4 f ) on the energy-loss spectrum, and find that the inclusion of transitions from the 4 f band damps the energy-loss intensity in the region above 13 eV. We study the impact of many-body effects in a DFT framework using the adiabatic local-density approximation (ALDA) exchange-correlation kernel, as well as from a many-body perspective using "scissors operators" matched to an ab initio G W calculation to account for self-energy corrections. These results demonstrate some cancellation of errors between self-energy and excitonic effects, even for excitations from the Hf 4 f shell. We also simulate the dispersion with increasing momentum transfer for plasmon and collective excitation peaks.

Time-dependent scattering in resonance lines

International Nuclear Information System (INIS)

Kunasz, P.B.

1983-01-01

A numerical finite-difference method is presented for the problem of time-dependent line transfer in a finite slab in which material density is sufficiently low that the time of flight between scatterings greatly exceeds the relaxation time of the upper state of the scattering transition. The medium is assumed to scatter photons isotropically, with complete frequency redistribution. Numerical solutions are presented for a homogeneous, time-independent slab illuminated by an externally imposed radiation field which enters the slab at t = 0. Graphical results illustrate relaxation to steady state of trapped internal radiation, emergent energy, and emergent profiles. A review of the literature is also given in which the time-dependent line transfer problem is discussed in the context of recent analytical work

Time-dependent Fracture Behaviour of Polyampholyte Hydrogels

Science.gov (United States)

Sun, Tao Lin; Luo, Feng; Nakajima, Tasuku; Kurokawa, Takayuki; Gong, Jian Ping

Recently, we report that polyampholytes, polymers bearing randomly dispersed cationic and anionic repeat groups, form tough and self-healing hydrogels with excellent multiple mechanical functions. The randomness makes ionic bonds with a wide distribution of strength, via inter and intra chain complexation. As the breaking and reforming of ionic bonds are time dependent, the hydrogels exhibit rate dependent mechanical behaviour. We systematically studied the tearing energy by tearing test with various tearing velocity under different temperature, and the linear viscoelastic behaviour over a wide range of frequency and temperature. Results have shown that the tearing energy markedly increase with the crack velocity and decrease with the measured temperature. In accordance with the prediction of Williams, Landel, and Ferry (WLF) rate-temperature equivalence, a master curve of tearing energy dependence of crack velocity can be well constructed using the same shift factor from the linear viscoelastic data. The scaling relation of tearing energy as a function of crack velocity can be predicted well by the rheological data according to the developed linear fracture mechanics.

Propagators for the Time-Dependent Kohn-Sham Equations: Multistep, Runge-Kutta, Exponential Runge-Kutta, and Commutator Free Magnus Methods.

Science.gov (United States)

Gómez Pueyo, Adrián; Marques, Miguel A L; Rubio, Angel; Castro, Alberto

2018-05-09

We examine various integration schemes for the time-dependent Kohn-Sham equations. Contrary to the time-dependent Schrödinger's equation, this set of equations is nonlinear, due to the dependence of the Hamiltonian on the electronic density. We discuss some of their exact properties, and in particular their symplectic structure. Four different families of propagators are considered, specifically the linear multistep, Runge-Kutta, exponential Runge-Kutta, and the commutator-free Magnus schemes. These have been chosen because they have been largely ignored in the past for time-dependent electronic structure calculations. The performance is analyzed in terms of cost-versus-accuracy. The clear winner, in terms of robustness, simplicity, and efficiency is a simplified version of a fourth-order commutator-free Magnus integrator. However, in some specific cases, other propagators, such as some implicit versions of the multistep methods, may be useful.

Response statistics of rotating shaft with non-linear elastic restoring forces by path integration

Science.gov (United States)

