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

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

DEFF Research Database (Denmark)

Walter, Michael; Häkkinen, Hannu; Lehtovaara, Lauri

2008-01-01

We present the implementation of the time-dependent density-functional theory both in linear-response and in time-propagation formalisms using the projector augmented-wave method in real-space grids. The two technically very different methods are compared in the linear-response regime where we...

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

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.

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...

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

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

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

Science.gov (United States)

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

2012-06-01

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

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

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.

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

Science.gov (United States)

Dittmann, Niklas; Splettstoesser, Janine; Helbig, Nicole

2018-03-01

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

Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory

Energy Technology Data Exchange (ETDEWEB)

Bowman, David N. [Department of Chemistry; Supercomputing Institute and Chemical Theory Center; University of Minnesota; Minneapolis; USA; Asher, Jason C. [Department of Chemistry; Supercomputing Institute and Chemical Theory Center; University of Minnesota; Minneapolis; USA; Fischer, Sean A. [William R. Wiley Environmental Molecular Sciences Laboratory; Pacific Northwest National Laboratory; P.O. Box 999; Richland; USA; Cramer, Christopher J. [Department of Chemistry; Supercomputing Institute and Chemical Theory Center; University of Minnesota; Minneapolis; USA; Govind, Niranjan [William R. Wiley Environmental Molecular Sciences Laboratory; Pacific Northwest National Laboratory; P.O. Box 999; Richland; USA

2017-01-01

Threemeso-substituted tetrapyridyl porphyrins (free base, Ni(ii), and Cu(ii)) were investigated for their optical limiting (OL) capabilities using real-time (RT-), linear-response (LR-), and quadratic-response (QR-) time-dependent density functional theory (TDDFT) methods.

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.)

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.

A time-dependent event tree technique for modelling recovery operations

International Nuclear Information System (INIS)

Kohut, P.; Fitzpatrick, R.

1991-01-01

The development of a simplified time dependent event tree methodology is presented. The technique is especially applicable to describe recovery operations in nuclear reactor accident scenarios initiated by support system failures. The event tree logic is constructed using time dependent top events combined with a damage function that contains information about the final state time behavior of the reactor core. Both the failure and the success states may be utilized for the analysis. The method is illustrated by modeling the loss of service water function with special emphasis on the RCP [reactor coolant pump] seal LOCA [loss of coolant accident] scenario. 5 refs., 2 figs., 2 tabs

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.

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

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)

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.

Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel

Energy Technology Data Exchange (ETDEWEB)

Rebolini, Elisa, E-mail: elisa.rebolini@kjemi.uio.no; Toulouse, Julien, E-mail: julien.toulouse@upmc.fr [Laboratoire de Chimie Théorique, Sorbonne Universités, UPMC Univ Paris 06, CNRS, 4 place Jussieu, F-75005 Paris (France)

2016-03-07

We present a range-separated linear-response time-dependent density-functional theory (TDDFT) which combines a density-functional approximation for the short-range response kernel and a frequency-dependent second-order Bethe-Salpeter approximation for the long-range response kernel. This approach goes beyond the adiabatic approximation usually used in linear-response TDDFT and aims at improving the accuracy of calculations of electronic excitation energies of molecular systems. A detailed derivation of the frequency-dependent second-order Bethe-Salpeter correlation kernel is given using many-body Green-function theory. Preliminary tests of this range-separated TDDFT method are presented for the calculation of excitation energies of the He and Be atoms and small molecules (H{sub 2}, N{sub 2}, CO{sub 2}, H{sub 2}CO, and C{sub 2}H{sub 4}). The results suggest that the addition of the long-range second-order Bethe-Salpeter correlation kernel overall slightly improves the excitation energies.

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.

Propagators for the time-dependent Kohn-Sham equations

International Nuclear Information System (INIS)

Castro, Alberto; Marques, Miguel A. L.; Rubio, Angel

2004-01-01

In this paper we address the problem of the numerical integration of the time-dependent Schroedinger equation i∂ t φ=Hφ. In particular, we are concerned with the important case where H is the self-consistent Kohn-Sham Hamiltonian that stems from time-dependent functional theory. As the Kohn-Sham potential depends parametrically on the time-dependent density, H is in general time dependent, even in the absence of an external time-dependent field. The present analysis also holds for the description of the excited state dynamics of a many-electron system under the influence of arbitrary external time-dependent electromagnetic fields. Our discussion is separated in two parts: (i) First, we look at several algorithms to approximate exp(A), where A is a time-independent operator [e.g., A=-iΔtH(τ) for some given time τ]. In particular, polynomial expansions, projection in Krylov subspaces, and split-operator methods are investigated. (ii) We then discuss different approximations for the time-evolution operator, such as the midpoint and implicit rules, and Magnus expansions. Split-operator techniques can also be modified to approximate the full time-dependent propagator. As the Hamiltonian is time dependent, problem (ii) is not equivalent to (i). All these techniques have been implemented and tested in our computer code OCTOPUS, but can be of general use in other frameworks and implementations

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.

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

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

International Nuclear Information System (INIS)

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

2012-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2016-05-28

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

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.

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.

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

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.

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.

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 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.

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.

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.

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.

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.

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).

Error Analysis of a Fractional Time-Stepping Technique for Incompressible Flows with Variable Density

KAUST Repository

Guermond, J.-L.; Salgado, Abner J.

2011-01-01

In this paper we analyze the convergence properties of a new fractional time-stepping technique for the solution of the variable density incompressible Navier-Stokes equations. The main feature of this method is that, contrary to other existing algorithms, the pressure is determined by just solving one Poisson equation per time step. First-order error estimates are proved, and stability of a formally second-order variant of the method is established. © 2011 Society for Industrial and Applied Mathematics.

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.

Imaginary time density-density correlations for two-dimensional electron gases at high density

Energy Technology Data Exchange (ETDEWEB)

Motta, M.; Galli, D. E. [Dipartimento di Fisica, Università degli Studi di Milano, Via Celoria 16, 20133 Milano (Italy); Moroni, S. [IOM-CNR DEMOCRITOS National Simulation Center and SISSA, Via Bonomea 265, 34136 Trieste (Italy); Vitali, E. [Department of Physics, College of William and Mary, Williamsburg, Virginia 23187-8795 (United States)

2015-10-28

We evaluate imaginary time density-density correlation functions for two-dimensional homogeneous electron gases of up to 42 particles in the continuum using the phaseless auxiliary field quantum Monte Carlo method. We use periodic boundary conditions and up to 300 plane waves as basis set elements. We show that such methodology, once equipped with suitable numerical stabilization techniques necessary to deal with exponentials, products, and inversions of large matrices, gives access to the calculation of imaginary time correlation functions for medium-sized systems. We discuss the numerical stabilization techniques and the computational complexity of the methodology and we present the limitations related to the size of the systems on a quantitative basis. We perform the inverse Laplace transform of the obtained density-density correlation functions, assessing the ability of the phaseless auxiliary field quantum Monte Carlo method to evaluate dynamical properties of medium-sized homogeneous fermion systems.

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.

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.)

Modeling L2,3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory.

Science.gov (United States)

Kasper, Joseph M; Lestrange, Patrick J; Stetina, Torin F; Li, Xiaosong

2018-04-10

X-ray absorption spectroscopy is a powerful technique to probe local electronic and nuclear structure. There has been extensive theoretical work modeling K-edge spectra from first principles. However, modeling L-edge spectra directly with density functional theory poses a unique challenge requiring further study. Spin-orbit coupling must be included in the model, and a noncollinear density functional theory is required. Using the real-time exact two-component method, we are able to variationally include one-electron spin-orbit coupling terms when calculating the absorption spectrum. The abilities of different basis sets and density functionals to model spectra for both closed- and open-shell systems are investigated using SiCl 4 and three transition metal complexes, TiCl 4 , CrO 2 Cl 2 , and [FeCl 6 ] 3- . Although we are working in the real-time framework, individual molecular orbital transitions can still be recovered by projecting the density onto the ground state molecular orbital space and separating contributions to the time evolving dipole moment.

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)

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

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.

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.

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

International Nuclear Information System (INIS)

Appel, H.

2007-05-01

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

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

Energy Technology Data Exchange (ETDEWEB)

Appel, H.

2007-05-15

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

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

Scattering of a proton with the Li{sub 4} cluster: Non-adiabatic molecular dynamics description based on time-dependent density-functional theory

Energy Technology Data Exchange (ETDEWEB)

Castro, A., E-mail: acastro@bifi.es [Institute for Biocomputation and Physics of Complex Systems (BIFI) and Zaragoza Scientific Center for Advanced Modelling (ZCAM), University of Zaragoza, 50018 Zaragoza (Spain); Isla, M. [Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, 47005 Valladolid (Spain); Martinez, Jose I. [Departamento de Fisica Teorica de la Materia Condensada, Universidad Autonoma de Madrid, ES-28049 Madrid (Spain); Alonso, J.A. [Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, 47005 Valladolid (Spain)

2012-05-03

Graphical abstract: Two trajectories for the collision of a proton with the Lithium tetramer. On the left, the proton is scattered away, and a Li{sub 2} molecule plus two isolated Lithium atoms result. On the right, the proton is captured and a LiH molecule is created. Highlights: Black-Right-Pointing-Pointer Scattering of a proton with Lithium clusters described from first principles. Black-Right-Pointing-Pointer Description based on non-adiabatic molecular dynamics. Black-Right-Pointing-Pointer The electronic structure is described with time-dependent density-functional theory. Black-Right-Pointing-Pointer The method allows to discern reaction channels depending on initial parameters. - Abstract: We have employed non-adiabatic molecular dynamics based on time-dependent density-functional theory to characterize the scattering behavior of a proton with the Li{sub 4} cluster. This technique assumes a classical approximation for the nuclei, effectively coupled to the quantum electronic system. This time-dependent theoretical framework accounts, by construction, for possible charge transfer and ionization processes, as well as electronic excitations, which may play a role in the non-adiabatic regime. We have varied the incidence angles in order to analyze the possible reaction patterns. The initial proton kinetic energy of 10 eV is sufficiently high to induce non-adiabatic effects. For all the incidence angles considered the proton is scattered away, except in one interesting case in which one of the Lithium atoms captures it, forming a LiH molecule. This theoretical formalism proves to be a powerful, effective and predictive tool for the analysis of non-adiabatic processes at the nanoscale.

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

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.

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.

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

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.

3D CT cerebral angiography technique using a 320-detector machine with a time–density curve and low contrast medium volume: Comparison with fixed time delay technique

International Nuclear Information System (INIS)

Das, K.; Biswas, S.; Roughley, S.; Bhojak, M.; Niven, S.

2014-01-01

Aim: To describe a cerebral computed tomography angiography (CTA) technique using a 320-detector CT machine and a small contrast medium volume (35 ml, 15 ml for test bolus). Also, to compare the quality of these images with that of the images acquired using a larger contrast medium volume (90 or 120 ml) and a fixed time delay (FTD) of 18 s using a 16-detector CT machine. Materials and methods: Cerebral CTA images were acquired using a 320-detector machine by synchronizing the scanning time with the time of peak enhancement as determined from the time–density curve (TDC) using a test bolus dose. The quality of CTA images acquired using this technique was compared with that obtained using a FTD of 18 s (by 16-detector CT), retrospectively. Average densities in four different intracranial arteries, overall opacification of arteries, and the degree of venous contamination were graded and compared. Results: Thirty-eight patients were scanned using the TDC technique and 40 patients using the FTD technique. The arterial densities achieved by the TDC technique were higher (significant for supraclinoid and basilar arteries, p < 0.05). The proportion of images deemed as having “good” arterial opacification was 95% for TDC and 90% for FTD. The degree of venous contamination was significantly higher in images produced by the FTD technique (p < 0.001%). Conclusion: Good diagnostic quality CTA images with significant reduction of venous contamination can be achieved with a low contrast medium dose using a 320-detector machine by coupling the time of data acquisition with the time of peak enhancement

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

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...

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.

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.

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.

A mechanistic analysis of density dependence in algal population dynamics

Directory of Open Access Journals (Sweden)

Adrian eBorlestean

2015-04-01

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

The constrained discrete-time state-dependent Riccati equation technique for uncertain nonlinear systems

Science.gov (United States)

Chang, Insu

The objective of the thesis is to introduce a relatively general nonlinear controller/estimator synthesis framework using a special type of the state-dependent Riccati equation technique. The continuous time state-dependent Riccati equation (SDRE) technique is extended to discrete-time under input and state constraints, yielding constrained (C) discrete-time (D) SDRE, referred to as CD-SDRE. For the latter, stability analysis and calculation of a region of attraction are carried out. The derivation of the D-SDRE under state-dependent weights is provided. Stability of the D-SDRE feedback system is established using Lyapunov stability approach. Receding horizon strategy is used to take into account the constraints on D-SDRE controller. Stability condition of the CD-SDRE controller is analyzed by using a switched system. The use of CD-SDRE scheme in the presence of constraints is then systematically demonstrated by applying this scheme to problems of spacecraft formation orbit reconfiguration under limited performance on thrusters. Simulation results demonstrate the efficacy and reliability of the proposed CD-SDRE. The CD-SDRE technique is further investigated in a case where there are uncertainties in nonlinear systems to be controlled. First, the system stability under each of the controllers in the robust CD-SDRE technique is separately established. The stability of the closed-loop system under the robust CD-SDRE controller is then proven based on the stability of each control system comprising switching configuration. A high fidelity dynamical model of spacecraft attitude motion in 3-dimensional space is derived with a partially filled fuel tank, assumed to have the first fuel slosh mode. The proposed robust CD-SDRE controller is then applied to the spacecraft attitude control system to stabilize its motion in the presence of uncertainties characterized by the first fuel slosh mode. The performance of the robust CD-SDRE technique is discussed. Subsequently

The importance of spatial models for estimating the strength of density dependence

DEFF Research Database (Denmark)

Thorson, James T.; Skaug, Hans J.; Kristensen, Kasper

2014-01-01

the California Coast. In this case, the nonspatial model estimates implausible oscillatory dynamics on an annual time scale, while the spatial model estimates strong autocorrelation and is supported by model selection tools. We conclude by discussing the importance of improved data archiving techniques, so...... that spatial models can be used to re-examine classic questions regarding the presence and strength of density dependence in wild populations Read More: http://www.esajournals.org/doi/abs/10.1890/14-0739.1...

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

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.

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

Science.gov (United States)

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

2011-02-21

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

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.

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.

A numerical approach to the time dependent neutron flux using the Laplace transform technique

International Nuclear Information System (INIS)

El-Demerdash, A; Beynon, T.D.

1979-01-01

In this study a time dependent transport problem in which an isotopic neutron source emits a pulse of neutrons into a finite sphere has been solved by a numerical Laplace transform technique. The object has been to investigate the time behaviour of the neutron field in the moderators at times shortly after the neutron source initiation, that is in the nanosecond time period. The basis of the solution is a numercial evaluation of the Laplace transform of the flux in the linear Boltzmann equation with the use of a modified version of a steady state energy multi-group spatially dependent code. The explicit or direct inversion of the Laplace transformed flux is complicated to be solved numerically due to the ill-conditioned matrix obtained. The suggested method of solutions depends on choice of a function that satisfies the physical condition known from the neutron behaviour and that has a Laplace inversion which is analytically amenable. By employing a least square fitting procedure the function is modified in order to minimize the error in the Laplace transformed values and hence in the time dependent solution. This method has been applied satisfactorily in comparison to analytical and experimental results

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...

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

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

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

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.

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)

Applied measuring techniques for the investigation of time-dependent flow phenomena in centrifugal compressors

International Nuclear Information System (INIS)

Hass, U.; Haupt, U.; Jansen, M.; Kassens, K.; Knapp, P.; Rautenberg, M.

1978-01-01

During the past 10 years new measuring techniques have been developed for the experimental investigation of highly loaded centrifugal compressors. These measuring techniques take into account the time dependency of the fluctuating physical quantities such as pressure, temperature, and velocity. Some key points of these experimental techniques are shown and explained in this paper. An important basis for such measurements is the accurate dynamic calibration of the measuring apparatus. In addition, some problems involved analyzing measured signals are dealt with and pressure measurements and their interpretation are shown. Finally optical, acoustical and vibrational measuring procedures are described which are additionally used for the investigation of non-stationary flow phenomena. (orig.) [de

A measurement technique of time-dependent dielectric breakdown in MOS capacitors

Science.gov (United States)

Li, S. P.

1974-01-01

The statistical nature of time-dependent dielectric breakdown characteristics in MOS capacitors was evidenced by testing large numbers of capacitors fabricated on single wafers. A multipoint probe and automatic electronic visual display technique are introduced that will yield statistical results which are necessary for the investigation of temperature, electric field, thermal annealing, and radiation effects in the breakdown characteristics, and an interpretation of the physical mechanisms involved. It is shown that capacitors of area greater than 0.002 sq cm may yield worst-case results, and that a multipoint probe of capacitors of smaller sizes can be used to obtain a profile of nonuniformities in the SiO2 films.

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.

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.

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.

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...

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.

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.

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.

Novel Application of Density Estimation Techniques in Muon Ionization Cooling Experiment

Energy Technology Data Exchange (ETDEWEB)

Mohayai, Tanaz Angelina [IIT, Chicago; Snopok, Pavel [IIT, Chicago; Neuffer, David [Fermilab; Rogers, Chris [Rutherford

2017-10-12

The international Muon Ionization Cooling Experiment (MICE) aims to demonstrate muon beam ionization cooling for the first time and constitutes a key part of the R&D towards a future neutrino factory or muon collider. Beam cooling reduces the size of the phase space volume occupied by the beam. Non-parametric density estimation techniques allow very precise calculation of the muon beam phase-space density and its increase as a result of cooling. These density estimation techniques are investigated in this paper and applied in order to estimate the reduction in muon beam size in MICE under various conditions.

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.

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.)

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.

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

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...

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.

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2017-12-01

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

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.

High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory.

Science.gov (United States)

Lima, Frederico A; Bjornsson, Ragnar; Weyhermüller, Thomas; Chandrasekaran, Perumalreddy; Glatzel, Pieter; Neese, Frank; DeBeer, Serena

2013-12-28

X-ray absorption spectroscopy (XAS) is a widely used experimental technique capable of selectively probing the local structure around an absorbing atomic species in molecules and materials. When applied to heavy elements, however, the quantitative interpretation can be challenging due to the intrinsic spectral broadening arising from the decrease in the core-hole lifetime. In this work we have used high-energy resolution fluorescence detected XAS (HERFD-XAS) to investigate a series of molybdenum complexes. The sharper spectral features obtained by HERFD-XAS measurements enable a clear assignment of the features present in the pre-edge region. Time-dependent density functional theory (TDDFT) has been previously shown to predict K-pre-edge XAS spectra of first row transition metal compounds with a reasonable degree of accuracy. Here we extend this approach to molybdenum K-edge HERFD-XAS and present the necessary calibration. Modern pure and hybrid functionals are utilized and relativistic effects are accounted for using either the Zeroth Order Regular Approximation (ZORA) or the second order Douglas-Kroll-Hess (DKH2) scalar relativistic approximations. We have found that both the predicted energies and intensities are in excellent agreement with experiment, independent of the functional used. The model chosen to account for relativistic effects also has little impact on the calculated spectra. This study provides an important calibration set for future applications of molybdenum HERFD-XAS to complex catalytic systems.

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

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.

Application of interferometry and Faraday rotation techniques for density measurements on ITER

International Nuclear Information System (INIS)

Snider, R.T.; Carlstrom, T.N.; Ma, C.H.; Peebles, W.A.

1995-01-01

There is a need for real time, reliable density measurement for density control, compatible with the restricted access and radiation environment on ITER. Line average density measurements using microwave or laser interferometry techniques have proven to be robust and reliable for density control on contemporary tokamaks. In ITER, the large path length, high density and density gradients, limit the wavelength of a probing beam to shorter then about 50 microm due to refraction effects. In this paper the authors consider the design of short wavelength vibration compensated interferometers and Faraday rotation techniques for density measurements on ITER. These techniques allow operation of the diagnostics without a prohibitively large vibration isolated structure and permits the optics to be mounted directly on the radial port plugs on ITER. A beam path designed for 10.6 microm (CO2 laser) with a tangential path through the plasma allows both an interferometer and a Faraday rotation measurement of the line average density with good density resolution while avoiding refraction problems. Plasma effects on the probing beams and design tradeoffs will be discussed along with radiation and long pulse issues. A proposed layout of the diagnostic for ITER will be present

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.

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.

Exact Time-Dependent Wave Functions of a Confined Time-Dependent Harmonic Oscillator with Two Moving Boundaries

International Nuclear Information System (INIS)

Lo, C.F.

2009-01-01

By applying the standard analytical techniques of solving partial differential equations, we have obtained the exact solution in terms of the Fourier sine series to the time-dependent Schroedinger equation describing a quantum one-dimensional harmonic oscillator of time-dependent frequency confined in an infinite square well with the two walls moving along some parametric trajectories. Based upon the orthonormal basis of quasi-stationary wave functions, the exact propagator of the system has also been analytically derived. Special cases like (i) a confined free particle, (ii) a confined time-independent harmonic oscillator, and (iii) an aging oscillator are examined, and the corresponding time-dependent wave functions are explicitly determined. Besides, the approach has been extended to solve the case of a confined generalized time-dependent harmonic oscillator for some parametric moving boundaries as well. (general)

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)

Time-dependent problems in quantum-mechanical state reconstruction

International Nuclear Information System (INIS)

Leonhardt, U.; Bardroff, P. J.