Gaidai, Oleg; Naess, Arvid; Dimentberg, Michael

2017-07-01

Extreme statistics of random vibrations is studied for a Jeffcott rotor under uniaxial white noise excitation. Restoring force is modelled as elastic non-linear; comparison is done with linearized restoring force to see the force non-linearity effect on the response statistics. While for the linear model analytical solutions and stability conditions are available, it is not generally the case for non-linear system except for some special cases. The statistics of non-linear case is studied by applying path integration (PI) method, which is based on the Markov property of the coupled dynamic system. The Jeffcott rotor response statistics can be obtained by solving the Fokker-Planck (FP) equation of the 4D dynamic system. An efficient implementation of PI algorithm is applied, namely fast Fourier transform (FFT) is used to simulate dynamic system additive noise. The latter allows significantly reduce computational time, compared to the classical PI. Excitation is modelled as Gaussian white noise, however any kind distributed white noise can be implemented with the same PI technique. Also multidirectional Markov noise can be modelled with PI in the same way as unidirectional. PI is accelerated by using Monte Carlo (MC) estimated joint probability density function (PDF) as initial input. Symmetry of dynamic system was utilized to afford higher mesh resolution. Both internal (rotating) and external damping are included in mechanical model of the rotor. The main advantage of using PI rather than MC is that PI offers high accuracy in the probability distribution tail. The latter is of critical importance for e.g. extreme value statistics, system reliability, and first passage probability.

Time dependent non-extinction probability for prompt critical systems

International Nuclear Information System (INIS)

Gregson, M. W.; Prinja, A. K.

2009-01-01

The time dependent non-extinction probability equation is presented for slab geometry. Numerical solutions are provided for a nested inner/outer iteration routine where the fission terms (both linear and non-linear) are updated and then held fixed over the inner scattering iteration. Time dependent results are presented highlighting the importance of the injection position and angle. The iteration behavior is also described as the steady state probability of initiation is approached for both small and large time steps. Theoretical analysis of the nested iteration scheme is shown and highlights poor numerical convergence for marginally prompt critical systems. An acceleration scheme for the outer iterations is presented to improve convergence of such systems. Theoretical analysis of the acceleration scheme is also provided and the associated decrease in computational run time addressed. (authors)

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.

Quantum optimal control theory in the linear response formalism

International Nuclear Information System (INIS)

Castro, Alberto; Tokatly, I. V.

2011-01-01

Quantum optimal control theory (QOCT) aims at finding an external field that drives a quantum system in such a way that optimally achieves some predefined target. In practice, this normally means optimizing the value of some observable, a so-called merit function. In consequence, a key part of the theory is a set of equations, which provides the gradient of the merit function with respect to parameters that control the shape of the driving field. We show that these equations can be straightforwardly derived using the standard linear response theory, only requiring a minor generalization: the unperturbed Hamiltonian is allowed to be time dependent. As a result, the aforementioned gradients are identified with certain response functions. This identification leads to a natural reformulation of QOCT in terms of the Keldysh contour formalism of the quantum many-body theory. In particular, the gradients of the merit function can be calculated using the diagrammatic technique for nonequilibrium Green's functions, which should be helpful in the application of QOCT to computationally difficult many-electron problems.

Combining Step Gradients and Linear Gradients in Density.

Science.gov (United States)

Kumar, Ashok A; Walz, Jenna A; Gonidec, Mathieu; Mace, Charles R; Whitesides, George M

2015-06-16

Combining aqueous multiphase systems (AMPS) and magnetic levitation (MagLev) provides a method to produce hybrid gradients in apparent density. AMPS—solutions of different polymers, salts, or surfactants that spontaneously separate into immiscible but predominantly aqueous phases—offer thermodynamically stable steps in density that can be tuned by the concentration of solutes. MagLev—the levitation of diamagnetic objects in a paramagnetic fluid within a magnetic field gradient—can be arranged to provide a near-linear gradient in effective density where the height of a levitating object above the surface of the magnet corresponds to its density; the strength of the gradient in effective density can be tuned by the choice of paramagnetic salt and its concentrations and by the strength and gradient in the magnetic field. Including paramagnetic salts (e.g., MnSO4 or MnCl2) in AMPS, and placing them in a magnetic field gradient, enables their use as media for MagLev. The potential to create large steps in density with AMPS allows separations of objects across a range of densities. The gradients produced by MagLev provide resolution over a continuous range of densities. By combining these approaches, mixtures of objects with large differences in density can be separated and analyzed simultaneously. Using MagLev to add an effective gradient in density also enables tuning the range of densities captured at an interface of an AMPS by simply changing the position of the container in the magnetic field. Further, by creating AMPS in which phases have different concentrations of paramagnetic ions, the phases can provide different resolutions in density. These results suggest that combining steps in density with gradients in density can enable new classes of separations based on density.

Differentiability of Palmer's linearization Theorem and converse result for density functions

OpenAIRE

Castañeda, Alvaro; Robledo, Gonzalo

2014-01-01

We study differentiability properties in a particular case of the Palmer's linearization Theorem, which states the existence of an homeomorphism $H$ between the solutions of a linear ODE system having exponential dichotomy and a quasilinear system. Indeed, if the linear system is uniformly asymptotically stable, sufficient conditions ensuring that $H$ is a $C^{2}$ preserving orientation diffeomorphism are given. As an application, we generalize a converse result of density functions for a non...

Linear dose response curves in fungi and tradescantia

International Nuclear Information System (INIS)

Unrau, P.

1999-07-01

heterozygosity (LOH) events occur because Clone 02 repairs both DSB and LCD by recombination. Clone 02 has a linear dose response for high LET radiation. Starting from the same initial yieId frequency, wild-types have a sublinear response. The sublinear response reflects a smoothly decreasing probability that 'pinks' are generated as a function of increasing high LET dose for wild-type but not Clone 02. This smoothly decreasing response would be expected for LOH in 'wild-type' humans. It reflects an increasing proportion of DNA damage being repaired by non-recombinational pathways and/or an increasing probability of cell death with increasing dose. Clone 02 at low doses and low dose rates of low LET radiation has a linear dose response, reflecting a 1/16 probability of a lesion leading to LOH, relative to high LET lesions. This differential is held to reflect: microdosimetric differences in energy deposition and, therefore, DNA damage by low and high LET radiations; the effects of lesion clustering after high LET on the probability of generating the end wild-types. While no observations have been made at very low doses and dose rates in wild-types, there is no reason to suppose that the low LET linear non-threshold dose response of Clone 02 is abnormal. The importance of the LOH somatic genetic end-point is that it reflects cancer risk in humans. The linear non-threshold low dose low LET response curves reflects either the probability that recombinational Holliday junctions are occasionally cleaved in a rare orientation to generate LOH, or the probability that low LET lesions include a small proportion of clustered events similar to high LET ionization or both. Calculations of the Poisson probability that two or more low LET lesions will be induced in the same target suggest that dose rate effects depend upon the coincidence of DNA lesions in the same target, and that the probability of LOH depends upon lesion and repair factors. But the slope of LOH in Clone 02 and all other

Linear dose response curves in fungi and tradescantia

Energy Technology Data Exchange (ETDEWEB)

Unrau, P. [Atomic Energy of Canada Ltd., Chalk River, Ontario (Canada)

1999-07-15

;pink' loss of heterozygosity (LOH) events occur because Clone 02 repairs both DSB and LCD by recombination. Clone 02 has a linear dose response for high LET radiation. Starting from the same initial yieId frequency, wild-types have a sublinear response. The sublinear response reflects a smoothly decreasing probability that 'pinks' are generated as a function of increasing high LET dose for wild-type but not Clone 02. This smoothly decreasing response would be expected for LOH in 'wild-type' humans. It reflects an increasing proportion of DNA damage being repaired by non-recombinational pathways and/or an increasing probability of cell death with increasing dose. Clone 02 at low doses and low dose rates of low LET radiation has a linear dose response, reflecting a 1/16 probability of a lesion leading to LOH, relative to high LET lesions. This differential is held to reflect: microdosimetric differences in energy deposition and, therefore, DNA damage by low and high LET radiations; the effects of lesion clustering after high LET on the probability of generating the end wild-types. While no observations have been made at very low doses and dose rates in wild-types, there is no reason to suppose that the low LET linear non-threshold dose response of Clone 02 is abnormal. The importance of the LOH somatic genetic end-point is that it reflects cancer risk in humans. The linear non-threshold low dose low LET response curves reflects either the probability that recombinational Holliday junctions are occasionally cleaved in a rare orientation to generate LOH, or the probability that low LET lesions include a small proportion of clustered events similar to high LET ionization or both. Calculations of the Poisson probability that two or more low LET lesions will be induced in the same target suggest that dose rate effects depend upon the coincidence of DNA lesions in the same target, and that the probability of LOH depends upon lesion and repair factors. But the

Application of the Real-Time Time-Dependent Density Functional Theory to Excited-State Dynamics of Molecules and 2D Materials

Science.gov (United States)

Miyamoto, Yoshiyuki; Rubio, Angel

2018-04-01

We review our recent developments in the ab initio simulation of excited-state dynamics within the framework of time-dependent density functional theory (TDDFT). Our targets range from molecules to 2D materials, although the methods are general and can be applied to any other finite and periodic systems. We discuss examples of excited-state dynamics obtained by real-time TDDFT coupled with molecular dynamics (MD) and the Ehrenfest approximation, including photoisomerization in molecules, photoenhancement of the weak interatomic attraction of noble gas atoms, photoenhancement of the weak interlayer interaction of 2D materials, pulse-laser-induced local bond breaking of adsorbed atoms on 2D sheets, modulation of UV light intensity by graphene nanoribbons at terahertz frequencies, and collision of high-speed ions with the 2D material to simulate the images taken by He ion microscopy. We illustrate how the real-time TDDFT approach is useful for predicting and understanding non-equilibrium dynamics in condensed matter. We also discuss recent developments that address the excited-state dynamics of systems out of equilibrium and future challenges in this fascinating field of research.