1997-01-01

We study the state reconstruction of wave packets that travel in time-dependent potentials. We solve the problem for explicitly time-dependent potentials. We solve the problem for explicitly time-dependent harmonic oscillators and sketch a general adaptive technique for finding the wave function that matches and observed evolution. (authors)

Alpha particle density and energy distributions in tandem mirrors using Monte-Carlo techniques

International Nuclear Information System (INIS)

Kerns, J.A.

1986-05-01

We have simulated the alpha thermalization process using a Monte-Carlo technique, in which the alpha guiding center is followed between simulated collisions and Spitzer's collision model is used for the alpha-plasma interaction. Monte-Carlo techniques are used to determine the alpha radial birth position, the alpha particle position at a collision, and the angle scatter and dispersion at a collision. The plasma is modeled as a hot reacting core, surrounded by a cold halo plasma (T approx.50 eV). Alpha orbits that intersect the halo lose 90% of their energy to the halo electrons because of the halo drag, which is ten times greater than the drag in the core. The uneven drag across the alpha orbit also produces an outward, radial, guiding center drift. This drag drift is dependent on the plasma density and temperature radial profiles. We have modeled these profiles and have specifically studied a single-scale-length model, in which the density scale length (r/sub pD/) equals the temperature scale length (r/sub pT/), and a two-scale-length model, in which r/sub pD//r/sub pT/ = 1.1

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.)

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)

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.

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 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

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.

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.

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 dependent AN neutron transport calculations in finite media using a numerical inverse Laplace transform technique

International Nuclear Information System (INIS)

Ganapol, B.D.; Sumini, M.

1990-01-01

The time dependent space second order discrete form of the monokinetic transport equation is given an analytical solution, within the Laplace transform domain. Th A n dynamic model is presented and the general resolution procedure is worked out. The solution in the time domain is then obtained through the application of a numerical transform inversion technique. The justification of the research relies in the need to produce reliable and physically meaningful transport benchmarks for dynamic calculations. The paper is concluded by a few results followed by some physical comments

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

International Nuclear Information System (INIS)

Liu Dan-Dan; Zhang Hong

2011-01-01

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

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

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

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

Science.gov (United States)

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

2004-05-01

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

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

International Nuclear Information System (INIS)

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

2004-01-01

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

Effects of time-dependent photoionization on interstellar pickup atoms

International Nuclear Information System (INIS)

Isenberg, P.A.; Lee, M.A.

1995-01-01

We present an analytical model for the density variations of interstellar pickup ions in the solar wind due to a time-dependent variation in the photoionization rate, our model predicts a pickup ion density enhancement lasting for a time of the order of the duration of the increase plus the solar wind convection time to the observation point. If the photoionization rate returns to its initial value, this enhancement is followed by a decreased pickup ion density resulting from a depleted interstellar neutral particle density. In the absence of further variations in the photoionization rate, the pickup ion density recovers on a time which scales as the radial position of the observation point divided by the inflow speed of the neutral particles. Gradual variations in the photoionization rate result in a pickup ion density which tends to track the ionization rate, though the density variations are smoothed and delayed in time due to the solar wind convection of ions picked up at points closer to the Sun. 27 refs., 4 figs

Cluster Analysis of Time-Dependent Crystallographic Data: Direct Identification of Time-Independent Structural Intermediates

Science.gov (United States)

Kostov, Konstantin S.; Moffat, Keith

2011-01-01

The initial output of a time-resolved macromolecular crystallography experiment is a time-dependent series of difference electron density maps that displays the time-dependent changes in underlying structure as a reaction progresses. The goal is to interpret such data in terms of a small number of crystallographically refinable, time-independent structures, each associated with a reaction intermediate; to establish the pathways and rate coefficients by which these intermediates interconvert; and thereby to elucidate a chemical kinetic mechanism. One strategy toward achieving this goal is to use cluster analysis, a statistical method that groups objects based on their similarity. If the difference electron density at a particular voxel in the time-dependent difference electron density (TDED) maps is sensitive to the presence of one and only one intermediate, then its temporal evolution will exactly parallel the concentration profile of that intermediate with time. The rationale is therefore to cluster voxels with respect to the shapes of their TDEDs, so that each group or cluster of voxels corresponds to one structural intermediate. Clusters of voxels whose TDEDs reflect the presence of two or more specific intermediates can also be identified. From such groupings one can then infer the number of intermediates, obtain their time-independent difference density characteristics, and refine the structure of each intermediate. We review the principles of cluster analysis and clustering algorithms in a crystallographic context, and describe the application of the method to simulated and experimental time-resolved crystallographic data for the photocycle of photoactive yellow protein. PMID:21244840

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.

Time-dependent Cooling in Photoionized Plasma

Energy Technology Data Exchange (ETDEWEB)

Gnat, Orly, E-mail: orlyg@phys.huji.ac.il [Racah Institute of Physics, The Hebrew University, Jerusalem 91904 (Israel)

2017-02-01

I explore the thermal evolution and ionization states in gas cooling from an initially hot state in the presence of external photoionizing radiation. I compute the equilibrium and nonequilibrium cooling efficiencies, heating rates, and ion fractions for low-density gas cooling while exposed to the ionizing metagalactic background radiation at various redshifts ( z = 0 − 3), for a range of temperatures (10{sup 8}–10{sup 4} K), densities (10{sup −7}–10{sup 3} cm{sup −3}), and metallicities (10{sup −3}–2 times solar). The results indicate the existence of a threshold ionization parameter, above which the cooling efficiencies are very close to those in photoionization equilibrium (so that departures from equilibrium may be neglected), and below which the cooling efficiencies resemble those in collisional time-dependent gas cooling with no external radiation (and are thus independent of density).

Assessment of Real-Time Time-Dependent Density Functional Theory (RT-TDDFT) in Radiation Chemistry: Ionized Water Dimer.

Science.gov (United States)

Chalabala, Jan; Uhlig, Frank; Slavíček, Petr

2018-03-29

Ionization in the condensed phase and molecular clusters leads to a complicated chain of processes with coupled electron-nuclear dynamics. It is difficult to describe such dynamics with conventional nonadiabatic molecular dynamics schemes since the number of states swiftly increases as the molecular system grows. It is therefore attractive to use a direct electron and nuclear propagation such as the real-time time-dependent density functional theory (RT-TDDFT). Here we report a RT-TDDFT benchmark study on simulations of singly and doubly ionized states of a water monomer and dimer as a prototype for more complex processes in a condensed phase. We employed the RT-TDDFT based Ehrenfest molecular dynamics with a generalized gradient approximate (GGA) functional and compared it with wave-function-based surface hopping (SH) simulations. We found that the initial dynamics of a singly HOMO ionized water dimer is similar for both the RT-TDDFT/GGA and the SH simulations but leads to completely different reaction channels on a longer time scale. This failure is attributed to the self-interaction error in the GGA functionals and it can be avoided by using hybrid functionals with large fraction of exact exchange (represented here by the BHandHLYP functional). The simulations of doubly ionized states are reasonably described already at the GGA level. This suggests that the RT-TDDFT/GGA method could describe processes following the autoionization processes such as Auger emission, while its applicability to more complex processes such as intermolecular Coulombic decay remains limited.

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

Time-dependent density-functional theory simulation of local currents in pristine and single-defect zigzag graphene nanoribbons

Energy Technology Data Exchange (ETDEWEB)

He, Shenglai, E-mail: shenglai.he@vanderbilt.edu; Russakoff, Arthur; Li, Yonghui; Varga, Kálmán, E-mail: kalman.varga@vanderbilt.edu [Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235 (United States)

2016-07-21

The spatial current distribution in H-terminated zigzag graphene nanoribbons (ZGNRs) under electrical bias is investigated using time-dependent density-functional theory solved on a real-space grid. A projected complex absorbing potential is used to minimize the effect of reflection at simulation cell boundary. The calculations show that the current flows mainly along the edge atoms in the hydrogen terminated pristine ZGNRs. When a vacancy is introduced to the ZGNRs, loop currents emerge at the ribbon edge due to electrons hopping between carbon atoms of the same sublattice. The loop currents hinder the flow of the edge current, explaining the poor electric conductance observed in recent experiments.

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

Science.gov (United States)

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

2015-01-01

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

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

Directory of Open Access Journals (Sweden)

Li Yingke

2011-01-01

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

Density dependence of line intensities and application to plasma diagnostics

International Nuclear Information System (INIS)

Masai, Kuniaki.

1993-02-01

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

Time-dependent density functional theory for the charging kinetics of electric double layer containing room-temperature ionic liquids.

Science.gov (United States)

Lian, Cheng; Zhao, Shuangliang; Liu, Honglai; Wu, Jianzhong

2016-11-28

Understanding the charging kinetics of electric double layers is of fundamental importance for the design and development of novel electrochemical devices such as supercapacitors and field-effect transistors. In this work, we study the dynamic behavior of room-temperature ionic liquids using a classical time-dependent density functional theory that accounts for the molecular excluded volume effects, the electrostatic correlations, and the dispersion forces. While the conventional models predict a monotonic increase of the surface charge with time upon application of an electrode voltage, our results show that dispersion between ions results in a non-monotonic increase of the surface charge with the duration of charging. Furthermore, we investigate the effects of van der Waals attraction between electrode/ionic-liquid interactions on the charging processes.

An Iterative Interplanetary Scintillation (IPS) Analysis Using Time-dependent 3-D MHD Models as Kernels

Science.gov (United States)

Jackson, B. V.; Yu, H. S.; Hick, P. P.; Buffington, A.; Odstrcil, D.; Kim, T. K.; Pogorelov, N. V.; Tokumaru, M.; Bisi, M. M.; Kim, J.; Yun, J.

2017-12-01

The University of California, San Diego has developed an iterative remote-sensing time-dependent three-dimensional (3-D) reconstruction technique which provides volumetric maps of density, velocity, and magnetic field. We have applied this technique in near real time for over 15 years with a kinematic model approximation to fit data from ground-based interplanetary scintillation (IPS) observations. Our modeling concept extends volumetric data from an inner boundary placed above the Alfvén surface out to the inner heliosphere. We now use this technique to drive 3-D MHD models at their inner boundary and generate output 3-D data files that are fit to remotely-sensed observations (in this case IPS observations), and iterated. These analyses are also iteratively fit to in-situ spacecraft measurements near Earth. To facilitate this process, we have developed a traceback from input 3-D MHD volumes to yield an updated boundary in density, temperature, and velocity, which also includes magnetic-field components. Here we will show examples of this analysis using the ENLIL 3D-MHD and the University of Alabama Multi-Scale Fluid-Kinetic Simulation Suite (MS-FLUKSS) heliospheric codes. These examples help refine poorly-known 3-D MHD variables (i.e., density, temperature), and parameters (gamma) by fitting heliospheric remotely-sensed data between the region near the solar surface and in-situ measurements near Earth.

Global existence and large time asymptotic behavior of strong solutions to the Cauchy problem of 2D density-dependent Navier–Stokes equations with vacuum

Science.gov (United States)

Lü, Boqiang; Shi, Xiaoding; Zhong, Xin

2018-06-01

We are concerned with the Cauchy problem of the two-dimensional (2D) nonhomogeneous incompressible Navier–Stokes equations with vacuum as far-field density. It is proved that if the initial density decays not too slow at infinity, the 2D Cauchy problem of the density-dependent Navier–Stokes equations on the whole space admits a unique global strong solution. Note that the initial data can be arbitrarily large and the initial density can contain vacuum states and even have compact support. Furthermore, we also obtain the large time decay rates of the spatial gradients of the velocity and the pressure, which are the same as those of the homogeneous case.

Continuous-time random walks on networks with vertex- and time-dependent forcing.

Science.gov (United States)

Angstmann, C N; Donnelly, I C; Henry, B I; Langlands, T A M

2013-08-01

We have investigated the transport of particles moving as random walks on the vertices of a network, subject to vertex- and time-dependent forcing. We have derived the generalized master equations for this transport using continuous time random walks, characterized by jump and waiting time densities, as the underlying stochastic process. The forcing is incorporated through a vertex- and time-dependent bias in the jump densities governing the random walking particles. As a particular case, we consider particle forcing proportional to the concentration of particles on adjacent vertices, analogous to self-chemotactic attraction in a spatial continuum. Our algebraic and numerical studies of this system reveal an interesting pair-aggregation pattern formation in which the steady state is composed of a high concentration of particles on a small number of isolated pairs of adjacent vertices. The steady states do not exhibit this pair aggregation if the transport is random on the vertices, i.e., without forcing. The manifestation of pair aggregation on a transport network may thus be a signature of self-chemotactic-like forcing.

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

DEFF Research Database (Denmark)

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

1997-01-01

, but clear examples of both processes acting in the same population are rare(7,8). Key-factor analysis (regression of population changes on possible causal factors) and time-series analysis are often used to investigate the presence of density dependence, but such approaches may be biased and provide...... no information on actual demographic rates(9,10). Here we report on both density-dependent and density-independent effects in a murid rodent pest species, the multimammute rat Mastomys natalensis (Smith, 1834), using statistical capture-recapture models, Both effects occur simultaneously, but we also demonstrate...

Time response measurements of pressure sensors using pink noise technique

International Nuclear Information System (INIS)

Pereira, Iraci Martinez; Santos, Roberto Carlos dos

2009-01-01

This work presents an experimental setup for Pink Noise method application on pressure transmitters' response times. The Pink Noise method consists on injecting artificial pressure noise into the pressure transmitter. The artificial pressure noise is generated using a current-to-pressure (I-to-P) converter, which is driven by a random noise signal generator. The output pressure transmitter noise is then analyzed using conventional Noise Analysis Technique. Noise signals may be interpreted using spectral techniques or empirical time series models. The frequency domain method consists of evaluating the Power Spectral Density (PSD) function. The information needed for time constant estimation can be obtained by fitting an all-pole transfer function to this power spectral density. (author)

Universal Exciton Size in Organic Polymers is Determined by Nonlocal Orbital Exchange in Time-Dependent Density Functional Theory.

Science.gov (United States)

Mewes, Stefanie A; Plasser, Felix; Dreuw, Andreas

2017-03-16

The exciton size of the lowest singlet excited state in a diverse set of organic π-conjugated polymers is studied and found to be a universal, system-independent quantity of approximately 7 Å in the single-chain picture. With time-dependent density functional theory (TDDFT), its value as well as the overall description of the exciton is almost exclusively governed by the amount of nonlocal orbital exchange. This is traced back to the lack of the Coulomb attraction between the electron and hole quasiparticles in pure TDDFT, which is reintroduced only with the admixture of nonlocal orbital exchange.

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)

Theoretical information measurement in nonrelativistic time-dependent approach

Science.gov (United States)

Najafizade, S. A.; Hassanabadi, H.; Zarrinkamar, S.

2018-02-01

The information-theoretic measures of time-dependent Schrödinger equation are investigated via the Shannon information entropy, variance and local Fisher quantities. In our calculations, we consider the two first states n = 0,1 and obtain the position Sx (t) and momentum Sp (t) Shannon entropies as well as Fisher information Ix (t) in position and momentum Ip (t) spaces. Using the Fourier transformed wave function, we obtain the results in momentum space. Some interesting features of the information entropy densities ρs (x,t) and γs (p,t), as well as the probability densities ρ (x,t) and γ (p,t) for time-dependent states are demonstrated. We establish a general relation between variance and Fisher's information. The Bialynicki-Birula-Mycielski inequality is tested and verified for the states n = 0,1.

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

International Nuclear Information System (INIS)

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

1997-01-01

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

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

Science.gov (United States)

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

2011-10-01

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

Comparative measurement of the neutral density and particle confinement time in EBT

International Nuclear Information System (INIS)

Glowienka, J.C.; Richards, R.K.

1985-11-01

The neutral density and particle confinement time in the ELMO Bumpy Torus-Scale Experiment (EBT-S) have been determined by two different techniques. These involve a spectroscopic measurement of molecular and atomic hydrogen emissions and a time-decay measurement of a fast-ion population using a diagnostic neutral beam. The results from both diagnostics exhibit identical trends for either estimate, although the absolute values differ by a factor of 2 to 3. The observed variations with fill gas pressure and microwave power from either technique are consistent with measurements of electron density and temperature. In this paper, the measurement techniques are discussed, and the results are compared in the context of consistency with independently observed plasma behavior. 6 refs., 7 figs

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

International Nuclear Information System (INIS)

Cherednikov, Igor O.

2017-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2017-05-01

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

Density dependence of reactor performance with thermal confinement scalings

International Nuclear Information System (INIS)

Stotler, D.P.

1992-03-01

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

The dependence of stellar properties on initial cloud density

Science.gov (United States)

Jones, Michael O.; Bate, Matthew R.

2018-05-01

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

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.

Density-Dependent Phase Polyphenism in Nonmodel Locusts: A Minireview

Directory of Open Access Journals (Sweden)

Hojun Song

2011-01-01

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

The development of the time dependence of the nuclear EMP electric field

International Nuclear Information System (INIS)

Eng, C.

2009-01-01

The nuclear electromagnetic pulse (EMP) electric field calculated with the legacy code CHAP is compared with the field given by an integral solution of Maxwell's equations, also known as the Jefimenko equation, to aid our current understanding on the factors that affect the time dependence of the EMP. For a fair comparison the CHAP current density is used as a source in the Jefimenko equation. At first, the comparison is simplified by neglecting the conduction current and replacing the standard atmosphere with a constant density air slab. The simplicity of the resultant current density aids in determining the factors that affect the rise, peak and tail of the EMP electric field versus time. The three dimensional nature of the radiating source, i.e. sources off the line-of-sight, and the time dependence of the derivative of the current density with respect to time are found to play significant roles in shaping the EMP electric field time dependence. These results are found to hold even when the conduction current and the standard atmosphere are properly accounted for. Comparison of the CHAP electric field with the Jefimenko electric field offers a direct validation of the high-frequency/outgoing wave approximation.

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

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.

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

Science.gov (United States)

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

2011-10-13

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

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

NARCIS (Netherlands)

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

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

Cosmologies with a time dependent vacuum

International Nuclear Information System (INIS)

Sola, Joan

2011-01-01

The idea that the cosmological term Λ should be a time dependent quantity in cosmology is a most natural one. It is difficult to conceive an expanding universe with a strictly constant vacuum energy density, ρ Λ = Λ/(8π G), namely one that has remained immutable since the origin of time. A smoothly evolving vacuum energy density ρ Λ = ρ Λ (ξ(t)) that inherits its time-dependence from cosmological functions ξ = ξ(t), such as the Hubble rate H(t) or the scale factor a(t), is not only a qualitatively more plausible and intuitive idea, but is also suggested by fundamental physics, in particular by quantum field theory (QFT) in curved space-time. To implement this notion, is not strictly necessary to resort to ad hoc scalar fields, as usually done in the literature (e.g. in quintessence formulations and the like). A 'running' Λ term can be expected on very similar grounds as one expects (and observes) the running of couplings and masses with a physical energy scale in QFT. Furthermore, the experimental evidence that the equation of state (EOS) of the dark energy (DE) could be evolving with time/redshift (including the possibility that it might currently behave phantom-like) suggests that a time-variable Λ = Λ(t) term (possibly accompanied by a variable Newton's gravitational coupling too, G = G(t)) could account in a natural way for all these features. Remarkably enough, a class of these models (the 'new cosmon') could even be the clue for solving the old cosmological constant problem, including the coincidence problem.

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

Directory of Open Access Journals (Sweden)

Rachael K Walsh

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2009-05-21

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

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...

Dissipative time-dependent quantum transport theory.

Science.gov (United States)

Zhang, Yu; Yam, Chi Yung; Chen, GuanHua

2013-04-28

A dissipative time-dependent quantum transport theory is developed to treat the transient current through molecular or nanoscopic devices in presence of electron-phonon interaction. The dissipation via phonon is taken into account by introducing a self-energy for the electron-phonon coupling in addition to the self-energy caused by the electrodes. Based on this, a numerical method is proposed. For practical implementation, the lowest order expansion is employed for the weak electron-phonon coupling case and the wide-band limit approximation is adopted for device and electrodes coupling. The corresponding hierarchical equation of motion is derived, which leads to an efficient and accurate time-dependent treatment of inelastic effect on transport for the weak electron-phonon interaction. The resulting method is applied to a one-level model system and a gold wire described by tight-binding model to demonstrate its validity and the importance of electron-phonon interaction for the quantum transport. As it is based on the effective single-electron model, the method can be readily extended to time-dependent density functional theory.

Time-dependent generalized Gibbs ensembles in open quantum systems

Science.gov (United States)

Lange, Florian; Lenarčič, Zala; Rosch, Achim

2018-04-01

Generalized Gibbs ensembles have been used as powerful tools to describe the steady state of integrable many-particle quantum systems after a sudden change of the Hamiltonian. Here, we demonstrate numerically that they can be used for a much broader class of problems. We consider integrable systems in the presence of weak perturbations which break both integrability and drive the system to a state far from equilibrium. Under these conditions, we show that the steady state and the time evolution on long timescales can be accurately described by a (truncated) generalized Gibbs ensemble with time-dependent Lagrange parameters, determined from simple rate equations. We compare the numerically exact time evolutions of density matrices for small systems with a theory based on block-diagonal density matrices (diagonal ensemble) and a time-dependent generalized Gibbs ensemble containing only a small number of approximately conserved quantities, using the one-dimensional Heisenberg model with perturbations described by Lindblad operators as an example.

Temperature Dependence Viscosity and Density of Different Biodiesel Blends

Directory of Open Access Journals (Sweden)

Vojtěch Kumbár

2015-01-01

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

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.

Time-dependent simulations of a Compact Ignition Tokamak

International Nuclear Information System (INIS)

Stotler, D.P.; Bateman, G.