Time-frequency energy density precipitation method for time-of-flight extraction of narrowband Lamb wave detection signals

Energy Technology Data Exchange (ETDEWEB)

Zhang, Y., E-mail: thuzhangyu@foxmail.com; Huang, S. L., E-mail: huangsling@tsinghua.edu.cn; Wang, S.; Zhao, W. [State Key Laboratory of Power Systems, Department of Electrical Engineering, Tsinghua University, Beijing 100084 (China)

2016-05-15

The time-of-flight of the Lamb wave provides an important basis for defect evaluation in metal plates and is the input signal for Lamb wave tomographic imaging. However, the time-of-flight can be difficult to acquire because of the Lamb wave dispersion characteristics. This work proposes a time-frequency energy density precipitation method to accurately extract the time-of-flight of narrowband Lamb wave detection signals in metal plates. In the proposed method, a discrete short-time Fourier transform is performed on the narrowband Lamb wave detection signals to obtain the corresponding discrete time-frequency energy density distribution. The energy density values at the center frequency for all discrete time points are then calculated by linear interpolation. Next, the time-domain energy density curve focused on that center frequency is precipitated by least squares fitting of the calculated energy density values. Finally, the peak times of the energy density curve obtained relative to the initial pulse signal are extracted as the time-of-flight for the narrowband Lamb wave detection signals. An experimental platform is established for time-of-flight extraction of narrowband Lamb wave detection signals, and sensitivity analysis of the proposed time-frequency energy density precipitation method is performed in terms of propagation distance, dispersion characteristics, center frequency, and plate thickness. For comparison, the widely used Hilbert–Huang transform method is also implemented for time-of-flight extraction. The results show that the time-frequency energy density precipitation method can accurately extract the time-of-flight with relative error of <1% and thus can act as a universal time-of-flight extraction method for narrowband Lamb wave detection signals.

Time-frequency energy density precipitation method for time-of-flight extraction of narrowband Lamb wave detection signals

International Nuclear Information System (INIS)

Zhang, Y.; Huang, S. L.; Wang, S.; Zhao, W.

2016-01-01

The time-of-flight of the Lamb wave provides an important basis for defect evaluation in metal plates and is the input signal for Lamb wave tomographic imaging. However, the time-of-flight can be difficult to acquire because of the Lamb wave dispersion characteristics. This work proposes a time-frequency energy density precipitation method to accurately extract the time-of-flight of narrowband Lamb wave detection signals in metal plates. In the proposed method, a discrete short-time Fourier transform is performed on the narrowband Lamb wave detection signals to obtain the corresponding discrete time-frequency energy density distribution. The energy density values at the center frequency for all discrete time points are then calculated by linear interpolation. Next, the time-domain energy density curve focused on that center frequency is precipitated by least squares fitting of the calculated energy density values. Finally, the peak times of the energy density curve obtained relative to the initial pulse signal are extracted as the time-of-flight for the narrowband Lamb wave detection signals. An experimental platform is established for time-of-flight extraction of narrowband Lamb wave detection signals, and sensitivity analysis of the proposed time-frequency energy density precipitation method is performed in terms of propagation distance, dispersion characteristics, center frequency, and plate thickness. For comparison, the widely used Hilbert–Huang transform method is also implemented for time-of-flight extraction. The results show that the time-frequency energy density precipitation method can accurately extract the time-of-flight with relative error of <1% and thus can act as a universal time-of-flight extraction method for narrowband Lamb wave detection signals.

Linear response coupled cluster theory with the polarizable continuum model within the singles approximation for the solvent response

Science.gov (United States)

Caricato, Marco

2018-04-01

We report the theory and the implementation of the linear response function of the coupled cluster (CC) with the single and double excitations method combined with the polarizable continuum model of solvation, where the correlation solvent response is approximated with the perturbation theory with energy and singles density (PTES) scheme. The singles name is derived from retaining only the contribution of the CC single excitation amplitudes to the correlation density. We compare the PTES working equations with those of the full-density (PTED) method. We then test the PTES scheme on the evaluation of excitation energies and transition dipoles of solvated molecules, as well as of the isotropic polarizability and specific rotation. Our results show a negligible difference between the PTED and PTES schemes, while the latter affords a significantly reduced computational cost. This scheme is general and can be applied to any solvation model that includes mutual solute-solvent polarization, including explicit models. Therefore, the PTES scheme is a competitive approach to compute response properties of solvated systems using CC methods.

How Parallel Are Excited State Potential Energy Surfaces from Time-Independent and Time-Dependent DFT? A BODIPY Dye Case Study.

Science.gov (United States)

Komoto, Keenan T; Kowalczyk, Tim

2016-10-06

To support the development and characterization of chromophores with targeted photophysical properties, excited-state electronic structure calculations should rapidly and accurately predict how derivatization of a chromophore will affect its excitation and emission energies. This paper examines whether a time-independent excited-state density functional theory (DFT) approach meets this need through a case study of BODIPY chromophore photophysics. A restricted open-shell Kohn-Sham (ROKS) treatment of the S 1 excited state of BODIPY dyes is contrasted with linear-response time-dependent density functional theory (TDDFT). Vertical excitation energies predicted by the two approaches are remarkably different due to overestimation by TDDFT and underestimation by ROKS relative to experiment. Overall, ROKS with a standard hybrid functional provides the more accurate description of the S 1 excited state of BODIPY dyes, but excitation energies computed by the two methods are strongly correlated. The two approaches also make similar predictions of shifts in the excitation energy upon functionalization of the chromophore. TDDFT and ROKS models of the S 1 potential energy surface are then examined in detail for a representative BODIPY dye through molecular dynamics sampling on both model surfaces. We identify the most significant differences in the sampled surfaces and analyze these differences along selected normal modes. Differences between ROKS and TDDFT descriptions of the S 1 potential energy surface for this BODIPY derivative highlight the continuing need for validation of widely used approximations in excited state DFT through experimental benchmarking and comparison to ab initio reference data.

Semi-analog Monte Carlo (SMC) method for time-dependent non-linear three-dimensional heterogeneous radiative transfer problems

International Nuclear Information System (INIS)

Yun, Sung Hwan

2004-02-01

Radiative transfer is a complex phenomenon in which radiation field interacts with material. This thermal radiative transfer phenomenon is composed of two equations which are the balance equation of photons and the material energy balance equation. The two equations involve non-linearity due to the temperature and that makes the radiative transfer equation more difficult to solve. During the last several years, there have been many efforts to solve the non-linear radiative transfer problems by Monte Carlo method. Among them, it is known that Semi-Analog Monte Carlo (SMC) method developed by Ahrens and Larsen is accurate regard-less of the time step size in low temperature region. But their works are limited to one-dimensional, low temperature problems. In this thesis, we suggest some method to remove their limitations in the SMC method and apply to the more realistic problems. An initially cold problem was solved over entire temperature region by using piecewise linear interpolation of the heat capacity, while heat capacity is still fitted as a cubic curve within the lowest temperature region. If we assume the heat capacity to be linear in each temperature region, the non-linearity still remains in the radiative transfer equations. We then introduce the first-order Taylor expansion to linearize the non-linear radiative transfer equations. During the linearization procedure, absorption-reemission phenomena may be described by a conventional reemission time sampling scheme which is similar to the repetitive sampling scheme in particle transport Monte Carlo method. But this scheme causes significant stochastic errors, which necessitates many histories. Thus, we present a new reemission time sampling scheme which reduces stochastic errors by storing the information of absorption times. The results of the comparison of the two schemes show that the new scheme has less stochastic errors. Therefore, the improved SMC method is able to solve more realistic problems with

Dependence of the time-constant of a fuel rod on different design and operational parameters

International Nuclear Information System (INIS)

Elenkov, D.; Lassmann, K.; Schubert, A.; Laar, J. van de

2001-01-01

The temperature response during a reactor shutdown has been measured for many years in the OECD-Halden Project. It has been shown that the complicated shutdown processes can be characterized by a time constant τ which depends on different fuel design and operational parameters, such as fuel geometry, gap size, fill gas pressure and composition, burnup and linear heat rate. In the paper the concept of a time constant is analyzed and the dependence of the time constant on various parameters is investigated analytically. Measured time constants for different designs and conditions are compared with those derived from calculations of the TRANSURANUS code. Employing standard models results in a systematic underprediction of the time constant, i.e. the heat transfer during shutdown is overestimated. (author)

Time dependence of the field energy densities surrounding sources: Application to scalar mesons near point sources and to electromagnetic fields near molecules

International Nuclear Information System (INIS)

Persico, F.; Power, E.A.