1988-05-01

Detailed simulations of the Compact Ignition Tokamak are carried out using a 1-1/2-D transport code. The calculations include time-varying densities, fields, and plasma shape. It is shown that ignition can be achieved in this device if somewhat better than L-mode energy confinement time scaling is possible. We also conclude that the performance of such a compact, short-pulse device can depend greatly on how the plasma is evolved to its flat-top parameters. Furthermore, in cases such as the ones discussed here, where there is not a great deal of ignition margin and the electron density is held constant, ignition ends if the helium ash is not removed. In general, control of the deuterium--tritium density is equivalent to burn control. 48 refs., 15 figs

Revisiting gamma-ray burst afterglows with time-dependent parameters

Science.gov (United States)

Yang, Chao; Zou, Yuan-Chuan; Chen, Wei; Liao, Bin; Lei, Wei-Hua; Liu, Yu

2018-02-01

The relativistic external shock model of gamma-ray burst (GRB) afterglows has been established with five free parameters, i.e., the total kinetic energy E, the equipartition parameters for electrons {{ε }}{{e}} and for the magnetic field {{ε }}{{B}}, the number density of the environment n and the index of the power-law distribution of shocked electrons p. A lot of modified models have been constructed to consider the variety of GRB afterglows, such as: the wind medium environment by letting n change with radius, the energy injection model by letting kinetic energy change with time and so on. In this paper, by assuming all four parameters (except p) change with time, we obtain a set of formulas for the dynamics and radiation, which can be used as a reference for modeling GRB afterglows. Some interesting results are obtained. For example, in some spectral segments, the radiated flux density does not depend on the number density or the profile of the environment. As an application, through modeling the afterglow of GRB 060607A, we find that it can be interpreted in the framework of the time dependent parameter model within a reasonable range.

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

Science.gov (United States)

Besley, Nicholas A

2016-10-11

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

Cluster formation in precompound nuclei in the time-dependent framework

Science.gov (United States)

Schuetrumpf, B.; Nazarewicz, W.

2017-12-01

Background: Modern applications of nuclear time-dependent density functional theory (TDDFT) are often capable of providing quantitative description of heavy ion reactions. However, the structures of precompound (preequilibrium, prefission) states produced in heavy ion reactions are difficult to assess theoretically in TDDFT as the single-particle density alone is a weak indicator of shell structure and cluster states. Purpose: We employ the time-dependent nucleon localization function (NLF) to reveal the structure of precompound states in nuclear reactions involving light and medium-mass ions. We primarily focus on spin saturated systems with N =Z . Furthermore, we study reactions with oxygen and carbon ions, for which some experimental evidence for α clustering in precompound states exists. Method: We utilize the symmetry-free TDDFT approach with the Skyrme energy density functional UNEDF1 and compute the time-dependent NLFs to describe 16O + 16O,40Ca + 16O, 40Ca + 40Ca, and O,1816 + 12C collisions at energies above the Coulomb barrier. Results: We show that NLFs reveal a variety of time-dependent modes involving cluster structures. For instance, the 16O + 16O collision results in a vibrational mode of a quasimolecular α - 12C - 12C-α state. For heavier ions, a variety of cluster configurations are predicted. For the collision of O,1816 + 12C, we showed that the precompound system has a tendency to form α clusters. This result supports the experimental findings that the presence of cluster structures in the projectile and target nuclei gives rise to strong entrance channel effects and enhanced α emission. Conclusion: The time-dependent nucleon localization measure is a very good indicator of cluster structures in complex precompound states formed in heavy-ion fusion reactions. The localization reveals the presence of collective vibrations involving cluster structures, which dominate the initial dynamics of the fusing system.

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

Science.gov (United States)

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

2018-03-01

We calculate electron capture and ionization cross sections of N2 impacted by the H+ projectile at keV energies. To this end, we employ the time-dependent density-functional theory coupled nonadiabatically to molecular dynamics. To avoid the explicit treatment of the complex density matrix in the calculation of cross sections, we propose an approximate method based on the assumption of constant ionization rate over the period of the projectile passing the absorbing boundary. Our results agree reasonably well with experimental data and semi-empirical results within the measurement uncertainties in the considered energy range. The discrepancies are mainly attributed to the inadequate description of exchange-correlation functional and the crude approximation for constant ionization rate. Although the present approach does not predict the experiments quantitatively for collision energies below 10 keV, it is still helpful to calculate total cross sections of ion-molecule collisions within a certain energy range.

Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme.

Science.gov (United States)

Li, Shaohong L; Truhlar, Donald G

2015-07-14

Time-dependent density functional theory (TDDFT) with conventional local and hybrid functionals such as the local and hybrid generalized gradient approximations (GGA) seriously underestimates the excitation energies of Rydberg states, which limits its usefulness for applications such as spectroscopy and photochemistry. We present here a scheme that modifies the exchange-enhancement factor to improve GGA functionals for Rydberg excitations within the TDDFT framework while retaining their accuracy for valence excitations and for the thermochemical energetics calculated by ground-state density functional theory. The scheme is applied to a popular hybrid GGA functional and tested on data sets of valence and Rydberg excitations and atomization energies, and the results are encouraging. The scheme is simple and flexible. It can be used to correct existing functionals, and it can also be used as a strategy for the development of new functionals.

Time-dependent two-temperature chemically non-equilibrium modelling of high-power Ar-N2 pulse-modulated inductively coupled plasmas at atmospheric pressure

International Nuclear Information System (INIS)

Tanaka, Yasunori

2006-01-01

A time-dependent, two-dimensional, two-temperature and chemical non-equilibrium model was developed for high-power Ar-N 2 pulse-modulated inductively coupled plasmas (PMICPs) at atmospheric pressure. The high-power PMICP is a new technique for sustaining high-power induction plasmas. It can control the plasma temperature and radical densities in the time domain. The PMICP promotes non-equilibrium effects by a sudden application of electric field, even in the high-power density plasmas. The developed model accounts separately for the time-dependent energy conservation equations of electrons and heavy particles. This model also considers reaction heat effects and energy transfer between electrons and heavy particles as well as enthalpy flow resulting from diffusion caused by the particle density gradient. Chemical non-equilibrium effects are also taken into account by solving time-dependent mass conservation equations for each particle, considering diffusion, convection and net production terms resulting from 30 chemical reactions. Transport and thermodynamic properties of Ar-N 2 plasmas are calculated self-consistently using the first order approximation of the Chapman-Enskog method at each position and iteration using the local particle composition, heavy particle temperature and electron temperature. This model is useful to discuss time evolution in temperature, gas flow fields and distribution of chemical species

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.

Charge Transfer Enhancement in the D-π-A Type Porphyrin Dyes: A Density Functional Theory (DFT and Time-Dependent Density Functional Theory (TD-DFT Study

Directory of Open Access Journals (Sweden)

Guo-Jun Kang

2016-11-01

Full Text Available The electronic geometries and optical properties of two D-π-A type zinc porphyrin dyes (NCH3-YD2 and TPhe-YD were systematically investigated by density functional theory (DFT and time-dependent density functional theory (TD-DFT to reveal the origin of significantly altered charge transfer enhancement by changing the electron donor of the famous porphyrin-based sensitizer YD2-o-C8. The molecular geometries and photophysical properties of dyes before and after binding to the TiO2 cluster were fully investigated. From the analyses of natural bond orbital (NBO, extended charge decomposition analysis (ECDA, and electron density variations (Δρ between the excited state and ground state, it was found that the introduction of N(CH32 and 1,1,2-triphenylethene groups enhanced the intramolecular charge-transfer (ICT character compared to YD2-o-C8. The absorption wavelength and transition possess character were significantly influenced by N(CH32 and 1,1,2-triphenylethene groups. NCH3-YD2 with N(CH32 groups in the donor part is an effective way to improve the interactions between the dyes and TiO2 surface, light having efficiency (LHE, and free energy change (ΔGinject, which is expected to be an efficient dye for use in dye-sensitized solar cells (DSSCs.

Measurement of carbon nanotube microstructure relative density by optical attenuation and observation of size-dependent variations.

Science.gov (United States)

Park, Sei Jin; Schmidt, Aaron J; Bedewy, Mostafa; Hart, A John

2013-07-21

Engineering the density of carbon nanotube (CNT) forest microstructures is vital to applications such as electrical interconnects, micro-contact probes, and thermal interface materials. For CNT forests on centimeter-scale substrates, weight and volume can be used to calculate density. However, this is not suitable for smaller samples, including individual microstructures, and moreover does not enable mapping of spatial density variations within the forest. We demonstrate that the relative mass density of individual CNT microstructures can be measured by optical attenuation, with spatial resolution equaling the size of the focused spot. For this, a custom optical setup was built to measure the transmission of a focused laser beam through CNT microstructures. The transmittance was correlated with the thickness of the CNT microstructures by Beer-Lambert-Bouguer law to calculate the attenuation coefficient. We reveal that the density of CNT microstructures grown by CVD can depend on their size, and that the overall density of arrays of microstructures is affected significantly by run-to-run process variations. Further, we use the technique to quantify the change in CNT microstructure density due to capillary densification. This is a useful and accessible metrology technique for CNTs in future microfabrication processes, and will enable direct correlation of density to important properties such as stiffness and electrical conductivity.

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

Science.gov (United States)

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

2007-06-01

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

Study of nuclear level density parameter and its temperature dependence

International Nuclear Information System (INIS)

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

2000-01-01

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

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

Science.gov (United States)

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

2016-01-01

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

Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory

Energy Technology Data Exchange (ETDEWEB)

Sato, Shunsuke A. [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571 (Japan); Taniguchi, Yasutaka [Center for Computational Science, University of Tsukuba, Tsukuba 305-8571 (Japan); Department of Medical and General Sciences, Nihon Institute of Medical Science, 1276 Shimogawara, Moroyama-Machi, Iruma-Gun, Saitama 350-0435 (Japan); Shinohara, Yasushi [Max Planck Institute of Microstructure Physics, 06120 Halle (Germany); Yabana, Kazuhiro [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571 (Japan); Center for Computational Science, University of Tsukuba, Tsukuba 305-8571 (Japan)

2015-12-14

We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functional which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.

Dimmable electronic ballasts by variable power density modulation technique

Science.gov (United States)

Borekci, Selim; Kesler, Selami

2014-11-01

Dimming can be accomplished commonly by switching frequency and pulse density modulation techniques and a variable inductor. In this study, a variable power density modulation (VPDM) control technique is proposed for dimming applications. A fluorescent lamp is operated in several states to meet the desired lamp power in a modulation period. The proposed technique has the same advantages of magnetic dimming topologies have. In addition, a unique and flexible control technique can be achieved. A prototype dimmable electronic ballast is built and experiments related to it have been conducted. As a result, a 36WT8 fluorescent lamp can be driven for a desired lamp power from several alternatives without modulating the switching frequency.

and density-dependent quark mass model

Indian Academy of Sciences (India)

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

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

International Nuclear Information System (INIS)

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

2006-01-01

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

Uncertainty Propagation Analysis for the Monte Carlo Time-Dependent Simulations

International Nuclear Information System (INIS)

Shaukata, Nadeem; Shim, Hyung Jin

2015-01-01

In this paper, a conventional method to control the neutron population for super-critical systems is implemented. Instead of considering the cycles, the simulation is divided in time intervals. At the end of each time interval, neutron population control is applied on the banked neutrons. Randomly selected neutrons are discarded, until the size of neutron population matches the initial neutron histories at the beginning of time simulation. A time-dependent simulation mode has also been implemented in the development version of SERPENT 2 Monte Carlo code. In this mode, sequential population control mechanism has been proposed for modeling of prompt super-critical systems. A Monte Carlo method has been properly used in TART code for dynamic criticality calculations. For super-critical systems, the neutron population is allowed to grow over a period of time. The neutron population is uniformly combed to return it to the neutron population started with at the beginning of time boundary. In this study, conventional time-dependent Monte Carlo (TDMC) algorithm is implemented. There is an exponential growth of neutron population in estimation of neutron density tally for super-critical systems and the number of neutrons being tracked exceed the memory of the computer. In order to control this exponential growth at the end of each time boundary, a conventional time cut-off controlling population strategy is included in TDMC. A scale factor is introduced to tally the desired neutron density at the end of each time boundary. The main purpose of this paper is the quantification of uncertainty propagation in neutron densities at the end of each time boundary for super-critical systems. This uncertainty is caused by the uncertainty resulting from the introduction of scale factor. The effectiveness of TDMC is examined for one-group infinite homogeneous problem (the rod model) and two-group infinite homogeneous problem. The desired neutron density is tallied by the introduction of

Uncertainty Propagation Analysis for the Monte Carlo Time-Dependent Simulations

Energy Technology Data Exchange (ETDEWEB)

Shaukata, Nadeem; Shim, Hyung Jin [Seoul National University, Seoul (Korea, Republic of)

2015-10-15

In this paper, a conventional method to control the neutron population for super-critical systems is implemented. Instead of considering the cycles, the simulation is divided in time intervals. At the end of each time interval, neutron population control is applied on the banked neutrons. Randomly selected neutrons are discarded, until the size of neutron population matches the initial neutron histories at the beginning of time simulation. A time-dependent simulation mode has also been implemented in the development version of SERPENT 2 Monte Carlo code. In this mode, sequential population control mechanism has been proposed for modeling of prompt super-critical systems. A Monte Carlo method has been properly used in TART code for dynamic criticality calculations. For super-critical systems, the neutron population is allowed to grow over a period of time. The neutron population is uniformly combed to return it to the neutron population started with at the beginning of time boundary. In this study, conventional time-dependent Monte Carlo (TDMC) algorithm is implemented. There is an exponential growth of neutron population in estimation of neutron density tally for super-critical systems and the number of neutrons being tracked exceed the memory of the computer. In order to control this exponential growth at the end of each time boundary, a conventional time cut-off controlling population strategy is included in TDMC. A scale factor is introduced to tally the desired neutron density at the end of each time boundary. The main purpose of this paper is the quantification of uncertainty propagation in neutron densities at the end of each time boundary for super-critical systems. This uncertainty is caused by the uncertainty resulting from the introduction of scale factor. The effectiveness of TDMC is examined for one-group infinite homogeneous problem (the rod model) and two-group infinite homogeneous problem. The desired neutron density is tallied by the introduction of

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

Directory of Open Access Journals (Sweden)

Elijah Reyes

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

Time-Dependent Mean-Field Games in the Subquadratic Case

KAUST Repository

Gomes, Diogo A.; Pimentel, Edgard A.; Sá nchez-Morgado, Hé ector

2014-01-01

In this paper we consider time-dependent mean-field games with subquadratic Hamiltonians and power-like local dependence on the measure. We establish existence of classical solutions under a certain set of conditions depending on both the growth of the Hamiltonian and the dimension. This is done by combining regularity estimates for the Hamilton-Jacobi equation based on the Gagliardo-Nirenberg interpolation inequality with polynomial estimates for the Fokker-Planck equation. This technique improves substantially the previous results on the regularity of time-dependent mean-field games.

Time-Dependent Mean-Field Games in the Subquadratic Case

KAUST Repository

Gomes, Diogo A.

2014-10-14

In this paper we consider time-dependent mean-field games with subquadratic Hamiltonians and power-like local dependence on the measure. We establish existence of classical solutions under a certain set of conditions depending on both the growth of the Hamiltonian and the dimension. This is done by combining regularity estimates for the Hamilton-Jacobi equation based on the Gagliardo-Nirenberg interpolation inequality with polynomial estimates for the Fokker-Planck equation. This technique improves substantially the previous results on the regularity of time-dependent mean-field games.

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.

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.

From interatomic interaction potentials via Einstein field equation techniques to time dependent contact mechanics

International Nuclear Information System (INIS)

Schwarzer, N

2014-01-01

In order to understand the principle differences between rheological or simple stress tests like the uniaxial tensile test to contact mechanical tests and the differences between quasistatic contact experiments and oscillatory ones, this study resorts to effective first principles. This study will show how relatively simple models simulating bond interactions in solids using effective potentials like Lennard-Jones and Morse can be used to investigate the effect of time dependent stress-induced softening or stiffening of these solids. The usefulness of the current study is in the possibility of deriving relatively simple dependences of the bulk-modulus B on time, shear and pressure P with time t. In cases where it is possible to describe, or at least partially describe a material by Lennard-Jones potential approaches, the above- mentioned dependences are even completely free of microscopic material parameters. Instead of bond energies and length, only specific integral parameters like Young’s modulus and Poisson’s ratio are required. However, in the case of time dependent (viscose) material behavior the parameters are not constants anymore. They themselves depend on time and the actual stress field, especially the shear field. A body completely consisting of so called standard linear solid interacting particles will then phenomenologically show a completely different and usually much more complicated mechanical behavior. The influence of the time dependent pressure-shear-induced Young’s modulus change is discussed with respect to mechanical contact experiments and their analysis in the case of viscose materials. (papers)

Evolution of density-dependent movement during experimental range expansions.

Science.gov (United States)

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

2017-12-01

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

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.

The application of full spectrum gamma-gamma techniques to density/photoelectric cross section logging

International Nuclear Information System (INIS)

Minette, D.C.; Hubner, B.G.; Koudelka, J.C.; Schmidt, M.

1986-01-01

The Compensated Z-Densilog instrument is a new full spectrum gamma-gamma logging instrument, measuring the density and photoelectric cross section (Pe) of the formation. This instrument represents an advancement over present instruments in that the observed gamma spectrum is sent to the surface as a full 256-channel spectrum instead of count rates in a few energy gates. This advancement is made possible by the use of high speed digital electronics which are protected from the high temperatures observed downhole by custom-built flasks. In this paper, the new advanced electronics are considered in some detail. This consideration includes a comparison of full spectrum data acquisition with the multiple discriminator window technique, which is the foundation of the ''few gate'' method. Both of these methods are critiqued based upon electronic stability and the information obtained. The full spectrum provided by high speed electronics facilitates a much more sophisticated data analysis. This data analysis, based on phenomenological model of the instrument (Minette, 1984), includes real time compensation for changes in detector gain and crystal resolution. It also includes a ''four-dimensional'' rib-spine plot, which separates the compensation for mudcake density from the compensation for the Pe of the formation and the mudcake. Also included in the software are real time error minimization and real time decision-making techniques. These techniques maximize the sensitivity of the instrument to the density and Pe of the formation and minimize error due to statistical fluctuations. Gain and resolution compensation completes the data analysis. This compensation virtually eliminates density and Pe errors caused by changing gain and resolution

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.

Density-dependence as a size-independent regulatory mechanism

NARCIS (Netherlands)

De Vladar, H.P.

2006-01-01

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

Molecular Excitation Energies from Time-Dependent Density Functional Theory Employing Random-Phase Approximation Hessians with Exact Exchange.

Science.gov (United States)

Heßelmann, Andreas

2015-04-14

Molecular excitation energies have been calculated with time-dependent density-functional theory (TDDFT) using random-phase approximation Hessians augmented with exact exchange contributions in various orders. It has been observed that this approach yields fairly accurate local valence excitations if combined with accurate asymptotically corrected exchange-correlation potentials used in the ground-state Kohn-Sham calculations. The inclusion of long-range particle-particle with hole-hole interactions in the kernel leads to errors of 0.14 eV only for the lowest excitations of a selection of three alkene, three carbonyl, and five azabenzene molecules, thus surpassing the accuracy of a number of common TDDFT and even some wave function correlation methods. In the case of long-range charge-transfer excitations, the method typically underestimates accurate reference excitation energies by 8% on average, which is better than with standard hybrid-GGA functionals but worse compared to range-separated functional approximations.

On the estimation of the current density in space plasmas: Multi- versus single-point techniques

Science.gov (United States)

Perri, Silvia; Valentini, Francesco; Sorriso-Valvo, Luca; Reda, Antonio; Malara, Francesco

2017-06-01

Thanks to multi-spacecraft mission, it has recently been possible to directly estimate the current density in space plasmas, by using magnetic field time series from four satellites flying in a quasi perfect tetrahedron configuration. The technique developed, commonly called ;curlometer; permits a good estimation of the current density when the magnetic field time series vary linearly in space. This approximation is generally valid for small spacecraft separation. The recent space missions Cluster and Magnetospheric Multiscale (MMS) have provided high resolution measurements with inter-spacecraft separation up to 100 km and 10 km, respectively. The former scale corresponds to the proton gyroradius/ion skin depth in ;typical; solar wind conditions, while the latter to sub-proton scale. However, some works have highlighted an underestimation of the current density via the curlometer technique with respect to the current computed directly from the velocity distribution functions, measured at sub-proton scales resolution with MMS. In this paper we explore the limit of the curlometer technique studying synthetic data sets associated to a cluster of four artificial satellites allowed to fly in a static turbulent field, spanning a wide range of relative separation. This study tries to address the relative importance of measuring plasma moments at very high resolution from a single spacecraft with respect to the multi-spacecraft missions in the current density evaluation.

Time-Dependent Simulation of Free-Electron Laser Amplifiers and Oscillators

CERN Document Server

Freund, H

2005-01-01

Time-dependent FEL simulations use a variety of techniques. Most simulations use a slowly varying envelope approximation (SVEA). One such technique assumes that the envelope varies only in z combined with a field representation as an ensemble of discrete harmonics, which is equivalent to a time-dependent simulation [1] but is computationally prohibitive. A second technique uses an SVEA in both in z and t [2]. The particles and fields are advanced in z using the same process as in steady-state simulations and then the time derivative describing slippage is applied. This is used in wiggler-averaged codes such as GINGER [3] and GENESIS [4]. We describe the inclusion of this technique in the non-wiggler-averaged code MEDUSA [5], which is applied to amplifiers and oscillators. MEDUSA differs from GINGER and GENESIS also in the way the field is treated. GINGER and GENESIS use a field solver and must explicitly propagate the field outside the wiggler oscillators. This is computationally intensive. MEDUSA uses a Gaus...