1987-01-01

The time dependence of the dressing-undressing process, i.e., the acquiring or losing by a source of a boson field intensity and hence of a field energy density in its neighborhood, is considered by examining some simple soluble models. First, the loss of the virtual field is followed in time when a point source is suddenly decoupled from a neutral scalar meson field. Second, an initially bare point source acquires a virtual meson cloud as the coupling is switched on. The third example is that of an initially bare molecule interacting with the vacuum of the electromagnetic field to acquire a virtual photon cloud. In all three cases the dressing-undressing is shown to take place within an expanding sphere of radius r = ct centered at the source. At each point in space the energy density tends, for large times, to that of the ground state of the total system. Differences in the time dependence of the dressing between the massive scalar field and the massless electromagnetic field are discussed. The results are also briefly discussed in the light of Feinberg's ideas on the nature of half-dressed states in quantum field theory

Real-time control of the plasma density profile on ASDEX upgrade

International Nuclear Information System (INIS)

Mlynek, Alexander

2010-01-01

chosen, which permits a very localized power deposition in the plasma center. As a coupling mechanism between temperature profile and density profile exists, central heating effects a central flattening or peaking of the density profile, depending on the type of discharge. This effect was successfully exploited for feedback control of the shape of the density profile. The last part of this thesis work investigates this coupling mechanism between temperature and density in more detail, especially with respect to the temporal behavior in response to sudden changes in the central heating power. Here, a hysteresis loop in the local density-temperature diagram is observed. With the help of a simple numerical model, it is finally shown that, based on the transport equations for heat and particles, the occurrence of such a hysteresis loop is expected. In particular, the results indicate a temperature dependence of the particle inwards drift. (orig.)

Thermospheric mass density variations during geomagnetic storms and a prediction model based on the merging electric field

Science.gov (United States)

Liu, R.; Lühr, H.; Doornbos, E.; Ma, S.-Y.

2010-09-01

With the help of four years (2002-2005) of CHAMP accelerometer data we have investigated the dependence of low and mid latitude thermospheric density on the merging electric field, Em, during major magnetic storms. Altogether 30 intensive storm events (Dstmineffect in order to obtain good results for magnetic storms of all activity levels. The memory effect of the thermosphere is accounted for by a weighted integration of Em over the past 3 h. In addition, a lag time of the mass density response to solar wind input of 0 to 4.5 h depending on latitude and local time is considered. A linear model using the preconditioned color: #000;">Em as main controlling parameter for predicting mass density changes during magnetic storms is developed: ρ=0.5 color: #000;">Em + ρamb, where ρamb is based on the mean density during the quiet day before the storm. We show that this simple relation predicts all storm-induced mass density variations at CHAMP altitude fairly well especially if orbital averages are considered.

Testing For The Linearity of Responses To Multiple Anthropogenic Climate Forcings

Science.gov (United States)

Forest, C. E.; Stone, P. H.; Sokolov, A. P.

To test whether climate forcings are additive, we compare climate model simulations in which anthropogenic forcings are applied individually and in combination. Tests are performed with different values for climate system properties (climate sensitivity and rate of heat uptake by the deep ocean) as well as for different strengths of the net aerosol forcing, thereby testing for the dependence of linearity on these properties. The MIT 2D Land-Ocean Climate Model used in this study consists of a zonally aver- aged statistical-dynamical atmospheric model coupled to a mixed-layer Q-flux ocean model, with heat anomalies diffused into the deep ocean. Following our previous stud- ies, the anthropogenic forcings are the changes in concentrations of greenhouse gases (1860-1995), sulfate aerosol (1860-1995), and stratospheric and tropospheric ozone (1979-1995). The sulfate aerosol forcing is applied as a surface albedo change. For an aerosol forcing of -1.0 W/m2 and an effective ocean diffusitivity of 2.5 cm2/s, the nonlinearity of the response of global-mean surface temperatures to the combined forcing shows a strong dependence on climate sensitivity. The fractional change in decadal averages ([(TG + TS + TO) - TGSO]/TGSO) for the 1986-1995 period compared to pre-industrial times are 0.43, 0.90, and 1.08 with climate sensitiv- ities of 3.0, 4.5, and 6.2 C, respectively. The values of TGSO for these three cases o are 0.52, 0.62, and 0.76 C. The dependence of linearity on climate system properties, o the role of climate system feedbacks, and the implications for the detection of climate system's response to individual forcings will be presented. Details of the model and forcings can be found at http://web.mit.edu/globalchange/www/.