Density-dependent feedbacks can mask environmental drivers of populations

DEFF Research Database (Denmark)

Dahlgren, Johan Petter

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

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

Time-temperature dependent variations in beta-carotene contents in carrot using different spectrophotometric techniques

Science.gov (United States)

Ullah, Rahat; Khan, Saranjam; Shah, Attaullah; Ali, Hina; Bilal, Muhammad

2018-05-01

The current study presents time dependent variations in the concentration of beta-carotene in carrot under different storage-temperature conditions using UV–VIS and Raman spectrophotometric techniques. The UV–VIS absorption spectra of beta-carotene extracted from carrot shows three distinct absorption peaks at 442, 467, and 500 nm with maximum absorption at 467 nm. These absorption peaks are very much reproducible and are assigned to β-carotene. Similarly, Raman spectra of carrot samples also confirmed the three main Raman peaks of beta-carotene at shift positions 1003, 1150, and 1515 cm‑1. An overall decrease in beta-carotene content has been observed for time-temperature conditions. These results depict a decrease of about 40% in the content of beta-carotene when carrot samples were stored in a refrigerator (4 °C) for the first 20 d, whereas a decrease of about 25% was observed when carrot samples were stored in a freezer (‑16 °C) for the same period. The objective of this study is to investigate the possible use of Raman spectroscopy and UV–VIS spectroscopy for quick and detailed analysis of changes (degradation) in beta-carotene content associated with time and temperature in storage (frozen foods) in order to promote quality foods for consumers. Future study with a greater focus on the concentration/content of beta-carotene in other fruits/vegetables is also desirable.

The Time-Dependent Chemistry of Cometary Debris in the Solar Corona

Science.gov (United States)

Pesnell, W. D.; Bryans, P.

2015-01-01

Recent improvements in solar observations have greatly progressed the study of sungrazing comets. They can now be imaged along the entirety of their perihelion passage through the solar atmosphere, revealing details of their composition and structure not measurable through previous observations in the less volatile region of the orbit further from the solar surface. Such comets are also unique probes of the solar atmosphere. The debris deposited by sungrazers is rapidly ionized and subsequently influenced by the ambient magnetic field. Measuring the spectral signature of the deposited material highlights the topology of the magnetic field and can reveal plasma parameters such as the electron temperature and density. Recovering these variables from the observable data requires a model of the interaction of the cometary species with the atmosphere through which they pass. The present paper offers such a model by considering the time-dependent chemistry of sublimated cometary species as they interact with the solar radiation field and coronal plasma. We expand on a previous simplified model by considering the fully time-dependent solutions of the emitting species' densities. To compare with observations, we consider a spherically symmetric expansion of the sublimated material into the corona and convert the time-dependent ion densities to radial profiles. Using emissivities from the CHIANTI database and plasma parameters derived from a magnetohydrodynamic simulation leads to a spatially dependent emission spectrum that can be directly compared with observations. We find our simulated spectra to be consistent with observation.

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

International Nuclear Information System (INIS)

Kuepfer, H.

1976-08-01

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

Effects of Density-Dependent Bag Constant and Strange Star Rotation

Institute of Scientific and Technical Information of China (English)

ZHOU Qiao-Er; GUO Hua

2003-01-01

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

X-ray radiographic technique for measuring density uniformity of silica aerogel

International Nuclear Information System (INIS)

Tabata, Makoto; Hatakeyama, Yoshikiyo; Adachi, Ichiro; Morita, Takeshi; Nishikawa, Keiko

2013-01-01

This paper proposes a new X-ray radiographic technique for measuring density uniformity of silica aerogels used as radiator in proximity-focusing ring-imaging Cherenkov detectors. To obtain high performance in a large-area detector, a key characteristic of radiator is the density (i.e. refractive index) uniformity of an individual aerogel monolith. At a refractive index of n=1.05, our requirement for the refractive index uniformity in the transverse plane direction of an aerogel tile is |δ(n−1)/(n−1)|<4% in a focusing dual layer radiator (with different refractive indices) scheme. We applied the radiographic technique to evaluate the density uniformity of our original aerogels from a trial production and that of Panasonic products (SP-50) as a reference, and to confirm they have sufficient density uniformity within ±1% along the transverse plane direction. The measurement results show that the proposed technique can quantitatively estimate the density uniformity of aerogels.

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

Tomographic reconstruction of the time-averaged density distribution in two-phase flow

International Nuclear Information System (INIS)

Fincke, J.R.

1982-01-01

The technique of reconstructive tomography has been applied to the measurement of time-average density and density distribution in a two-phase flow field. The technique of reconstructive tomography provides a model-independent method of obtaining flow-field density information. A tomographic densitometer system for the measurement of two-phase flow has two unique problems: a limited number of data values and a correspondingly coarse reconstruction grid. These problems were studied both experimentally through the use of prototype hardware on a 3-in. pipe, and analytically through computer generation of simulated data. The prototype data were taken on phantoms constructed of all Plexiglas and Plexiglas laminated with wood and polyurethane foam. Reconstructions obtained from prototype data are compared with reconstructions from the simulated data. Also presented are some representative results in a horizontal air/water flow

Cuticular antifungals in spiders: density- and condition dependence.

Directory of Open Access Journals (Sweden)

Daniel González-Tokman

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

Cuticular antifungals in spiders: density- and condition dependence.

Science.gov (United States)

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

2014-01-01

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

Experimental evidence for density dependence of reproduction in great tits

NARCIS (Netherlands)

Both, C.

1998-01-01

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

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

Science.gov (United States)

Williams, Jennifer L; Levine, Jonathan M

2018-04-01

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

Experimental Quantum-Walk Revival with a Time-Dependent Coin

Science.gov (United States)

Xue, P.; Zhang, R.; Qin, H.; Zhan, X.; Bian, Z. H.; Li, J.; Sanders, Barry C.

2015-04-01

We demonstrate a quantum walk with time-dependent coin bias. With this technique we realize an experimental single-photon one-dimensional quantum walk with a linearly ramped time-dependent coin flip operation and thereby demonstrate two periodic revivals of the walker distribution. In our beam-displacer interferometer, the walk corresponds to movement between discretely separated transverse modes of the field serving as lattice sites, and the time-dependent coin flip is effected by implementing a different angle between the optical axis of half-wave plate and the light propagation at each step. Each of the quantum-walk steps required to realize a revival comprises two sequential orthogonal coin-flip operators, with one coin having constant bias and the other coin having a time-dependent ramped coin bias, followed by a conditional translation of the walker.

Out-of-Time-Ordered Density Correlators in Luttinger Liquids.

Science.gov (United States)

Dóra, Balázs; Moessner, Roderich

2017-07-14

Information scrambling and the butterfly effect in chaotic quantum systems can be diagnosed by out-of-time-ordered (OTO) commutators through an exponential growth and large late time value. We show that the latter feature shows up in a strongly correlated many-body system, a Luttinger liquid, whose density fluctuations we study at long and short wavelengths, both in equilibrium and after a quantum quench. We find rich behavior combining robustly universal and nonuniversal features. The OTO commutators display temperature- and initial-state-independent behavior and grow as t^{2} for short times. For the short-wavelength density operator, they reach a sizable value after the light cone only in an interacting Luttinger liquid, where the bare excitations break up into collective modes. This challenges the common interpretation of the OTO commutator in chaotic systems. We benchmark our findings numerically on an interacting spinless fermion model in 1D and find persistence of central features even in the nonintegrable case. As a nonuniversal feature, the short-time growth exhibits a distance-dependent power.

MCT: a Monte Carlo code for time-dependent neutron thermalization problems

International Nuclear Information System (INIS)

Cupini, E.; Simonini, R.

1974-01-01

In the Monte Carlo simulation of pulse source experiments, the neutron energy spectrum, spatial distribution and total density may be required for a long time after the pulse. If the assemblies are very small, as often occurs in the cases of interest, sophisticated Monte Carlo techniques must be applied which force neutrons to remain in the system during the time interval investigated. In the MCT code a splitting technique has been applied to neutrons exceeding assigned target times, and we have found that this technique compares very favorably with more usual ones, such as the expected leakage probability, giving large gains in computational time and variance. As an example, satisfactory asymptotic thermal spectra with a neutron attenuation of 10 -5 were quickly obtained. (U.S.)

Full Quantum Dynamics Simulation of a Realistic Molecular System Using the Adaptive Time-Dependent Density Matrix Renormalization Group Method.

Science.gov (United States)

Yao, Yao; Sun, Ke-Wei; Luo, Zhen; Ma, Haibo

2018-01-18

The accurate theoretical interpretation of ultrafast time-resolved spectroscopy experiments relies on full quantum dynamics simulations for the investigated system, which is nevertheless computationally prohibitive for realistic molecular systems with a large number of electronic and/or vibrational degrees of freedom. In this work, we propose a unitary transformation approach for realistic vibronic Hamiltonians, which can be coped with using the adaptive time-dependent density matrix renormalization group (t-DMRG) method to efficiently evolve the nonadiabatic dynamics of a large molecular system. We demonstrate the accuracy and efficiency of this approach with an example of simulating the exciton dissociation process within an oligothiophene/fullerene heterojunction, indicating that t-DMRG can be a promising method for full quantum dynamics simulation in large chemical systems. Moreover, it is also shown that the proper vibronic features in the ultrafast electronic process can be obtained by simulating the two-dimensional (2D) electronic spectrum by virtue of the high computational efficiency of the t-DMRG method.

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

Science.gov (United States)

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

2014-11-01

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

Experimental evidence for density dependence of reproduction in great tits

NARCIS (Netherlands)

Both, Christiaan

1998-01-01

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

Thermal state of the general time-dependent harmonic oscillator

Indian Academy of Sciences (India)

Taking advantage of dynamical invariant operator, we derived quantum mechanical solution of general time-dependent harmonic oscillator. The uncertainty relation of the system is always larger than ħ=2 not only in number but also in the thermal state as expected. We used the diagonal elements of density operator ...

Time-dependent reliability sensitivity analysis of motion mechanisms

International Nuclear Information System (INIS)

Wei, Pengfei; Song, Jingwen; Lu, Zhenzhou; Yue, Zhufeng

2016-01-01

Reliability sensitivity analysis aims at identifying the source of structure/mechanism failure, and quantifying the effects of each random source or their distribution parameters on failure probability or reliability. In this paper, the time-dependent parametric reliability sensitivity (PRS) analysis as well as the global reliability sensitivity (GRS) analysis is introduced for the motion mechanisms. The PRS indices are defined as the partial derivatives of the time-dependent reliability w.r.t. the distribution parameters of each random input variable, and they quantify the effect of the small change of each distribution parameter on the time-dependent reliability. The GRS indices are defined for quantifying the individual, interaction and total contributions of the uncertainty in each random input variable to the time-dependent reliability. The envelope function method combined with the first order approximation of the motion error function is introduced for efficiently estimating the time-dependent PRS and GRS indices. Both the time-dependent PRS and GRS analysis techniques can be especially useful for reliability-based design. This significance of the proposed methods as well as the effectiveness of the envelope function method for estimating the time-dependent PRS and GRS indices are demonstrated with a four-bar mechanism and a car rack-and-pinion steering linkage. - Highlights: • Time-dependent parametric reliability sensitivity analysis is presented. • Time-dependent global reliability sensitivity analysis is presented for mechanisms. • The proposed method is especially useful for enhancing the kinematic reliability. • An envelope method is introduced for efficiently implementing the proposed methods. • The proposed method is demonstrated by two real planar mechanisms.

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.

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.)

Roles of density-dependent growth and life history evolution in accounting for fisheries-induced trait changes.

Science.gov (United States)

Eikeset, Anne Maria; Dunlop, Erin S; Heino, Mikko; Storvik, Geir; Stenseth, Nils C; Dieckmann, Ulf

2016-12-27

The relative roles of density dependence and life history evolution in contributing to rapid fisheries-induced trait changes remain debated. In the 1930s, northeast Arctic cod (Gadus morhua), currently the world's largest cod stock, experienced a shift from a traditional spawning-ground fishery to an industrial trawl fishery with elevated exploitation in the stock's feeding grounds. Since then, age and length at maturation have declined dramatically, a trend paralleled in other exploited stocks worldwide. These trends can be explained by demographic truncation of the population's age structure, phenotypic plasticity in maturation arising through density-dependent growth, fisheries-induced evolution favoring faster-growing or earlier-maturing fish, or a combination of these processes. Here, we use a multitrait eco-evolutionary model to assess the capacity of these processes to reproduce 74 y of historical data on age and length at maturation in northeast Arctic cod, while mimicking the stock's historical harvesting regime. Our results show that model predictions critically depend on the assumed density dependence of growth: when this is weak, life history evolution might be necessary to prevent stock collapse, whereas when a stronger density dependence estimated from recent data is used, the role of evolution in explaining fisheries-induced trait changes is diminished. Our integrative analysis of density-dependent growth, multitrait evolution, and stock-specific time series data underscores the importance of jointly considering evolutionary and ecological processes, enabling a more comprehensive perspective on empirically observed stock dynamics than previous studies could provide.

Colony Development and Density-Dependent Processes in Breeding Grey Herons

Directory of Open Access Journals (Sweden)

Takeshi Shirai

2013-01-01

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

Time-varying extreme value dependence with application to leading European stock markets

KAUST Repository

Castro-Camilo, Daniela; de Carvalho, Miguel; Wadsworth, Jennifer

2018-01-01

Extremal dependence between international stock markets is of particular interest in today’s global financial landscape. However, previous studies have shown this dependence is not necessarily stationary over time. We concern ourselves with modeling extreme value dependence when that dependence is changing over time, or other suitable covariate. Working within a framework of asymptotic dependence, we introduce a regression model for the angular density of a bivariate extreme value distribution that allows us to assess how extremal dependence evolves over a covariate. We apply the proposed model to assess the dynamics governing extremal dependence of some leading European stock markets over the last three decades, and find evidence of an increase in extremal dependence over recent years.

Time-varying extreme value dependence with application to leading European stock markets

KAUST Repository

Castro-Camilo, Daniela

2018-03-09

Extremal dependence between international stock markets is of particular interest in today’s global financial landscape. However, previous studies have shown this dependence is not necessarily stationary over time. We concern ourselves with modeling extreme value dependence when that dependence is changing over time, or other suitable covariate. Working within a framework of asymptotic dependence, we introduce a regression model for the angular density of a bivariate extreme value distribution that allows us to assess how extremal dependence evolves over a covariate. We apply the proposed model to assess the dynamics governing extremal dependence of some leading European stock markets over the last three decades, and find evidence of an increase in extremal dependence over recent years.

Angular dependence of the attosecond time delay in the H 2 + ion

Science.gov (United States)

Kheifets, Anatoli; Serov, Vladislav

2016-05-01

Angular dependence of attosecond time delay relative to polarization of light can now be measured using combination of RABBITT and COLTRIMS techniques. This dependence brings particularly useful information in molecules where it is sensitive to the orientation of the molecular axis. Here we extend the theoretical studies of and consider a molecular ion H2+in combination of an attosecond pulse train and a dressing IR field which is a characteristic set up of a RABBIT measurement. We solve the time-dependent Schrödinger equation using a fast spherical Bessel transformation (SBT) for the radial variable, a discrete variable representation for the angular variables and a split-step technique for the time evolution. The use of SBT ensures correct phase of the wave function for a long time evolution which is especially important in time delay calculations. To speed up computations, we implement an expanding coordinate (EC) system which allows us to reach space sizes and time periods unavailable by other techniques. Australian Research Council DP120101805.

Excitation energy and angular momentum dependence of the nuclear level densities

International Nuclear Information System (INIS)

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

2007-01-01

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

Model dependence of isospin sensitive observables at high densities

Energy Technology Data Exchange (ETDEWEB)

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

2013-10-07

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

Calibration of the fine-structure constant of graphene by time-dependent density-functional theory

Science.gov (United States)

Sindona, A.; Pisarra, M.; Vacacela Gomez, C.; Riccardi, P.; Falcone, G.; Bellucci, S.

2017-11-01

One of the amazing properties of graphene is the ultrarelativistic behavior of its loosely bound electrons, mimicking massless fermions that move with a constant velocity, inversely proportional to a fine-structure constant αg of the order of unity. The effective interaction between these quasiparticles is, however, better controlled by the coupling parameter αg*=αg/ɛ , which accounts for the dynamic screening due to the complex permittivity ɛ of the many-valence electron system. This concept was introduced in a couple of previous studies [Reed et al., Science 330, 805 (2010) and Gan et al., Phys. Rev. B 93, 195150 (2016)], where inelastic x-ray scattering measurements on crystal graphite were converted into an experimentally derived form of αg* for graphene, over an energy-momentum region on the eV Å -1 scale. Here, an accurate theoretical framework is provided for αg*, using time-dependent density-functional theory in the random-phase approximation, with a cutoff in the interaction between excited electrons in graphene, which translates to an effective interlayer interaction in graphite. The predictions of the approach are in excellent agreement with the above-mentioned measurements, suggesting a calibration method to substantially improve the experimental derivation of αg*, which tends to a static limiting value of ˜0.14 . Thus, the ab initio calibration procedure outlined demonstrates the accuracy of perturbation expansion treatments for the two-dimensional gas of massless Dirac fermions in graphene, in parallel with quantum electrodynamics.

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

Directory of Open Access Journals (Sweden)

Francois Messier

1991-10-01

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

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.

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

International Nuclear Information System (INIS)

Mlynek, Alexander

2010-01-01

The tokamak concept currently is the most promising approach to future power generation by controlled thermonuclear fusion. The spatial distribution of the particle density in the toroidally confined fusion plasma is of particular importance. This thesis work therefore focuses on the question as to what extent the shape of the density profile can be actively controlled by a feedback loop in the fusion experiment ASDEX Upgrade. There are basically two essential requirements for such feedback control of the density profile, which has been experimentally demonstrated within the scope of this thesis work: On the one hand, for this purpose the density profile must be continuously calculated under real-time constraints during a plasma discharge. The calculation of the density profile is based on the measurements of a sub-millimeter interferometer, which provides the line-integrated electron density along 5 chords through the plasma. Interferometric density measurements can suffer from counting errors by integer multiples of 2π when detecting the phase difference between a probing and a reference beam. As such measurement errors have severe impact on the reconstructed density profile, one major part of this work consists in the development of new readout electronics for the interferometer, which allows for detection of such measurement errors in real-time with high reliability. A further part of this work is the design of a computer algorithm which reconstructs the spatial distribution of the plasma density from the line-integrated measurements. This algorithm has to be implemented on a computer which communicates the measured data to other computers in real-time, especially to the tokamak control system. On the other hand, a second fundamental requirement for the successful implementation of a feedback controller is the identification of at least one actuator which enables a modification of the density profile. Here, electron cyclotron resonance heating (ECRH) has been

On time-dependent diffusion coefficients arising from stochastic processes with memory

Science.gov (United States)

Carpio-Bernido, M. Victoria; Barredo, Wilson I.; Bernido, Christopher C.

2017-08-01

Time-dependent diffusion coefficients arise from anomalous diffusion encountered in many physical systems such as protein transport in cells. We compare these coefficients with those arising from analysis of stochastic processes with memory that go beyond fractional Brownian motion. Facilitated by the Hida white noise functional integral approach, diffusion propagators or probability density functions (pdf) are obtained and shown to be solutions of modified diffusion equations with time-dependent diffusion coefficients. This should be useful in the study of complex transport processes.

Triplet state photochemistry and the three-state crossing of acetophenone within time-dependent density-functional theory

Energy Technology Data Exchange (ETDEWEB)

Huix-Rotllant, Miquel, E-mail: miquel.huix@gmail.com; Ferré, Nicolas, E-mail: nicolas.ferre@univ-amu.fr [Institut de Chimie Radicalaire (UMR-7273), Aix-Marseille Université, CNRS, 13397 Marseille Cedex 20 (France)

2014-04-07

Even though time-dependent density-functional theory (TDDFT) works generally well for describing excited states energies and properties in the Franck-Condon region, it can dramatically fail in predicting photochemistry, notably when electronic state crossings occur. Here, we assess the ability of TDDFT to describe the photochemistry of an important class of triplet sensitizers, namely, aromatic ketones. We take acetophenone as a test molecule, for which accurate ab initio results exist in the literature. Triplet acetophenone is generated thanks to an exotic three-state crossing involving one singlet and two triplets states (i.e., a simultaneous intersystem crossing and triplet conical intersection), thus being a stringent test for approximate TDDFT. We show that most exchange-correlation functionals can only give a semi-qualitative picture of the overall photochemistry, in which the three-state crossing is rather represented as a triplet conical intersection separated from the intersystem crossing. The best result overall is given by the double hybrid functional mPW2PLYP, which is even able to reproduce quantitatively the three-state crossing region. We rationalize this results by noting that double hybrid functionals include a larger portion of double excitation character to the excited states.

Time series prediction: statistical and neural techniques

Science.gov (United States)

Zahirniak, Daniel R.; DeSimio, Martin P.

1996-03-01

In this paper we compare the performance of nonlinear neural network techniques to those of linear filtering techniques in the prediction of time series. Specifically, we compare the results of using the nonlinear systems, known as multilayer perceptron and radial basis function neural networks, with the results obtained using the conventional linear Wiener filter, Kalman filter and Widrow-Hoff adaptive filter in predicting future values of stationary and non- stationary time series. Our results indicate the performance of each type of system is heavily dependent upon the form of the time series being predicted and the size of the system used. In particular, the linear filters perform adequately for linear or near linear processes while the nonlinear systems perform better for nonlinear processes. Since the linear systems take much less time to be developed, they should be tried prior to using the nonlinear systems when the linearity properties of the time series process are unknown.