Primordial black holes in linear and non-linear regimes

Energy Technology Data Exchange (ETDEWEB)

Allahyari, Alireza; Abolhasani, Ali Akbar [Department of Physics, Sharif University of Technology, Tehran (Iran, Islamic Republic of); Firouzjaee, Javad T., E-mail: allahyari@physics.sharif.edu, E-mail: j.taghizadeh.f@ipm.ir [School of Astronomy, Institute for Research in Fundamental Sciences (IPM), P.O. Box 19395-5531, Tehran (Iran, Islamic Republic of)

2017-06-01

We revisit the formation of primordial black holes (PBHs) in the radiation-dominated era for both linear and non-linear regimes, elaborating on the concept of an apparent horizon. Contrary to the expectation from vacuum models, we argue that in a cosmological setting a density fluctuation with a high density does not always collapse to a black hole. To this end, we first elaborate on the perturbation theory for spherically symmetric space times in the linear regime. Thereby, we introduce two gauges. This allows to introduce a well defined gauge-invariant quantity for the expansion of null geodesics. Using this quantity, we argue that PBHs do not form in the linear regime irrespective of the density of the background. Finally, we consider the formation of PBHs in non-linear regimes, adopting the spherical collapse picture. In this picture, over-densities are modeled by closed FRW models in the radiation-dominated era. The difference of our approach is that we start by finding an exact solution for a closed radiation-dominated universe. This yields exact results for turn-around time and radius. It is important that we take the initial conditions from the linear perturbation theory. Additionally, instead of using uniform Hubble gauge condition, both density and velocity perturbations are admitted in this approach. Thereby, the matching condition will impose an important constraint on the initial velocity perturbations δ {sup h} {sub 0} = −δ{sub 0}/2. This can be extended to higher orders. Using this constraint, we find that the apparent horizon of a PBH forms when δ > 3 at turn-around time. The corrections also appear from the third order. Moreover, a PBH forms when its apparent horizon is outside the sound horizon at the re-entry time. Applying this condition, we infer that the threshold value of the density perturbations at horizon re-entry should be larger than δ {sub th} > 0.7.

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

Single-particle energies and density of states in density functional theory

Science.gov (United States)

van Aggelen, H.; Chan, G. K.-L.

2015-07-01

Time-dependent density functional theory (TD-DFT) is commonly used as the foundation to obtain neutral excited states and transition weights in DFT, but does not allow direct access to density of states and single-particle energies, i.e. ionisation energies and electron affinities. Here we show that by extending TD-DFT to a superfluid formulation, which involves operators that break particle-number symmetry, we can obtain the density of states and single-particle energies from the poles of an appropriate superfluid response function. The standard Kohn- Sham eigenvalues emerge as the adiabatic limit of the superfluid response under the assumption that the exchange- correlation functional has no dependence on the superfluid density. The Kohn- Sham eigenvalues can thus be interpreted as approximations to the ionisation energies and electron affinities. Beyond this approximation, the formalism provides an incentive for creating a new class of density functionals specifically targeted at accurate single-particle eigenvalues and bandgaps.

Long-time evolution of a low-density ion beam

International Nuclear Information System (INIS)

Zachary, A.L.; Cohen, B.I.; Max, C.E.; Arons, J.

1989-01-01

With a new, orbit-averaged hybrid computer simulation code, we study a cold, fast low-density ion beam which propagates along the ambient magnetic field as it interacts with a much denser fluid background. We examine the character of the interactions as we vary the ion beam density relative to the background density over the range 1 x 10/sup -5/ to 3 x 10/sup -3/. The low beam density simulations may not be directly observable upstream of the Earth's bow shock, but they are included to help develop an understanding of the results seen in the simulations with high-beam density. However, our highest density simulation falls within the range of solar wind data. All the simulations, regardless of the relative beam density, show three distinct phases: (1) an early or ''linear'' phase; (2) an intermediate or ''trapping'' phase; and (3) a late or ''decorrelation'' phase. In the early phase, the beam excites a nearly monochromatic Alfven wave whose amplitude grows exponentially at a rate given by linear perturbation theory. The wave amplitude saturates when the linear growth rate is of the order of the trapping frequency

Time and Memory Efficient Online Piecewise Linear Approximation of Sensor Signals.