Frequency-dependent Dispersion Measures and Implications for Pulsar Timing

Science.gov (United States)

Cordes, J. M.; Shannon, R. M.; Stinebring, D. R.

2016-01-01

The dispersion measure (DM), the column density of free electrons to a pulsar, is shown to be frequency dependent because of multipath scattering from small-scale electron-density fluctuations. DMs vary between propagation paths whose transverse extent varies strongly with frequency, yielding arrival times that deviate from the high-frequency scaling expected for a cold, uniform, unmagnetized plasma (1/frequency2). Scaling laws for thin phase screens are verified with simulations; extended media are also analyzed. The rms DM difference across an octave band near 1.5 GHz is ˜ 4 × 10-5 pc cm-3 for pulsars at ˜1 kpc distance. The corresponding arrival-time variations are a few to hundreds of nanoseconds for DM ≲ 30 pc cm-3 but increase rapidly to microseconds or more for larger DMs and wider frequency ranges. Chromatic DMs introduce correlated noise into timing residuals with a power spectrum of “low pass” form. The correlation time is roughly the geometric mean of the refraction times for the highest and lowest radio frequencies used, ranging from days to years, depending on the pulsar. We discuss implications for methodologies that use large frequency separations or wide bandwidth receivers for timing measurements. Chromatic DMs are partially mitigable by including an additional chromatic term in arrival time models. Without mitigation, an additional term in the noise model for pulsar timing is implied. In combination with measurement errors from radiometer noise, an arbitrarily large increase in total frequency range (or bandwidth) will yield diminishing benefits and may be detrimental to overall timing precision.

3D-Laser-Scanning Technique Applied to Bulk Density Measurements of Apollo Lunar Samples

Science.gov (United States)

Macke, R. J.; Kent, J. J.; Kiefer, W. S.; Britt, D. T.

2015-01-01

In order to better interpret gravimetric data from orbiters such as GRAIL and LRO to understand the subsurface composition and structure of the lunar crust, it is import to have a reliable database of the density and porosity of lunar materials. To this end, we have been surveying these physical properties in both lunar meteorites and Apollo lunar samples. To measure porosity, both grain density and bulk density are required. For bulk density, our group has historically utilized sub-mm bead immersion techniques extensively, though several factors have made this technique problematic for our work with Apollo samples. Samples allocated for measurement are often smaller than optimal for the technique, leading to large error bars. Also, for some samples we were required to use pure alumina beads instead of our usual glass beads. The alumina beads were subject to undesirable static effects, producing unreliable results. Other investigators have tested the use of 3d laser scanners on meteorites for measuring bulk volumes. Early work, though promising, was plagued with difficulties including poor response on dark or reflective surfaces, difficulty reproducing sharp edges, and large processing time for producing shape models. Due to progress in technology, however, laser scanners have improved considerably in recent years. We tested this technique on 27 lunar samples in the Apollo collection using a scanner at NASA Johnson Space Center. We found it to be reliable and more precise than beads, with the added benefit that it involves no direct contact with the sample, enabling the study of particularly friable samples for which bead immersion is not possible

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

Science.gov (United States)

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

2014-09-01

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

Exact solution of the generalized time-dependent Jaynes-Cummings Hamiltonian

International Nuclear Information System (INIS)

Gruver, J.L.; Aliaga, J.; Cerdeira, H.A.; Proto, A.N.

1993-04-01

A time-dependent generalization of the Jaynes-Cummings Hamiltonian is studied using the maximum entropy formalism. The approach, related to a semi-Lie algebra, allows to find three different sets of physical relevant operators which describe the dynamics of the system for any temporal dependence. It is shown how the initial conditions of the operators are determined via the maximum entropy principle density operator, where the inclusion of the temperature turns the description of the problem into a thermodynamical one. The generalized time-independent Jaynes-Cummings Hamiltonian is exactly solved as a particular example. (author). 14 refs

Density determination of langmuir-blodgett monolayer films using x-ray reflectivity technique

International Nuclear Information System (INIS)

Damar Yoga Kusuma

2015-01-01

Monolayer deposition by Langmuir-Blodgett technique produces monolayer films that are uniform with controllable thickness down to nanometer scale. To evaluate the quality of the monolayer deposition, X-ray reflectivity technique are employed to monitor the monolayers density. Langmuir-Blodgett monolayer with good coverage and uniformity results in film density close to its macroscopic film counterpart whereas films with presence of air gaps shows lower density compared to its macroscopic film counterpart. (author)

Time-dependent embedding

OpenAIRE

Inglesfield, J. E.

2007-01-01

A method of solving the time-dependent Schr\\"odinger equation is presented, in which a finite region of space is treated explicitly, with the boundary conditions for matching the wave-functions on to the rest of the system replaced by an embedding term added on to the Hamiltonian. This time-dependent embedding term is derived from the Fourier transform of the energy-dependent embedding potential, which embeds the time-independent Schr\\"odinger equation. Results are presented for a one-dimensi...

Similarity solutions of the Fokker–Planck equation with time-dependent coefficients

International Nuclear Information System (INIS)

Lin, W.-T.; Ho, C.-L.

2012-01-01

In this work, we consider the solvability of the Fokker–Planck equation with both time-dependent drift and diffusion coefficients by means of the similarity method. By the introduction of the similarity variable, the Fokker–Planck equation is reduced to an ordinary differential equation. Adopting the natural requirement that the probability current density vanishes at the boundary, the resulting ordinary differential equation turns out to be integrable, and the probability density function can be given in closed form. New examples of exactly solvable Fokker–Planck equations are presented, and their properties analyzed. - Highlights: ► Scaling form of the Fokker–Planck equation with time-dependent drift and diffusion coefficients is derived. ► Exact similarity solution of the Fokker–Planck equation is given in closed forms. ► New examples of Fokker–Planck equations exactly solvable by similarity methods are discussed.

Domain wall motion and magnetization reversal processes in a FeSi picture frame single crystal studied by the time-dependent neutron depolarization technique

International Nuclear Information System (INIS)

Schaik, F.J. van.

1979-01-01

The three dimensional neutron depolarization technique, which gives detailed information about the static properties of ferromagnetic materials, has been extended to a method by means of which the time dependence of magnetic phenomena can be studied. The measurement of the neutron depolarization against time is made possible by applying a periodical magnetic field on the investigated specimen and by continuous sampling of the transmitted neutron intensity in time channels, which are started synchronously with the applied field. The technique has been used in the study of the magnetic domain structure at room temperature of a (010) [001] picture frame FeSi single crystal (3.5 wt.% Si) with outer dimensions of (15 x 10 x 0.26) mm and a frame width of 2.78 mm. (Auth.)

Quantum master equation method based on the broken-symmetry time-dependent density functional theory: application to dynamic polarizability of open-shell molecular systems.

Science.gov (United States)

Kishi, Ryohei; Nakano, Masayoshi

2011-04-21

A novel method for the calculation of the dynamic polarizability (α) of open-shell molecular systems is developed based on the quantum master equation combined with the broken-symmetry (BS) time-dependent density functional theory within the Tamm-Dancoff approximation, referred to as the BS-DFTQME method. We investigate the dynamic α density distribution obtained from BS-DFTQME calculations in order to analyze the spatial contributions of electrons to the field-induced polarization and clarify the contributions of the frontier orbital pair to α and its density. To demonstrate the performance of this method, we examine the real part of dynamic α of singlet 1,3-dipole systems having a variety of diradical characters (y). The frequency dispersion of α, in particular in the resonant region, is shown to strongly depend on the exchange-correlation functional as well as on the diradical character. Under sufficiently off-resonant condition, the dynamic α is found to decrease with increasing y and/or the fraction of Hartree-Fock exchange in the exchange-correlation functional, which enhances the spin polarization, due to the decrease in the delocalization effects of π-diradical electrons in the frontier orbital pair. The BS-DFTQME method with the BHandHLYP exchange-correlation functional also turns out to semiquantitatively reproduce the α spectra calculated by a strongly correlated ab initio molecular orbital method, i.e., the spin-unrestricted coupled-cluster singles and doubles.

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

Time-dependence and averaging techniques in atomic photoionization calculations

International Nuclear Information System (INIS)

Scheibner, K.F.

1984-01-01

Two distinct problems in the development and application of averaging techniques to photoionization calculations are considered. The first part of the thesis is concerned with the specific problem of near-resonant three-photon ionization in hydrogen, a process for which no cross section exists. Effects of the inclusion of the laser pulse characteristics (both temporal and spatial) on the dynamics of the ionization probability and of the metastable state probability are examined. It is found, for example, that the ionization probability can decrease with increasing field intensity. The temporal profile of the laser pulse is found to affect the dynamics very little, whereas the spatial character of the pulse can affect the results drastically. In the second part of the thesis techniques are developed for calculating averaged cross sections directly without first calculating a detailed cross section. Techniques are developed whereby the detailed cross section never has to be calculated as an intermediate step, but rather, the averaged cross section is calculated directly. A variation of the moment technique and a new method based on the stabilization technique are applied successfully to atomic hydrogen and helium

Time-dependent transport in interacting and noninteracting resonant-tunneling systems

DEFF Research Database (Denmark)

Jauho, Antti-Pekka; Wingreen, Ned S.; Meir, Yigal

1994-01-01

noninteracting resonant-tunneling system are presented. Due to the coherence between the leads and the resonant site, the current does not follow the driving signal adiabatically: a ''ringing'' current is found as a response to a voltage pulse, and a complex time dependence results in the case of harmonic......We consider a mesoscopic region coupled to two leads under the influence of external time-dependent voltages. The time dependence is coupled to source and drain contacts, the gates controlling the tunnel-barrier heights, or to the gates that define the mesoscopic region. We derive, with the Keldysh...... nonequilibrium-Green-function technique, a formal expression for the fully nonlinear, time-dependent current through the system. The analysis admits arbitrary interactions in the mesoscopic region, but the leads are treated as noninteracting. For proportionate coupling to the leads, the time-averaged current...

Transit time corrected arterial spin labeling technique aids to overcome delayed transit time effect

International Nuclear Information System (INIS)

Yun, Tae Jin; Sohn, Chul-Ho; Yoo, Roh-Eul; Kang, Kyung Mi; Choi, Seung Hong; Kim, Ji-hoon; Park, Sun-Won; Hwang, Moonjung; Lebel, R.M.

2018-01-01

This study aimed to evaluate the usefulness of transit time corrected cerebral blood flow (CBF) maps based on multi-phase arterial spin labeling MR perfusion imaging (ASL-MRP). The Institutional Review Board of our hospital approved this retrospective study. Written informed consent was waived. Conventional and multi-phase ASL-MRPs and dynamic susceptibility contrast MR perfusion imaging (DSC-MRP) were acquired for 108 consecutive patients. Vascular territory-based volumes of interest were applied to CBF and time to peak (TTP) maps obtained from DSC-MRP and CBF maps obtained from conventional and multi-phase ASL-MRPs. The concordances between normalized CBF (nCBF) from DSC-MRP and nCBF from conventional and transition time corrected CBF maps from multi-phase ASL-MRP were evaluated using Bland-Altman analysis. In addition, the dependence of difference between nCBF (ΔnCBF) values obtained from DSC-MRP and conventional ASL-MRP (or multi-phase ASL-MRP) on TTP obtained from DSC-MRP was also analyzed using regression analysis. The values of nCBFs from conventional and multi-phase ASL-MRPs had lower values than nCBF based on DSC-MRP (mean differences, 0.08 and 0.07, respectively). The values of ΔnCBF were dependent on TTP values from conventional ASL-MRP technique (F = 5.5679, P = 0.0384). No dependency of ΔnCBF on TTP values from multi-phase ASL-MRP technique was revealed (F = 0.1433, P > 0.05). The use of transit time corrected CBF maps based on multi-phase ASL-MRP technique can overcome the effect of delayed transit time on perfusion maps based on conventional ASL-MRP. (orig.)

Transit time corrected arterial spin labeling technique aids to overcome delayed transit time effect

Energy Technology Data Exchange (ETDEWEB)

Yun, Tae Jin; Sohn, Chul-Ho; Yoo, Roh-Eul; Kang, Kyung Mi; Choi, Seung Hong; Kim, Ji-hoon [Seoul National University Medical Research Center, Institute of Radiation Medicine, Seoul (Korea, Republic of); Seoul National University Hospital, Department of Radiology, Seoul (Korea, Republic of); Park, Sun-Won [Seoul National University Medical Research Center, Institute of Radiation Medicine, Seoul (Korea, Republic of); Seoul National University Boramae Medical Center, Department of Radiology, Seoul (Korea, Republic of); Hwang, Moonjung [GE Healthcare Korea, Seoul (Korea, Republic of); Lebel, R.M. [GE Healthcare Canada, Calgary (Canada)

2018-03-15

This study aimed to evaluate the usefulness of transit time corrected cerebral blood flow (CBF) maps based on multi-phase arterial spin labeling MR perfusion imaging (ASL-MRP). The Institutional Review Board of our hospital approved this retrospective study. Written informed consent was waived. Conventional and multi-phase ASL-MRPs and dynamic susceptibility contrast MR perfusion imaging (DSC-MRP) were acquired for 108 consecutive patients. Vascular territory-based volumes of interest were applied to CBF and time to peak (TTP) maps obtained from DSC-MRP and CBF maps obtained from conventional and multi-phase ASL-MRPs. The concordances between normalized CBF (nCBF) from DSC-MRP and nCBF from conventional and transition time corrected CBF maps from multi-phase ASL-MRP were evaluated using Bland-Altman analysis. In addition, the dependence of difference between nCBF (ΔnCBF) values obtained from DSC-MRP and conventional ASL-MRP (or multi-phase ASL-MRP) on TTP obtained from DSC-MRP was also analyzed using regression analysis. The values of nCBFs from conventional and multi-phase ASL-MRPs had lower values than nCBF based on DSC-MRP (mean differences, 0.08 and 0.07, respectively). The values of ΔnCBF were dependent on TTP values from conventional ASL-MRP technique (F = 5.5679, P = 0.0384). No dependency of ΔnCBF on TTP values from multi-phase ASL-MRP technique was revealed (F = 0.1433, P > 0.05). The use of transit time corrected CBF maps based on multi-phase ASL-MRP technique can overcome the effect of delayed transit time on perfusion maps based on conventional ASL-MRP. (orig.)

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

Directory of Open Access Journals (Sweden)

Karsten Schönrogge

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

Global asymptotic stability of density dependent integral population projection models.

Science.gov (United States)

Rebarber, Richard; Tenhumberg, Brigitte; Townley, Stuart

2012-02-01

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

FDTD based transition time dependent crosstalk analysis for coupled RLC interconnects

International Nuclear Information System (INIS)

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

2014-01-01

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

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

Science.gov (United States)

McPeek, Mark A

2012-12-01

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

The time-dependent Hartree-Fock equations with Coulomb two-body interaction

International Nuclear Information System (INIS)

Chadam, J.M.; Glassey, R.T.

1975-06-01

The existence and uniqueness of global solutions to the Cauchy problem is proved in the space of ''smooth'' density matrices for the time-dependent Hartree-Fock equations describing the motion of finite Fermi systems interacting via a Coulomb two-body potential [fr

Global Population Density Grid Time Series Estimates

Data.gov (United States)

National Aeronautics and Space Administration — Global Population Density Grid Time Series Estimates provide a back-cast time series of population density grids based on the year 2000 population grid from SEDAC's...

Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory

DEFF Research Database (Denmark)

Olsen, Thomas; Thygesen, Kristian Sommer

2014-01-01

We demonstrate that ground-state energies approaching chemical accuracy can be obtained by combining the adiabatic-connection fluctuation-dissipation theorem with time-dependent densityfunctional theory. The key ingredient is a renormalization scheme, which eliminates the divergence...

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

FREQUENCY-DEPENDENT DISPERSION MEASURES AND IMPLICATIONS FOR PULSAR TIMING

Energy Technology Data Exchange (ETDEWEB)

Cordes, J. M. [Astronomy Department, Cornell University, Ithaca, NY 14853 (United States); Shannon, R. M. [CSIRO Astronomy and Space Science, Box 76, Epping, NSW 1710 (Australia); Stinebring, D. R., E-mail: cordes@astro.cornell.edu, E-mail: ryan.shannon@csiro.au, E-mail: dan.stinebring@oberlin.edu [Department of Physics and Astronomy, Oberlin College, Oberlin, OH 44074 (United States)

2016-01-20

The dispersion measure (DM), the column density of free electrons to a pulsar, is shown to be frequency dependent because of multipath scattering from small-scale electron-density fluctuations. DMs vary between propagation paths whose transverse extent varies strongly with frequency, yielding arrival times that deviate from the high-frequency scaling expected for a cold, uniform, unmagnetized plasma (1/frequency{sup 2}). Scaling laws for thin phase screens are verified with simulations; extended media are also analyzed. The rms DM difference across an octave band near 1.5 GHz is ∼ 4 × 10{sup −5} pc cm{sup −3} for pulsars at ∼1 kpc distance. The corresponding arrival-time variations are a few to hundreds of nanoseconds for DM ≲ 30 pc cm{sup −3} but increase rapidly to microseconds or more for larger DMs and wider frequency ranges. Chromatic DMs introduce correlated noise into timing residuals with a power spectrum of “low pass” form. The correlation time is roughly the geometric mean of the refraction times for the highest and lowest radio frequencies used, ranging from days to years, depending on the pulsar. We discuss implications for methodologies that use large frequency separations or wide bandwidth receivers for timing measurements. Chromatic DMs are partially mitigable by including an additional chromatic term in arrival time models. Without mitigation, an additional term in the noise model for pulsar timing is implied. In combination with measurement errors from radiometer noise, an arbitrarily large increase in total frequency range (or bandwidth) will yield diminishing benefits and may be detrimental to overall timing precision.

Time-Dependent Density Functional Theory Analysis of Triphenylamine-Functionalized Graphene Doped with Transition Metals for Photocatalytic Hydrogen Production.

Science.gov (United States)

Mota, Elder A V; Neto, Abel F G; Marques, Francisco C; Mota, Gunar V S; Martins, Marcelo G; Costa, Fabio L P; Borges, Rosivaldo S; Neto, Antonio M J C

2018-07-01

The electronic structures and optical properties of triphenylamine-functionalized graphene (G-TPA) doped with transition metals, using water as a solvent, were theoretically investigated to verify the efficiency of photocatalytic hydrogen production with the use of transition metals. This study was performed by Density Functional Theory and Time-dependent Density Functional Theory through Gaussian 09W software, adopting the B3LYP functional for all structures. The 6-31g(d) basis set was used for H, C and N atoms, and the LANL2DZ basis set for transition metals using the Effective Core Potentials method. Two approaches were adopted: (1) using single metallic dopants (Ni, Pd, Fe, Os and Pt) and (2) using combinations of Ni with the other dopants (NiPd, NiPt, NiFe and NiOs). The DOS spectra reveal an increase of accessible states in the valence shell, in addition to a gap decrease for all dopants. This doping also increases the absorption in the visible region of solar radiation where sunlight is most intense (400 nm to 700 nm), with additional absorption peaks. The results lead us to propose the G-TPA structures doped with Ni, Pd, Pt, NiPt or NiPd to be novel catalysts for the conversion of solar energy for photocatalytic hydrogen production, since they improve the absorption of solar energy in the range of interest for solar radiation; and act as reaction centers, reducing the required overpotential for hydrogen production from water.

Role of the chemical bonding for the time-dependent electron transport through an interacting quantum dot

KAUST Repository

Goker, Ali

2011-06-01

A combination of ab initio and many-body calculations is utilized to determine the effects of the bonding in Au electrodes on the time dependent current through a quantum dot suddenly shifted into the Kondo regime by a gate voltage. For an asymmetrically coupled system the instantaneous conductance exhibits fluctuations. The frequencies of the fluctuations turn out to be proportional to the energetic separation between the dominating peaks in the density of states and the Fermi level. The chemical bonding in the electrodes, thus, drastically alters the transient current, which can be accessed by ultrafast pump-probe techniques. © 2011 Elsevier B.V. All rights reserved.

Role of the chemical bonding for the time-dependent electron transport through an interacting quantum dot

KAUST Repository

Goker, Ali; Zhu, Zhiyong; Manchon, Aurelien; Schwingenschlö gl, Udo

2011-01-01

A combination of ab initio and many-body calculations is utilized to determine the effects of the bonding in Au electrodes on the time dependent current through a quantum dot suddenly shifted into the Kondo regime by a gate voltage. For an asymmetrically coupled system the instantaneous conductance exhibits fluctuations. The frequencies of the fluctuations turn out to be proportional to the energetic separation between the dominating peaks in the density of states and the Fermi level. The chemical bonding in the electrodes, thus, drastically alters the transient current, which can be accessed by ultrafast pump-probe techniques. © 2011 Elsevier B.V. All rights reserved.

Time-Dependent Variations of Accretion Disk

Directory of Open Access Journals (Sweden)

Hye-Weon Na

1987-06-01

Full Text Available In dward nova we assume the primary star as a white dwarf and the secondary as the late type star which filled Roche lobe. Mass flow from the secondary star leads to the formation of thin accretion disk around the white dwarf. We use the α parameter as viscosity to maintain the disk form and propose that the outburst in dwarf nova cause the steep increase of source term. With these assumptions we solve the basic equations of stellar structure using Newton-Raphson method. We show the physical parameters like temperature, density, pressure, opacity, surface density, height and flux to the radius of disk. Changing the value of α, we compare several parameters when mass flow rate is constant with those of when luminosity of disk is brightest. At the same time, we obtain time-dependent variations of luminosity and mass of disk. We propose the suitable range of α is 0.15-0.18 to the difference of luminosity. We compare several parameters of disk with those of the normal late type stars which have the same molecular weight of disk is lower. Maybe the outburst in dwarf nova is due to the variation of the α value instead of increment of mass flow from the secondary star.

Tokamak power reactor ignition and time dependent fractional power operation

International Nuclear Information System (INIS)

Vold, E.L.; Mau, T.K.; Conn, R.W.

1986-06-01

A flexible time-dependent and zero-dimensional plasma burn code with radial profiles was developed and employed to study the fractional power operation and the thermal burn control options for an INTOR-sized tokamak reactor. The code includes alpha thermalization and a time-dependent transport loss which can be represented by any one of several currently popular scaling laws for energy confinement time. Ignition parameters were found to vary widely in density-temperature (n-T) space for the range of scaling laws examined. Critical ignition issues were found to include the extent of confinement time degradation by alpha heating, the ratio of ion to electron transport power loss, and effect of auxiliary heating on confinement. Feedback control of the auxiliary power and ion fuel sources are shown to provide thermal stability near the ignition curve

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

Directory of Open Access Journals (Sweden)

Kranenbarg Sander

2010-10-01

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

A (time-dependent) density functional theory study of the optoelectronic properties of bis-triisopropylsilylethynyl-functionalized acenes

International Nuclear Information System (INIS)

Malloci, G.; Cappellini, G.; Mulas, G.; Mattoni, A.

2013-01-01

We report a comparative study of the optoelectronic properties of small acenes (benzene, anthracene, and pentacene) and their bis-triisopropylsilylethynyl (TIPS) functionalized counterparts. We computed the fundamental gap using density functional theory (DFT) in the framework of the ΔSCF scheme, and the optical absorption spectra by means of time-dependent DFT. Upon TIPS functionalization we observed a lowering of the ionization energy and a rise of the electron affinity; we consequently predict a systematic reduction of the fundamental electronic gap which decreases from ∼ 40% for benzene to ∼ 16% for pentacene. This trend is reflected in the computed optical absorption spectra: for all TIPS-molecules the onset of absorption is red-shifted as compared to their plain precursors. In the case of TIPS-pentacene, in particular, the computed spectrum agrees with the available experimental data. - Highlights: • We evaluate the effect of triisopropylsilylethynyl (TIPS)-substitution on acenes. • We compared the fundamental gap and the optical absorption as a function of size. • We found a general gap reduction following TIPS functionalization. • The gap reduction decreases at increasing size, from 40% for n = 1 to 16% for n = 5. • The onset of absorption is red-shifted as compared to TIPS precursors

A (time-dependent) density functional theory study of the optoelectronic properties of bis-triisopropylsilylethynyl-functionalized acenes

Energy Technology Data Exchange (ETDEWEB)

Malloci, G., E-mail: giuliano.malloci@dsf.unica.it [Istituto Officina dei Materiali (CNR-IOM), Unità di Cagliari, Cittadella Universitaria, I-09042 Monserrato (Italy); Cappellini, G. [Istituto Officina dei Materiali (CNR-IOM), Unità di Cagliari, Cittadella Universitaria, I-09042 Monserrato (Italy); Dipartimento di Fisica, Università degli Studi di Cagliari, Cittadella Universitaria, I-09042 Monserrato (Italy); Mulas, G. [INAF-Osservatorio Astronomico di Cagliari, Strada 54, Località Poggio dei Pini, I-09012 Capoterra (Italy); Mattoni, A. [Istituto Officina dei Materiali (CNR-IOM), Unità di Cagliari, Cittadella Universitaria, I-09042 Monserrato (Italy)

2013-09-30

We report a comparative study of the optoelectronic properties of small acenes (benzene, anthracene, and pentacene) and their bis-triisopropylsilylethynyl (TIPS) functionalized counterparts. We computed the fundamental gap using density functional theory (DFT) in the framework of the ΔSCF scheme, and the optical absorption spectra by means of time-dependent DFT. Upon TIPS functionalization we observed a lowering of the ionization energy and a rise of the electron affinity; we consequently predict a systematic reduction of the fundamental electronic gap which decreases from ∼ 40% for benzene to ∼ 16% for pentacene. This trend is reflected in the computed optical absorption spectra: for all TIPS-molecules the onset of absorption is red-shifted as compared to their plain precursors. In the case of TIPS-pentacene, in particular, the computed spectrum agrees with the available experimental data. - Highlights: • We evaluate the effect of triisopropylsilylethynyl (TIPS)-substitution on acenes. • We compared the fundamental gap and the optical absorption as a function of size. • We found a general gap reduction following TIPS functionalization. • The gap reduction decreases at increasing size, from 40% for n = 1 to 16% for n = 5. • The onset of absorption is red-shifted as compared to TIPS precursors.

Predicting critical transitions in dynamical systems from time series using nonstationary probability density modeling.

Science.gov (United States)

Kwasniok, Frank

2013-11-01

A time series analysis method for predicting the probability density of a dynamical system is proposed. A nonstationary parametric model of the probability density is estimated from data within a maximum likelihood framework and then extrapolated to forecast the future probability density and explore the system for critical transitions or tipping points. A full systematic account of parameter uncertainty is taken. The technique is generic, independent of the underlying dynamics of the system. The method is verified on simulated data and then applied to prediction of Arctic sea-ice extent.

Optical properties of body-centered tetragonal C4: Insights from many-body perturbation and time-dependent density functional theories

Science.gov (United States)

Tarighi Ahmadpour, Mahdi; Rostamnejadi, Ali; Hashemifar, S. Javad

2018-04-01

We study the electronic structure and optical properties of a body-centered tetragonal phase of carbon (bct-C4) within the framework of time-dependent density functional theory and Bethe-Salpeter equation. The results indicate that the optical properties of bct-C4 are strongly affected by the electron-hole interaction. It is demonstrated that the long-range corrected exchange-correlation kernels could fairly reproduce the Bethe-Salpeter equation results. The effective carrier number reveals that at energies above 30 eV, the excitonic effects are not dominant any more and that the optical transitions originate mainly from electronic excitations. The emerged peaks in the calculated electron energy loss spectra are discussed in terms of plasmon excitations and interband transitions. The results of the research indicate that bct-C4 is an indirect wide-band-gap semiconductor, which is transparent in the visible region and opaque in the ultraviolet spectral range.

A simple method to calculate first-passage time densities with arbitrary initial conditions

Science.gov (United States)

Nyberg, Markus; Ambjörnsson, Tobias; Lizana, Ludvig

2016-06-01

Numerous applications all the way from biology and physics to economics depend on the density of first crossings over a boundary. Motivated by the lack of general purpose analytical tools for computing first-passage time densities (FPTDs) for complex problems, we propose a new simple method based on the independent interval approximation (IIA). We generalise previous formulations of the IIA to include arbitrary initial conditions as well as to deal with discrete time and non-smooth continuous time processes. We derive a closed form expression for the FPTD in z and Laplace-transform space to a boundary in one dimension. Two classes of problems are analysed in detail: discrete time symmetric random walks (Markovian) and continuous time Gaussian stationary processes (Markovian and non-Markovian). Our results are in good agreement with Langevin dynamics simulations.

Electromagnetic considerations for RF current density imaging [MRI technique].

Science.gov (United States)

Scott, G C; Joy, M G; Armstrong, R L; Henkelman, R M

1995-01-01

Radio frequency current density imaging (RF-CDI) is a recent MRI technique that can image a Larmor frequency current density component parallel to B(0). Because the feasibility of the technique was demonstrated only for homogeneous media, the authors' goal here is to clarify the electromagnetic assumptions and field theory to allow imaging RF currents in heterogeneous media. The complete RF field and current density imaging problem is posed. General solutions are given for measuring lab frame magnetic fields from the rotating frame magnetic field measurements. For the general case of elliptically polarized fields, in which current and magnetic field components are not in phase, one can obtain a modified single rotation approximation. Sufficient information exists to image the amplitude and phase of the RF current density parallel to B(0) if the partial derivative in the B(0) direction of the RF magnetic field (amplitude and phase) parallel to B(0) is much smaller than the corresponding current density component. The heterogeneous extension was verified by imaging conduction and displacement currents in a phantom containing saline and pure water compartments. Finally, the issues required to image eddy currents are presented. Eddy currents within a sample will distort both the transmitter coil reference system, and create measurable rotating frame magnetic fields. However, a three-dimensional electro-magnetic analysis will be required to determine how the reference system distortion affects computed eddy current images.

Enabling time-dependent uncertain eco-weights for road networks

DEFF Research Database (Denmark)

Hu, Jilin; Yang, Bin; Jensen, Christian S.

2017-01-01

travel costs. Based on the techniques above, different histogram aggregation methods are proposed to accurately estimate time-dependent GHG emissions for routes. Based on a 200-million GPS record data set collected from 150 vehicles in Denmark over two years, a comprehensive empirical study is conducted...... transportation. The foundation of eco-routing is a weighted-graph representation of a road network in which road segments, or edges, are associated with eco-weights that capture the GHG emissions caused by traversing the edges. Due to the dynamics of traffic, the eco-weights are best modeled as being time...... dependent and uncertain. We formalize the problem of assigning a time-dependent, uncertain eco-weight to each edge in a road network based on historical GPS records. In particular, a sequence of histograms is employed to describe the uncertain eco-weight of an edge at different time intervals. Compression...

Density-dependence as a size-independent regulatory mechanism.

Science.gov (United States)

de Vladar, Harold P

2006-01-21

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

Measurement of the Time Dependence of Neutron Slowing-Down and Therma in Heavy Water

Energy Technology Data Exchange (ETDEWEB)

Moeller, E

1966-03-15

The behaviour of neutrons during their slowing-down and thermalization in heavy water has been followed on the time scale by measurements of the time-dependent rate of reaction between the flux and the three spectrum indicators indium, cadmium and gadolinium. The space dependence of the reaction rate curves has also been studied. The time-dependent density at 1.46 eV is well reproduced by a function, given by von Dardel, and a time for the maximum density of 7.1 {+-} 0.3 {mu}s has been obtained for this energy in deuterium gas in agreement with the theoretical value of 7.2 {mu}s. The spatial variation of this time is in accord with the calculations by Claesson. The slowing- down time to 0.2 eV has been found to be 16.3 {+-}2.4 {mu}s. The approach to the equilibrium spectrum takes place with a time constant of 33 {+-}4 {mu}s, and the equilibrium has been established after about 200 {mu}s. Comparison of the measured curves for cadmium and gadolinium with multigroup calculations of the time-dependent flux and reaction rate show the superiority of the scattering models for heavy water of Butler and of Brown and St. John over the mass 2 gas model. The experiment has been supplemented with Monte Carlo calculations of the slowing down time.

Measurement of the Time Dependence of Neutron Slowing-Down and Therma in Heavy Water

International Nuclear Information System (INIS)

Moeller, E.

1966-03-01

The behaviour of neutrons during their slowing-down and thermalization in heavy water has been followed on the time scale by measurements of the time-dependent rate of reaction between the flux and the three spectrum indicators indium, cadmium and gadolinium. The space dependence of the reaction rate curves has also been studied. The time-dependent density at 1.46 eV is well reproduced by a function, given by von Dardel, and a time for the maximum density of 7.1 ± 0.3 μs has been obtained for this energy in deuterium gas in agreement with the theoretical value of 7.2 μs. The spatial variation of this time is in accord with the calculations by Claesson. The slowing- down time to 0.2 eV has been found to be 16.3 ±2.4 μs. The approach to the equilibrium spectrum takes place with a time constant of 33 ±4 μs, and the equilibrium has been established after about 200 μs. Comparison of the measured curves for cadmium and gadolinium with multigroup calculations of the time-dependent flux and reaction rate show the superiority of the scattering models for heavy water of Butler and of Brown and St. John over the mass 2 gas model. The experiment has been supplemented with Monte Carlo calculations of the slowing down time

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.

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

Science.gov (United States)

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

2018-01-01

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

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.

Predictive densities for day-ahead electricity prices using time-adaptive quantile regression

DEFF Research Database (Denmark)

Jónsson, Tryggvi; Pinson, Pierre; Madsen, Henrik

2014-01-01

A large part of the decision-making problems actors of the power system are facing on a daily basis requires scenarios for day-ahead electricity market prices. These scenarios are most likely to be generated based on marginal predictive densities for such prices, then enhanced with a temporal...... dependence structure. A semi-parametric methodology for generating such densities is presented: it includes: (i) a time-adaptive quantile regression model for the 5%–95% quantiles; and (ii) a description of the distribution tails with exponential distributions. The forecasting skill of the proposed model...

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.

Description of plasmon-like band in silver clusters: the importance of the long-range Hartree-Fock exchange in time-dependent density-functional theory simulations.

Science.gov (United States)

Rabilloud, Franck

2014-10-14

Absorption spectra of Ag20 and Ag55(q) (q = +1, -3) nanoclusters are investigated in the framework of the time-dependent density functional theory in order to analyse the role of the d electrons in plasmon-like band of silver clusters. The description of the plasmon-like band from calculations using density functionals containing an amount of Hartree-Fock exchange at long range, namely, hybrid and range-separated hybrid (RSH) density functionals, is in good agreement with the classical interpretation of the plasmon-like structure as a collective excitation of valence s-electrons. In contrast, using local or semi-local exchange functionals (generalized gradient approximations (GGAs) or meta-GGAs) leads to a strong overestimation of the role of d electrons in the plasmon-like band. The semi-local asymptotically corrected model potentials also describe the plasmon as mainly associated to d electrons, though calculated spectra are in fairly good agreement with those calculated using the RSH scheme. Our analysis shows that a portion of non-local exchange modifies the description of the plasmon-like band.

Time-dependent mobility and recombination of the photoinduced charge carriers in conjugated polymer/fullerene bulk heterojunction solar cells

Science.gov (United States)

Mozer, A. J.; Dennler, G.; Sariciftci, N. S.; Westerling, M.; Pivrikas, A.; Österbacka, R.; Juška, G.

2005-07-01

Time-dependent mobility and recombination in the blend of poly[2-methoxy-5-(3,7-dimethyloctyloxy)-phenylene vinylene] (MDMO-PPV) and 1-(3-methoxycarbonyl)propyl-1-phenyl-(6,6)- C61 (PCBM) is studied simultaneously using the photoinduced charge carrier extraction by linearly increasing voltage technique. The charge carriers are photogenerated by a strongly absorbed, 3 ns laser flash, and extracted by the application of a reverse bias voltage pulse after an adjustable delay time (tdel) . It is found that the mobility of the extracted charge carriers decreases with increasing delay time, especially shortly after photoexcitation. The time-dependent mobility μ(t) is attributed to the energy relaxation of the charge carriers towards the tail states of the density of states distribution. A model based on a dispersive bimolecular recombination is formulated, which properly describes the concentration decay of the extracted charge carriers at all measured temperatures and concentrations. The calculated bimolecular recombination coefficient β(t) is also found to be time-dependent exhibiting a power law dependence as β(t)=β0t-(1-γ) with increasing slope (1-γ) with decreasing temperatures. The temperature dependence study reveals that both the mobility and recombination of the photogenerated charge carriers are thermally activated processes with activation energy in the range of 0.1 eV. Finally, the direct comparison of μ(t) and β(t) shows that the recombination of the long-lived charge carriers is controlled by diffusion.

Temperature dependant thermal and mechanical properties of a metal-phase change layer interface using the time resolved pump probe technique

International Nuclear Information System (INIS)

Schick, V; Battaglia, J-L; Kusiak, A; Rossignol, C; Wiemer, C

2011-01-01

Time Resolved Pump Probe (TRPP) technique has been implemented to study the thermal and mechanical properties of Ge 2 Sb 2 Te 5 (GST) film deposited on a silicon substrate. According to the knowledge of the thermal properties of the GST layer, the temperature dependant Thermal Boundary Resistance (TBR) at the metal-GST interface is evaluated. Measuring the acoustic oscillation and more particularly its damping leads to characterize the adhesion at the metal - GST interface. This quantity can be efficiently related to the temperature dependent TBR in the 25 deg. C - 400 deg. C range. The TBR increases with temperature and follows the changes of the crystalline structure of materials. A linear relation between the acoustic reflection coefficient and the logarithm of the thermal boundary resistance is found.

Temperature-dependent surface density of alkylthiol monolayers on gold nanocrystals

Science.gov (United States)

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

2018-03-01

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

Field, temperature, and angle dependent critical current density Jc(H,T, ) in coated conductors obtained via contact-free methods

Energy Technology Data Exchange (ETDEWEB)

Thompson, James R [ORNL; Sinclair IV, John W [ORNL; Christen, David K [ORNL; Zhang, Yifei [ORNL; Zuev, Yuri L [ORNL; Cantoni, Claudia [ORNL; Chen, Y [SuperPower Incorporated, Schenectady, New York; Selvamanickam, V. [SuperPower Incorporated, Schenectady, New York

2010-01-01

Applications of coated conductors based on high-Tc superconductors often require detailed knowledge of their critical current density Jc as a function of magnetic field orientation as well as field strength and temperature. This work demonstrates experimental methods to obtain the angularly dependent Jc using contact-free magnetic measurements, and qualifies those methods using several well defined conditions. The studies complement traditional transport techniques and are readily extended to conditions of field and temperature where the current density is very large and transport methods become difficult. Results on representative materials are presented.

Application of Time-Dependent Density Functional and Natural Bond Orbital Theories to the UV-vis Absorption Spectra of Some Phenolic Compounds.

Science.gov (United States)

Marković, Svetlana; Tošović, Jelena

2015-09-03

The UV-vis properties of 22 natural phenolic compounds, comprising anthraquinones, neoflavonoids, and flavonoids were systematically examined. The time-dependent density functional theory (TDDFT) approach in combination with the B3LYP, B3LYP-D2, B3P86, and M06-2X functionals was used to simulate the UV-vis spectra of the investigated compounds. It was shown that all methods exhibit very good (B3LYP slightly better) performance in reproducing the examined UV-vis spectra. However, the shapes of the Kohn-Sham molecular orbitals (MOs) involved in electronic transitions were misleading in constructing the MO correlation diagrams. To provide better understanding of redistribution of electron density upon excitation, the natural bond orbital (NBO) analysis was applied. Bearing in mind the spatial and energetic separations, as well as the character of the π bonding, lone pair, and π* antibonding natural localized molecular orbitals (NLMOs), the "NLMO clusters" were constructed. NLMO cluster should be understood as a part of a molecule characterized with distinguished electron density. It was shown that all absorption bands including all electronic transitions need to be inspected to fully understand the UV-vis spectrum of a certain compound, and, thus, to learn more about its UV-vis light absorption. Our investigation showed that the TDDFT and NBO theories are complementary, as the results from the two approaches can be combined to interpret the UV-vis spectra. Agreement between the predictions of the TDDFT approach and those based on the NLMO clusters is excellent in the case of major electronic transitions and long wavelengths. It should be emphasized that the approach for investigation of UV-vis light absorption based on the NLMO clusters is applied for the first time.

Time dependent black holes and thermal equilibration

International Nuclear Information System (INIS)

Bak, Dongsu; Gutperle, Michael; Karch, Andreas

2007-01-01

We study aspects of a recently proposed exact time dependent black hole solution of IIB string theory using the AdS/CFT correspondence. The dual field theory is a thermal system in which initially a vacuum density for a non-conserved operator is turned on. We can see that in agreement with general thermal field theory expectation the system equilibrates: the expectation value of the non-conserved operator goes to zero exponentially and the entropy increases. In the field theory the process can be described quantitatively in terms of a thermofield state and exact agreement with the gravity answers is found

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

International Nuclear Information System (INIS)

Chen Yuede; Wen Xinjian

2007-01-01

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

Smooth time-dependent receiver operating characteristic curve estimators.

Science.gov (United States)

Martínez-Camblor, Pablo; Pardo-Fernández, Juan Carlos

2018-03-01

The receiver operating characteristic curve is a popular graphical method often used to study the diagnostic capacity of continuous (bio)markers. When the considered outcome is a time-dependent variable, two main extensions have been proposed: the cumulative/dynamic receiver operating characteristic curve and the incident/dynamic receiver operating characteristic curve. In both cases, the main problem for developing appropriate estimators is the estimation of the joint distribution of the variables time-to-event and marker. As usual, different approximations lead to different estimators. In this article, the authors explore the use of a bivariate kernel density estimator which accounts for censored observations in the sample and produces smooth estimators of the time-dependent receiver operating characteristic curves. The performance of the resulting cumulative/dynamic and incident/dynamic receiver operating characteristic curves is studied by means of Monte Carlo simulations. Additionally, the influence of the choice of the required smoothing parameters is explored. Finally, two real-applications are considered. An R package is also provided as a complement to this article.

Time dependent mean-field games

KAUST Repository

Gomes, Diogo A.

2014-01-06

We consider time dependent mean-field games (MFG) with a local power-like dependence on the measure and Hamiltonians satisfying both sub and superquadratic growth conditions. We establish existence of smooth solutions under a certain set of conditions depending both on the growth of the Hamiltonian as well as on the dimension. In the subquadratic case this is done by combining a Gagliardo-Nirenberg type of argument with a new class of polynomial estimates for solutions of the Fokker-Planck equation in terms of LrLp- norms of DpH. These techniques do not apply to the superquadratic case. In this setting we recur to a delicate argument that combines the non-linear adjoint method with polynomial estimates for solutions of the Fokker-Planck equation in terms of L1L1-norms of DpH. Concerning the subquadratic case, we substantially improve and extend the results previously obtained. Furthermore, to the best of our knowledge, the superquadratic case has not been addressed in the literature yet. In fact, it is likely that our estimates may also add to the current understanding of Hamilton-Jacobi equations with superquadratic Hamiltonians.