Science.gov (United States)

Grützmacher, Florian; Beichler, Benjamin; Hein, Albert; Kirste, Thomas; Haubelt, Christian

2018-05-23

Piecewise linear approximation of sensor signals is a well-known technique in the fields of Data Mining and Activity Recognition. In this context, several algorithms have been developed, some of them with the purpose to be performed on resource constrained microcontroller architectures of wireless sensor nodes. While microcontrollers are usually constrained in computational power and memory resources, all state-of-the-art piecewise linear approximation techniques either need to buffer sensor data or have an execution time depending on the segment’s length. In the paper at hand, we propose a novel piecewise linear approximation algorithm, with a constant computational complexity as well as a constant memory complexity. Our proposed algorithm’s worst-case execution time is one to three orders of magnitude smaller and its average execution time is three to seventy times smaller compared to the state-of-the-art Piecewise Linear Approximation (PLA) algorithms in our experiments. In our evaluations, we show that our algorithm is time and memory efficient without sacrificing the approximation quality compared to other state-of-the-art piecewise linear approximation techniques, while providing a maximum error guarantee per segment, a small parameter space of only one parameter, and a maximum latency of one sample period plus its worst-case execution time.

Non-linear time variant model intended for polypyrrole-based actuators

Science.gov (United States)

Farajollahi, Meisam; Madden, John D. W.; Sassani, Farrokh

2014-03-01

Polypyrrole-based actuators are of interest due to their biocompatibility, low operation voltage and relatively high strain and force. Modeling and simulation are very important to predict the behaviour of each actuator. To develop an accurate model, we need to know the electro-chemo-mechanical specifications of the Polypyrrole. In this paper, the non-linear time-variant model of Polypyrrole film is derived and proposed using a combination of an RC transmission line model and a state space representation. The model incorporates the potential dependent ionic conductivity. A function of ionic conductivity of Polypyrrole vs. local charge is proposed and implemented in the non-linear model. Matching of the measured and simulated electrical response suggests that ionic conductivity of Polypyrrole decreases significantly at negative potential vs. silver/silver chloride and leads to reduced current in the cyclic voltammetry (CV) tests. The next stage is to relate the distributed charging of the polymer to actuation via the strain to charge ratio. Further work is also needed to identify ionic and electronic conductivities as well as capacitance as a function of oxidation state so that a fully predictive model can be created.

Exact solutions to the supply chain equations for arbitrary, time-dependent demands

DEFF Research Database (Denmark)

Warburton, Roger D.H.; Hodgson, J.P.E.; Nielsen, Erland Hejn

2014-01-01

, so users can determine the inventory behavior to any desired precision. To illustrate, we solve the equations for a non-linear, quadratic time-dependence in the demand. For practical use, only a few terms in the series are required, a proposition illustrated by the For All Practical Purposes (FAPP......We study the impact on inventory of an unexpected, non-linear, time-dependent demand and present the exact solutions over time to the supply chain equations without requiring any approximations. We begin by imposing a boundary condition of stability at infinity, from which we derive expressions...... for the estimated demand and the target work in progress when the demand is time-dependent. The resulting inventory equation is solved in terms of the Lambert modes with all of the demand non-linearities confined to the pre-shape function. The series solution is exact, and all terms are reasonably easy to calculate...

Numerical studies of time-independent and time-dependent scattering by several elliptical cylinders

Science.gov (United States)

Nigsch, Martin

2007-07-01

A numerical solution to the problem of time-dependent scattering by an array of elliptical cylinders with parallel axes is presented. The solution is an exact one, based on the separation-of-variables technique in the elliptical coordinate system, the addition theorem for Mathieu functions, and numerical integration. Time-independent solutions are described by a system of linear equations of infinite order which are truncated for numerical computations. Time-dependent solutions are obtained by numerical integration involving a large number of these solutions. First results of a software package generating these solutions are presented: wave propagation around three impenetrable elliptical scatterers. As far as we know, this method described has never been used for time-dependent multiple scattering.