Technique for fabrication of gradual standards of radiographic image blachening density

International Nuclear Information System (INIS)

Borovin, I.V.; Kondina, M.A.

1987-01-01

The technique of fabrication of gradual standards of blackening density for industrial radiography by contact printing from a negative is described. The technique is designed for possibilities of industrial laboratoriesof radiation defectoscopy possessing no special-purpose sensitometric equipment

Pulsed time-of-flight refractometry measurements of the electron density in the T-11M tokamak

International Nuclear Information System (INIS)

Petrov, A.A.; Petrov, V.G.; Malyshev, A.Yu.; Markov, V.K.; Babarykin, A.V.

2002-01-01

A new method for measuring the plasma density in magnetic confinement systems - pulsed time-of-flight refractometry - is developed and tested experimentally in the T-11M tokamak. The method is based on the measurements of the time delay of short (with a duration of several nanoseconds) microwave pulses propagating through the plasma. When the probing frequency is much higher than the plasma frequency, the measured delay in the propagation time is proportional to the line-averaged electron density regardless of the density profile. A key problem in such measurements is the short time delay of the pulse in the plasma (∼1 ns or less for small devices) and, consequently, low accuracy of the measurements of the average density. Various methods for improving the accuracy of such measurements are proposed and implemented in the T-11M experiments. The measurements of the line-averaged density in the T-11M tokamak in the low-density plasma regime are performed. The results obtained agree satisfactorily with interferometric data. The measurement errors are analyzed, and the possibility of using this technique to measure the electron density profile and the position of the plasma column is discussed

The Limit Behavior of a Stochastic Logistic Model with Individual Time-Dependent Rates

Directory of Open Access Journals (Sweden)

Yilun Shang

2013-01-01

Full Text Available We investigate a variant of the stochastic logistic model that allows individual variation and time-dependent infection and recovery rates. The model is described as a heterogeneous density dependent Markov chain. We show that the process can be approximated by a deterministic process defined by an integral equation as the population size grows.

A hybrid metaheuristic for the time-dependent vehicle routing problem with hard time windows

Directory of Open Access Journals (Sweden)

N. Rincon-Garcia

2017-01-01

Full Text Available This article paper presents a hybrid metaheuristic algorithm to solve the time-dependent vehicle routing problem with hard time windows. Time-dependent travel times are influenced by different congestion levels experienced throughout the day. Vehicle scheduling without consideration of congestion might lead to underestimation of travel times and consequently missed deliveries. The algorithm presented in this paper makes use of Large Neighbourhood Search approaches and Variable Neighbourhood Search techniques to guide the search. A first stage is specifically designed to reduce the number of vehicles required in a search space by the reduction of penalties generated by time-window violations with Large Neighbourhood Search procedures. A second stage minimises the travel distance and travel time in an ‘always feasible’ search space. Comparison of results with available test instances shows that the proposed algorithm is capable of obtaining a reduction in the number of vehicles (4.15%, travel distance (10.88% and travel time (12.00% compared to previous implementations in reasonable time.

Evaluation of techniques for determining the density of fine woody debris

Science.gov (United States)

Becky Fasth; Mark E. Harmon; Christopher W. Woodall; Jay. Sexton

2010-01-01

Evaluated various techniques for determining the density (i.e., bulk density) of fine woody debris during forest inventory activities. It was found that only experts in dead wood inventory may be able to identify fine woody debris stages of decay. Suggests various future research directions such as...

Wave function for time-dependent harmonically confined electrons in a time-dependent electric field.

Science.gov (United States)

Li, Yu-Qi; Pan, Xiao-Yin; Sahni, Viraht

2013-09-21

The many-body wave function of a system of interacting particles confined by a time-dependent harmonic potential and perturbed by a time-dependent spatially homogeneous electric field is derived via the Feynman path-integral method. The wave function is comprised of a phase factor times the solution to the unperturbed time-dependent Schrödinger equation with the latter being translated by a time-dependent value that satisfies the classical driven equation of motion. The wave function reduces to that of the Harmonic Potential Theorem wave function for the case of the time-independent harmonic confining potential.

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

Indian Academy of Sciences (India)

Anshul D S Parmar

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

Acceleration techniques for dependability simulation. M.S. Thesis

Science.gov (United States)

Barnette, James David

1995-01-01

As computer systems increase in complexity, the need to project system performance from the earliest design and development stages increases. We have to employ simulation for detailed dependability studies of large systems. However, as the complexity of the simulation model increases, the time required to obtain statistically significant results also increases. This paper discusses an approach that is application independent and can be readily applied to any process-based simulation model. Topics include background on classical discrete event simulation and techniques for random variate generation and statistics gathering to support simulation.

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

NARCIS (Netherlands)

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

2003-01-01

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

Development of density and moisture gauge by nuclear techniques

International Nuclear Information System (INIS)

Mangelaviraj, V.; Karasuddhi, P.; Banchornthevakal, V.; Punyachaiya, S.

1981-08-01

A combined soil moisture/density gauge using nuclear technique was developed. Simultaneous density and moisture measurements can take place by means of gamma and neutron sources which are attached to the moisture probe. Backscattered gamma radiation giving information on density is detected by a G.M. counter while slow neutron radiation containing moisture information is detected by a boron-lined proportional counter. The instrument makes use of a 30 mCi americium 241-beryllium neutron source and a 10 mCi cesium 137 gamma source. The instrument was calibrated using soil and sand filled in a 200 litre-barrel in laboratory and field work which was carried out to check the correctness of the calibration curves. (author)

MINARET: Towards a time-dependent neutron transport parallel solver

International Nuclear Information System (INIS)

Baudron, A.M.; Lautard, J.J.; Maday, Y.; Mula, O.

2013-01-01

We present the newly developed time-dependent 3D multigroup discrete ordinates neutron transport solver that has recently been implemented in the MINARET code. The solver is the support for a study about computing acceleration techniques that involve parallel architectures. In this work, we will focus on the parallelization of two of the variables involved in our equation: the angular directions and the time. This last variable has been parallelized by a (time) domain decomposition method called the para-real in time algorithm. (authors)

Novel technique of making thin target foil of high density material via rolling method

Science.gov (United States)

Gupta, C. K.; Rohilla, Aman; Singh, R. P.; Singh, Gurjot; Chamoli, S. K.

2018-05-01

The conventional rolling method fails to yield good quality thin foils of thicknesses less than 2 mg/cm2 for high density materials with Z ≥ 70 (e.g. gold, lead). A special and improved technique has been developed to obtain such low thickness good quality gold foils by rolling method. Using this technique thin gold foils of thickness in the range of 0.850-2.5 mg/cm2 were obtained in the present work. By making use of alcohol during rolling, foils of thickness 1 mg/cm2 can be obtained in shorter time with less effort.

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.

Density and starting-energy dependent effective interaction

International Nuclear Information System (INIS)

Yamaguchi, Norio; Nagata, Sinobu; Kasuga, Teruo

1979-01-01

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

Development of nonintrusive, scatter-independent techniques for measurement of liquid density inside dense sprays

Science.gov (United States)

Hartfield, Roy

1994-01-01

A nonintrusive optical technique for measuring the liquid density in sprays used to simulate LOX injector flows is under development. This manuscript is a report on work toward that development which is currently in progress. The technique is a scatter-independent, absorption-based approach which depends on the numerical inversion of a collection of absorption profiles. For the case in which visible radiation passes through liquid-gas interfaces so numerous in sprays, substantial reductions and alterations in the signal result from scattering even in the absence of absorption. To avoid these problems, X-Rays will be used as the absorbed radiation. The experimental process is simulated by integrating the absorption spectrum for a known distribution, adding instrument noise to this 'measurement', creating a projection from the 'measurement', filtering the projection, inverting the projection, and comparing the results with the original prescribed distribution.

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.

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

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

Science.gov (United States)

Argasinski, Krzysztof; Kozłowski, Jan

2008-03-01

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

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

Light pressure of time-dependent fields in plasmas

International Nuclear Information System (INIS)

Zeidler, A.; Schnabl, H.; Mulser, P.

1985-01-01

An expression of the light pressure Pi is derived for the case of a nearly monochromatic electromagnetic wave with arbitrarily time-dependent amplitude. Thereby Pi is defined as the time-averaged force density exerted on a plasma by the wave. The resulting equations are valid for both transverse and longitudinal waves. The light pressure turns out to consist of two components: the well-known gradient-type term and a new nonstationary solenoidal term. This is true for warm as well as cold plasmas. The importance of the new term for the generation of static magnetic fields is shown, and a model in which shear forces may result is given. Formulas for the nonstationary light pressure developed previously are discussed

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

International Nuclear Information System (INIS)

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

2005-01-01

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

Dependence of high density nitrogen-vacancy center ensemble coherence on electron irradiation doses and annealing time

Science.gov (United States)

Zhang, C.; Yuan, H.; Zhang, N.; Xu, L. X.; Li, B.; Cheng, G. D.; Wang, Y.; Gui, Q.; Fang, J. C.

2017-12-01

Negatively charged nitrogen-vacancy (NV-) center ensembles in diamond have proved to have great potential for use in highly sensitive, small-package solid-state quantum sensors. One way to improve sensitivity is to produce a high-density NV- center ensemble on a large scale with a long coherence lifetime. In this work, the NV- center ensemble is prepared in type-Ib diamond using high energy electron irradiation and annealing, and the transverse relaxation time of the ensemble—T 2—was systematically investigated as a function of the irradiation electron dose and annealing time. Dynamical decoupling sequences were used to characterize T 2. To overcome the problem of low signal-to-noise ratio in T 2 measurement, a coupled strip lines waveguide was used to synchronously manipulate NV- centers along three directions to improve fluorescence signal contrast. Finally, NV- center ensembles with a high concentration of roughly 1015 mm-3 were manipulated within a ~10 µs coherence time. By applying a multi-coupled strip-lines waveguide to improve the effective volume of the diamond, a sub-femtotesla sensitivity for AC field magnetometry can be achieved. The long-coherence high-density large-scale NV- center ensemble in diamond means that types of room-temperature micro-sized solid-state quantum sensors with ultra-high sensitivity can be further developed in the near future.

Anomalous spreading of a density front from an infinite continuous source in a concentration-dependent lattice gas automaton diffusion model

CERN Document Server

Kuentz, M

2003-01-01

A two-dimensional lattice gas automaton (LGA) is used for simulating concentration-dependent diffusion in a microscopically random heterogeneous structure. The heterogeneous medium is initialized at a low density rho sub 0 and then submitted to a steep concentration gradient by continuous injection of particles at a concentration rho sub 1 >rho sub 0 from a one-dimensional source to model spreading of a density front. Whereas the nonlinear diffusion equation generally used to describe concentration-dependent diffusion processes predicts a scaling law of the type phi = xt sup - sup 1 sup / sup 2 in one dimension, the spreading process is shown to deviate from the expected t sup 1 sup / sup 2 scaling. The time exponent is found to be larger than 1/2, i.e. diffusion of the density front is enhanced with respect to standard Fickian diffusion. It is also established that the anomalous time exponent decreases as time elapses: anomalous spreading is thus not a timescaling process. We demonstrate that occurrence of a...

Field, temperature, and angle dependent critical current density Jc(H,T,θ) in coated conductors obtained via contact-free methods

International Nuclear Information System (INIS)

Thompson, J R; Christen, D K; Zhang Yifei; Zuev, Y L; Cantoni, C; Sinclair, J W; Chen Yimin; Selvamanickam, V

2010-01-01

Applications of coated conductors based on high- T c superconductors often require detailed knowledge of their critical current density J c as a function of magnetic field orientation as well as field strength and temperature. This work demonstrates experimental methods for obtaining the angularly dependent J c using contact-free magnetic measurements, and qualifies those methods using several well defined conditions. The studies complement traditional transport techniques and are readily extended to conditions of field and temperature where the current density is very large and transport methods become difficult. Results on representative materials are presented.

Time-dependent mean-field games in the superquadratic case

KAUST Repository

Gomes, Diogo A.

2016-04-06

We investigate time-dependent mean-field games with superquadratic Hamiltonians and a power dependence on the measure. Such problems pose substantial mathematical challenges as key techniques used in the subquadratic case, which was studied in a previous publication of the authors, do not extend to the superquadratic setting. The main objective of the present paper is to address these difficulties. Because of the superquadratic structure of the Hamiltonian, Lipschitz estimates for the solutions of the Hamilton−Jacobi equation are obtained here through a novel set of techniques. These explore the parabolic nature of the problem through the nonlinear adjoint method. Well-posedness is proven by combining Lipschitz regularity for the Hamilton−Jacobi equation with polynomial estimates for solutions of the Fokker−Planck equation. Existence of classical solutions is then established under conditions depending only on the growth of the Hamiltonian and the dimension. Our results also add to current understanding of superquadratic Hamilton−Jacobi equations.

Time-dependent mean-field games in the superquadratic case

KAUST Repository

Gomes, Diogo A.; Pimentel, Edgard; Sá nchez-Morgado, Hé ctor

2016-01-01

We investigate time-dependent mean-field games with superquadratic Hamiltonians and a power dependence on the measure. Such problems pose substantial mathematical challenges as key techniques used in the subquadratic case, which was studied in a previous publication of the authors, do not extend to the superquadratic setting. The main objective of the present paper is to address these difficulties. Because of the superquadratic structure of the Hamiltonian, Lipschitz estimates for the solutions of the Hamilton−Jacobi equation are obtained here through a novel set of techniques. These explore the parabolic nature of the problem through the nonlinear adjoint method. Well-posedness is proven by combining Lipschitz regularity for the Hamilton−Jacobi equation with polynomial estimates for solutions of the Fokker−Planck equation. Existence of classical solutions is then established under conditions depending only on the growth of the Hamiltonian and the dimension. Our results also add to current understanding of superquadratic Hamilton−Jacobi equations.

Assignment of near-edge x-ray absorption fine structure spectra of metalloporphyrins by means of time-dependent density-functional calculations

International Nuclear Information System (INIS)

Schmidt, Norman; Fink, Rainer; Hieringer, Wolfgang

2010-01-01

The C 1s and N 1s near-edge x-ray absorption fine structure (NEXAFS) spectra of three prototype tetraphenyl porphyrin (TPP) molecules are discussed in the framework of a combined experimental and theoretical study. We employ time-dependent density-functional theory (TDDFT) to compute the NEXAFS spectra of the open- and closed-shell metalloporphyrins CoTPP and ZnTPP as well as the free-base 2HTPP in realistic nonplanar conformations. Using Becke's well-known half-and-half hybrid functional, the computed core excitation spectra are mostly in good agreement with the experimental data in the low-energy region below the appropriate ionization threshold. To make these calculations feasible, we apply a new, simple scheme based on TDDFT using a modified single-particle input spectrum. This scheme is very easy to implement in standard codes and allows one to compute core excitation spectra at a similar cost as ordinary UV/vis spectra even for larger molecules. We employ these calculations for a detailed assignment of the NEXAFS spectra including subtle shifts in certain peaks of the N 1s spectra, which depend on the central coordination of the TPP ligand. We furthermore assign the observed NEXAFS resonances to the individual molecular subunits of the investigated TPP molecules.

Angular momentum dependence of the nuclear level density parameter

International Nuclear Information System (INIS)

Aggarwal, Mamta; Kailas, S.

2010-01-01

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

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

NARCIS (Netherlands)

Both, C.

2000-01-01

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

Density-controllable nonvolatile memory devices having metal nanocrystals through chemical synthesis and assembled by spin-coating technique

International Nuclear Information System (INIS)

Wang Guangli; Chen Yubin; Shi Yi; Pu Lin; Pan Lijia; Zhang Rong; Zheng Youdou

2010-01-01

A novel two-step method is employed, for the first time, to fabricate nonvolatile memory devices that have metal nanocrystals. First, size-averaged Au nanocrystals are synthesized chemically; second, they are assembled into memory devices by a spin-coating technique at room temperature. This attractive approach makes it possible to tailor the diameter and control the density of nanocrystals individually. In addition, processes at room temperature prevent Au diffusion, which is a main concern for the application of metal nanocrystal-based memory. The experimental results, both the morphology characterization and the electrical measurements, reveal that there is an optimum density of nanocrystal monolayer to balance between long data retention and a large hysteresis memory window. At the same time, density-controllable devices could also feed the preferential emphasis on either memory window or retention time. All these facts confirm the advantages and novelty of our two-step method. (semiconductor devices)

Simulation of time-dependent free-surface Navier-Stokes flows

International Nuclear Information System (INIS)

Muldowney, G.P.

1989-01-01

Two numerical methods for simulation of time-dependent free-surface Navier-Stokes flows are developed. Both techniques are based on semi-implicit time advancement of the momentum equations, integral formulation of the spatial problem at each timestep, and spectral-element discretization to solve the resulting integral equation. Central to each algorithm is a boundary-specific solution step which permits the spatial treatment in two dimensions to be performed in O(N 3 ) operations per timestep despite the presence of deforming geometry. The first approach is a domain-integral formulation involving integrals over the entire flow domain of kernel functions which arise in time-differencing the Navier-Stokes equations. The second is a particular-solution formulation which replaces domain integration with an iterative scheme to generate particular velocity and pressure fields on individual elements, followed by a patching step to produce a particular solution continuous over the full domain. Two of the most difficult aspects of viscous free-surface flow simulations, namely time-dependent geometry and nontrivial boundary conditions, are well accommodated by these integral equation techniques. In addition the methods offer spectral accuracy in space and admit arbitrarily high-order discretization in time. For large-scale computations and/or long-term time advancement the domain-integral algorithm must be executed on a supercomputer to deliver results in reasonable processing time. A detailed simulation of gas liquid flow with full resolution of the free phase boundary requires approximately five CPU hours at 80 megaflops

Time-dependent methodology for fault tree evaluation

International Nuclear Information System (INIS)

Vesely, W.B.

1976-01-01

Any fault tree may be evaluated applying the method called the kinetic theory of fault trees. The basic feature of this method as presented here is in that any information on primary failure, type failure or peak failure is derived from three characteristics: probability of existence, failure intensity and failure density. The determination of the said three characteristics for a given phenomenon yields the remaining probabilistic information on the individual aspects of the failure and on their totality for the whole observed period. The probabilistic characteristics are determined by applying the analysis of phenomenon probability. The total time dependent information on the peak failure is obtained by using the type failures (critical paths) of the fault tree. By applying the said process the total time dependent information is obtained for every primary failure and type failure of the fault tree. In the application of the method of the kinetic theory of fault trees represented by the PREP and KITT programmes, the type failures are first obtained using the deterministic testing method or using the Monte Carlo simulation (PREP programme). The respective characteristics are then determined using the kinetic theory of fault trees (KITT programmes). (Oy)

Ultrasonic Technique for Density Measurement of Liquids in Extreme Conditions

Science.gov (United States)

Kazys, Rymantas; Sliteris, Reimondas; Rekuviene, Regina; Zukauskas, Egidijus; Mazeika, Liudas

2015-01-01

An ultrasonic technique, invariant to temperature changes, for a density measurement of different liquids under in situ extreme conditions is presented. The influence of geometry and material parameters of the measurement system (transducer, waveguide, matching layer) on measurement accuracy and reliability is analyzed theoretically along with experimental results. The proposed method is based on measurement of the amplitude of the ultrasonic wave, reflected from the interface of the solid/liquid medium under investigation. In order to enhance sensitivity, the use of a quarter wavelength acoustic matching layer is proposed. Therefore, the sensitivity of the measurement system increases significantly. Density measurements quite often must be performed in extreme conditions at high temperature (up to 220 °C) and high pressure. In this case, metal waveguides between piezoelectric transducer and the measured liquid are used in order to protect the conventional transducer from the influence of high temperature and to avoid depolarization. The presented ultrasonic density measurement technique is suitable for density measurement in different materials, including liquids and polymer melts in extreme conditions. A new calibration algorithm was proposed. The metrological evaluation of the measurement method was performed. The expanded measurement uncertainty Uρ = 7.4 × 10−3 g/cm3 (1%). PMID:26262619

Ultrasonic Technique for Density Measurement of Liquids in Extreme Conditions.

Science.gov (United States)

Kazys, Rymantas; Sliteris, Reimondas; Rekuviene, Regina; Zukauskas, Egidijus; Mazeika, Liudas

2015-08-07

An ultrasonic technique, invariant to temperature changes, for a density measurement of different liquids under in situ extreme conditions is presented. The influence of geometry and material parameters of the measurement system (transducer, waveguide, matching layer) on measurement accuracy and reliability is analyzed theoretically along with experimental results. The proposed method is based on measurement of the amplitude of the ultrasonic wave, reflected from the interface of the solid/liquid medium under investigation. In order to enhance sensitivity, the use of a quarter wavelength acoustic matching layer is proposed. Therefore, the sensitivity of the measurement system increases significantly. Density measurements quite often must be performed in extreme conditions at high temperature (up to 220 °C) and high pressure. In this case, metal waveguides between piezoelectric transducer and the measured liquid are used in order to protect the conventional transducer from the influence of high temperature and to avoid depolarization. The presented ultrasonic density measurement technique is suitable for density measurement in different materials, including liquids and polymer melts in extreme conditions. A new calibration algorithm was proposed. The metrological evaluation of the measurement method was performed. The expanded measurement uncertainty Uρ = 7.4 × 10(-3) g/cm(3) (1%).

Ultrasonic Technique for Density Measurement of Liquids in Extreme Conditions

Directory of Open Access Journals (Sweden)

Rymantas Kazys

2015-08-01

Full Text Available An ultrasonic technique, invariant to temperature changes, for a density measurement of different liquids under in situ extreme conditions is presented. The influence of geometry and material parameters of the measurement system (transducer, waveguide, matching layer on measurement accuracy and reliability is analyzed theoretically along with experimental results. The proposed method is based on measurement of the amplitude of the ultrasonic wave, reflected from the interface of the solid/liquid medium under investigation. In order to enhance sensitivity, the use of a quarter wavelength acoustic matching layer is proposed. Therefore, the sensitivity of the measurement system increases significantly. Density measurements quite often must be performed in extreme conditions at high temperature (up to 220 °C and high pressure. In this case, metal waveguides between piezoelectric transducer and the measured liquid are used in order to protect the conventional transducer from the influence of high temperature and to avoid depolarization. The presented ultrasonic density measurement technique is suitable for density measurement in different materials, including liquids and polymer melts in extreme conditions. A new calibration algorithm was proposed. The metrological evaluation of the measurement method was performed. The expanded measurement uncertainty Uρ = 7.4 × 10−3 g/cm3 (1%.

A comparison of three time-dependent wave packet methods for calculating electron--atom elastic scattering cross sections

International Nuclear Information System (INIS)

Judson, R.S.; McGarrah, D.B.; Sharafeddin, O.A.; Kouri, D.J.; Hoffman, D.K.

1991-01-01

We compare three time-dependent wave packet methods for performing elastic scattering calculations from screened Coulomb potentials. The three methods are the time-dependent amplitude density method (TDADM), what we term a Cayley-transform method (CTM), and the Chebyshev propagation method of Tal-Ezer and Kosloff. Both the TDADM and the CTM are based on a time-dependent integral equation for the wave function. In the first, we propagate the time-dependent amplitude density, |ζ(t)right-angle=U|ψ(t)right-angle, where U is the interaction potential and |ψ(t)right-angle is the usual time-dependent wave function. In the other two, the wave function is propagated. As a numerical example, we calculate phase shifts and cross sections using a screened Coulomb, Yukawa type potential over the range 200--1000 eV. One of the major advantages of time-dependent methods such as these is that we get scattering information over this entire range of energies from one propagation. We find that in most cases, all three methods yield comparable accuracy and are about equally efficient computationally. However for l=0, where the Coulomb well is not screened by the centrifugal potential, the TDADM requires smaller grid spacings to maintain accuracy

Time Evolution of Meson Density During Formation of Expanding Quark-Antiquark System

Science.gov (United States)

Ghaffary, Tooraj

2018-04-01

Recently some researchers (Sepehri and Shoorvazi Astrophys. Spaces Sci. 344(2), 521-527, 2013) have considered the Universe as an acceleration cylindrical system. Motivated by their work and using their method in QCD, this paper has been cleared that because the acceleration of expansion in quark-antiquark system is relatively very large, one horizon is appeared outside the system. To obtain the total cross section of meson near this horizon, we need to multiply the production cross section for appeared horizon by the density of meson produced outside the system. As it can be seen by an observer who is outside the meson formation process, this cross section depends on time so the event horizon is now a time depended process.

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

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

Directory of Open Access Journals (Sweden)

Simon Fellous

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

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

Directory of Open Access Journals (Sweden)

B. Sieglin

2017-08-01

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

Time-dependent H-like and He-like Al lines produced by ultra-short pulse laser

Energy Technology Data Exchange (ETDEWEB)

Kato, Takako; Kato, Masatoshi [National Inst. for Fusion Science, Nagoya (Japan); Shepherd, R; Young, B; More, R; Osterheld, Al

1998-03-01

We have performed numerical modeling of time-resolved x-ray spectra from thin foil targets heated by the LLNL Ultra-short pulse (USP) laser. The targets were aluminum foils of thickness ranging from 250 A to 1250 A, heated with 120 fsec pulses of 400 nm light from the USP laser. The laser energy was approximately 0.2 Joules, focused to a 3 micron spot size for a peak intensity near 2 x 10{sup 19} W/cm{sup 2}. Ly{alpha} and He{alpha} lines were recorded using a 900 fsec x-ray streak camera. We calculate the effective ionization, recombination and emission rate coefficients including density effects for H-like and He-like aluminum ions using a collisional radiative model. We calculate time-dependent ion abundances using these effective ionization and recombination rate coefficients. The time-dependent electron temperature and density used in the calculation are based on an analytical model for the hydrodynamic expansion of the target foils. During the laser pulse the target is ionized. After the laser heating stops, the plasma begins to recombine. Using the calculated time dependent ion abundances and the effective emission rate coefficients, we calculate the time dependent Ly{alpha} and He{alpha} lines. The calculations reproduce the main qualitative features of the experimental spectra. (author)

A New Multiscale Technique for Time-Accurate Geophysics Simulations

Science.gov (United States)

Omelchenko, Y. A.; Karimabadi, H.

2006-12-01

Large-scale geophysics systems are frequently described by multiscale reactive flow models (e.g., wildfire and climate models, multiphase flows in porous rocks, etc.). Accurate and robust simulations of such systems by traditional time-stepping techniques face a formidable computational challenge. Explicit time integration suffers from global (CFL and accuracy) timestep restrictions due to inhomogeneous convective and diffusion processes, as well as closely coupled physical and chemical reactions. Application of adaptive mesh refinement (AMR) to such systems may not be always sufficient since its success critically depends on a careful choice of domain refinement strategy. On the other hand, implicit and timestep-splitting integrations may result in a considerable loss of accuracy when fast transients in the solution become important. To address this issue, we developed an alternative explicit approach to time-accurate integration of such systems: Discrete-Event Simulation (DES). DES enables asynchronous computation by automatically adjusting the CPU resources in accordance with local timescales. This is done by encapsulating flux- conservative updates of numerical variables in the form of events, whose execution and synchronization is explicitly controlled by imposing accuracy and causality constraints. As a result, at each time step DES self- adaptively updates only a fraction of the global system state, which eliminates unnecessary computation of inactive elements. DES can be naturally combined with various mesh generation techniques. The event-driven paradigm results in robust and fast simulation codes, which can be efficiently parallelized via a new preemptive event processing (PEP) technique. We discuss applications of this novel technology to time-dependent diffusion-advection-reaction and CFD models representative of various geophysics applications.

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

International Nuclear Information System (INIS)

Kohno, Michio; Ando, Kazuhiko

1979-01-01

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

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.

Nuclear level density parameter 's dependence on angular momentum

International Nuclear Information System (INIS)

Aggarwal, Mamta; Kailas, S.

2009-01-01

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

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

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

Science.gov (United States)

Ipek, Ismail

2011-01-01

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

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

Science.gov (United States)

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

2005-01-01

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

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.

Benchmarking time-dependent renormalized natural orbital theory with exact solutions for a laser-driven model helium atom

Energy Technology Data Exchange (ETDEWEB)

Brics, Martins

2016-12-09

Intense, ultra-short laser pulses interacting with atoms, molecules, clusters, and solids give rise to many new fascinating phenomena, not at all accessible to quantum mechanics textbook perturbation theory. A full numerical solution of the time-dependent Schr¨odinger equation (TDSE) for such strong-field problems is also impossible for more than two electrons. Hence, powerful time-dependent quantum many-body approaches need to be developed. Unfortunately, efficient methods such as time-dependent density functional theory (TDDFT) fail in reproducing experimental observations, in particular if strong correlations are involved. In TDDFT, the approximation not only lies in the so-called exchange correlation potential but also in the density functionals for the observables of interest. In fact, with just the single-particle density alone it is unclear how to calculate, e.g., multiple-ionization probabilities or photoelectron spectra, or, even worse, correlated photoelectron spectra, as measured in nowadays experiments. In general, the simple structure of the time-dependent many-body Schroedinger equation for a highly-dimensional many-body wavefunction can only be traded for more complicated equations of motion for simpler quantities. In this thesis, a theory is examined that goes one step beyond TDDFT as far as the complexity of the propagated quantity is concerned. In time-dependent renormalized natural orbital theory (TDRNOT), the basic quantities that are propagated in time are the eigenvalues and eigenstates of the one-body reduced density matrix (1-RDM). The eigenstates are called natural orbitals (NOs), the eigenvalues are the corresponding occupation numbers (ONs). Compared to TDDFT, the knowledge of the NOs and the ONs relax the problem of calculating observables in practice because they can be used to construct the 1-RDM and the two-body reduced density matrix (2-RDM). After the derivation of the equations of motion for a combination of NOs and ONs, the so

Benchmarking time-dependent renormalized natural orbital theory with exact solutions for a laser-driven model helium atom

International Nuclear Information System (INIS)

Brics, Martins

2016-01-01

Intense, ultra-short laser pulses interacting with atoms, molecules, clusters, and solids give rise to many new fascinating phenomena, not at all accessible to quantum mechanics textbook perturbation theory. A full numerical solution of the time-dependent Schr¨odinger equation (TDSE) for such strong-field problems is also impossible for more than two electrons. Hence, powerful time-dependent quantum many-body approaches need to be developed. Unfortunately, efficient methods such as time-dependent density functional theory (TDDFT) fail in reproducing experimental observations, in particular if strong correlations are involved. In TDDFT, the approximation not only lies in the so-called exchange correlation potential but also in the density functionals for the observables of interest. In fact, with just the single-particle density alone it is unclear how to calculate, e.g., multiple-ionization probabilities or photoelectron spectra, or, even worse, correlated photoelectron spectra, as measured in nowadays experiments. In general, the simple structure of the time-dependent many-body Schroedinger equation for a highly-dimensional many-body wavefunction can only be traded for more complicated equations of motion for simpler quantities. In this thesis, a theory is examined that goes one step beyond TDDFT as far as the complexity of the propagated quantity is concerned. In time-dependent renormalized natural orbital theory (TDRNOT), the basic quantities that are propagated in time are the eigenvalues and eigenstates of the one-body reduced density matrix (1-RDM). The eigenstates are called natural orbitals (NOs), the eigenvalues are the corresponding occupation numbers (ONs). Compared to TDDFT, the knowledge of the NOs and the ONs relax the problem of calculating observables in practice because they can be used to construct the 1-RDM and the two-body reduced density matrix (2-RDM). After the derivation of the equations of motion for a combination of NOs and ONs, the so

Covariant Density Functionals: time-odd channel investigated

International Nuclear Information System (INIS)

Afanasjev, A. V.; Abusara, H.

2009-01-01

The description of exotic nuclear systems and phenomena requires a detailed understanding of all channels of density functional theories. The role of time-odd mean fields, their evidence in experiment, and an accurate description of these fields are subject of current interest. Recent studies advanced the understanding of these fields in energy density functional theories based on the Skyrme force [1,2]. Time-odd mean fields are related to nuclear magnetism in covariant density functional (CDF) theories [3]. They arise from space-like components of vector mesons and Lorentz invariance requires that their coupling strengths are identical to that of time-like components. There were only few limited efforts to understand the role of time-odd mean fields in covariant density functional theory [4,5]. For example, the microscopic role of nuclear magnetism and its impact on rotational properties of nuclei has been studied in Ref. [5]. It is known that time-odd mean fields modify the angular momentum content of the single-particle orbitals and thus the moments of inertia, effective alignments, alignment gains at the band crossings and other physical observables. We aim on more detailed and systematic understanding of the role of time-odd mean fields in covariant density functional theory. This investigation covers both rotating and non-rotating systems. It is shown that contrary to the Skyrme energy density functionals time-odd mean fields of CDF theory always provide additional binding in the systems with broken time-reversal symmetry (rotating nuclei, odd mass nuclei). This additional binding increases with spin and has its maximum exactly at the terminating state [6], where it can reach several MeV. The impact of time-odd mean fields on the properties of rotating systems has been studied in a systematic way (as a function of particle number and deformation) across the nuclear chart [7]. In addition, this contribution extends these studies to non-rotating systems such as

Time-dependent Autler-Townes spectroscopy

International Nuclear Information System (INIS)

Qamar, Sajid; Zhu, S.-Y.; Zubairy, M Suhail

2003-01-01

Autler-Townes spontaneous emission spectroscopy is revisited for a time-dependent case. We report the results of spontaneous emission spectra for nonstationary scattered light signals using the definition of the time-dependent physical spectrum. This is a rare example of problems where time-dependent spectra can be calculated exactly

Time-dependent Autler-Townes spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Qamar, Sajid [Institute for Quantum Studies, Department of Physics, Texas A and M University, College Station, TX 77843-4242 (United States); Zhu, S.-Y. [Institute for Quantum Studies, Department of Physics, Texas A and M University, College Station, TX 77843-4242 (United States); Zubairy, M Suhail [Institute for Quantum Studies, Department of Physics, Texas A and M University, College Station, TX 77843-4242 (United States)

2003-04-01

Autler-Townes spontaneous emission spectroscopy is revisited for a time-dependent case. We report the results of spontaneous emission spectra for nonstationary scattered light signals using the definition of the time-dependent physical spectrum. This is a rare example of problems where time-dependent spectra can be calculated exactly.

Optimal moving grids for time-dependent partial differential equations

Science.gov (United States)

Wathen, A. J.

1992-01-01

Various adaptive moving grid techniques for the numerical solution of time-dependent partial differential equations were proposed. The precise criterion for grid motion varies, but most techniques will attempt to give grids on which the solution of the partial differential equation can be well represented. Moving grids are investigated on which the solutions of the linear heat conduction and viscous Burgers' equation in one space dimension are optimally approximated. Precisely, the results of numerical calculations of optimal moving grids for piecewise linear finite element approximation of PDE solutions in the least-squares norm are reported.

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

Science.gov (United States)

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

2018-05-01

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

Time-dependent behavior of concrete

International Nuclear Information System (INIS)

Pfeiffer, P.A.; Tanabe, Tada-aki

1992-01-01

This paper is a condensed version of the material presented at the International Workshop on Finite Element Analysis of Reinforced Concrete, Session 4 -- Time Dependent Behavior, held at Columbia University, New York on June 3--6, 1991. Dr. P.A. Pfeiffer presented recent developments in time-dependent behavior of concrete and Professor T. Tanabe presented a review of research in Japan on time-dependent behavior of concrete. The paper discusses the recent research of time-dependent behavior of concrete in the past few years. 6 refs

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.

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

Science.gov (United States)

Skogland, Terje

1983-11-01

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

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

DEFF Research Database (Denmark)

Koons, David; Colchero, Fernando; Hersey, Kent

2015-01-01

Understanding the relative effects of climate, harvest, and density dependence on population dynamics is critical for guiding sound population management, especially for ungulates in arid and semi-arid environments experiencing climate change. To address these issues for bison in southern Utah, we...... than precipitation and other temperature-related variables (model weight > 3 times more than that for other climate variables). Although we hypothesized that harvest is the primary driving force of bison population dynamics in southern Utah, our elasticity analysis indicated that changes in early...... spring temperature could have a greater ‘relative effect’ on equilibrium abundance than either harvest or the strength of density dependence. Our findings highlight the utility of incorporating elasticity analyses into state-space population models, and the need to include climatic processes in wildlife...

Microwave measurements of the time evolution of electron density in the T-11M tokamak

International Nuclear Information System (INIS)

Petrov, V.G.; Petrov, A.A.; Malyshev, A.Yu.; Markov, V.K.; Babarykin, A.V.

2004-01-01

Unambiguous diagnostics intended for measuring the time behavior of the electron density and monitoring the line-averaged plasma density in the T-11M tokamak are described. The time behavior of the plasma density in the T-11M tokamak is measured by a multichannel phase-jump-free microwave polarization interferometer based on the Cotton-Mouton effect. After increasing the number of simultaneously operating interferometer channels and enhancing the sensitivity of measurements, it became possible to measure the time evolution of the plasma density profile in the T-11M tokamak. The first results from such measurements in various operating regimes of the T-11M tokamak are presented. The measurement and data processing techniques are described, the measurement errors are analyzed, and the results obtained are discussed. We propose using a pulsed time-of-flight refractometer to monitor the average plasma density in the T-11M tokamak. The refractometer emits nanosecond microwave probing pulses with a carrier frequency that is higher than the plasma frequency and, thus, operates in the transmission mode. A version of the instrument has been developed with a carrier frequency of 140 GHz, which allows one to measure the average density in regimes with a nominal T-11M plasma density of (3-5) x 10 13 cm -3 . Results are presented from the first measurements of the average density in the T-11M tokamak with the help of a pulsed time-of-flight refractometer by probing the plasma in the equatorial plane in a regime with the reflection of the probing radiation from the inner wall of the vacuum chamber

Density of biogas digestate depending on temperature and composition.

Science.gov (United States)

Gerber, Mandy; Schneider, Nico

2015-09-01

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

Signal restoration for NMR imaging using time-dependent gradients

International Nuclear Information System (INIS)

Frahm, J.; Haenicke, W.

1984-01-01

NMR imaging experiments that employ linear but time-dependent gradients for encoding spatial information in the time-domain signals result in distorted images when treated with conventional image reconstruction techniques. It is shown here that the phase and amplitude distortions can be entirely removed if the timeshape of the gradient is known. The method proposed is of great theoretical and experimental simplicity. It consists of a retransformation of the measured time-domain signal and corresponds to synchronisation of the signal sampling with the time-development of the gradient field strength. The procedure complements other treatments of periodically oscillating gradients in NMR imaging. (author)

Parity dependence of the nuclear level density at high excitation

International Nuclear Information System (INIS)

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

1995-01-01

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

Sulfur K-edge X-ray absorption spectroscopy and time-dependent density functional theory of arsenic dithiocarbamates.

Science.gov (United States)

Donahue, Courtney M; Pacheco, Juan S Lezama; Keith, Jason M; Daly, Scott R

2014-06-28

S K-edge X-ray absorption spectroscopy (XAS) and time-dependent density functional theory (TDDFT) calculations were performed on a series of As[S2CNR2]3 complexes, where R2 = Et2, (CH2)5 and Ph2, to determine how dithiocarbamate substituents attached to N affect As[S2CNR2]3 electronic structure. Complimentary [PPh4][S2CNR2] salts were also studied to compare dithiocarbamate bonding in the absence of As. The XAS results indicate that changing the orientation of the alkyl substituents from trans to cis (R2 = Et2vs. (CH2)5) yields subtle variations whereas differences associated with a change from alkyl to aryl are much more pronounced. For example, despite the differences in As 4p mixing, the first features in the S K-edge XAS spectra of [PPh4][S2CNPh2] and As[S2CNPh2]3 were both shifted by 0.3 eV compared to their alkyl-substituted derivatives. DFT calculations revealed that the unique shift observed for [PPh4][S2CNPh2] is due to phenyl-induced splitting of the π* orbitals delocalized over N, C and S. A similar phenomenon accounts for the shift observed for As[S2CNPh2]3, but the presence of two unique S environments (As-S and As···S) prevented reliable analysis of As-S covalency from the XAS data. In the absence of experimental values, DFT calculations revealed a decrease in As-S orbital mixing in As[S2CNPh2]3 that stems from a redistribution of electron density to S atoms participating in weaker As···S interactions. Simulated spectra obtained from TDDFT calculations reproduce the experimental differences in the S K-edge XAS data, which suggests that the theory is accurately modeling the experimental differences in As-S orbital mixing. The results highlight how S K-edge XAS and DFT can be used cooperatively to understand the electronic structure of low symmetry coordination complexes containing S atoms in different chemical environments.

Investigation of interfacial wave structure using time-series analysis techniques

International Nuclear Information System (INIS)

Jayanti, S.; Hewitt, G.F.; Cliffe, K.A.

1990-09-01

The report presents an investigation into the interfacial structure in horizontal annular flow using spectral and time-series analysis techniques. Film thickness measured using conductance probes shows an interesting transition in wave pattern from a continuous low-frequency wave pattern to an intermittent, high-frequency one. From the autospectral density function of the film thickness, it appears that this transition is caused by the breaking up of long waves into smaller ones. To investigate the possibility of the wave structure being represented as a low order chaotic system, phase portraits of the time series were constructed using the technique developed by Broomhead and co-workers (1986, 1987 and 1989). These showed a banded structure when waves of relatively high frequency were filtered out. Although these results are encouraging, further work is needed to characterise the attractor. (Author)

Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions.

Science.gov (United States)

Li, Zhendong; Liu, Wenjian

2016-06-14

Compared with closed-shell systems, open-shell systems place three additional challenges to time-dependent density functional theory (TD-DFT) for electronically excited states: (a) the spin-contamination problem is a serious issue; (b) the exchange-correlation (XC) kernel may be numerically instable; and (c) the single-determinant description of open-shell ground states readily becomes energetically instable. Confined to flip-up single excitations, the spin-contamination problem can largely be avoided by using the spin-flip TD-DFT (SF-TD-DFT) formalism, provided that a noncollinear XC kernel is employed. As for the numerical instabilities associated with such a kernel, only an ad hoc scheme has been proposed so far, viz., the ALDA0 kernel, which amounts to setting the divergent components (arising from density gradients and kinetic energy density) simply to zero. The ground-state instability problem can effectively be avoided by introducing the Tamm-Dancoff approximation (TDA) to TD-DFT. Therefore, on a general basis, the SF-TDA/ALDA0 Ansatz is so far the only promising means within the TD-DFT framework for flip-up single excitations of open-shell systems. To assess systematically the performance of SF-TDA/ALDA0, in total 61 low-lying quartet excited states of the benchmark set of 11 small radicals [J. Chem. Theory Comput. 2016, 12, 238] are investigated with various XC functionals. Taking the MRCISD+Q (multireference configuration interaction with singles and doubles plus the Davidson correction) results as benchmark, it is found that the mean absolute errors of SF-TDA/ALDA0 with the SAOP (statistical averaging of model orbital potentials), global hybrid, and range-separated hybrid functionals are in the range of 0.2-0.4 eV. This is in line not only with the typical accuracy of TD-DFT for singlet and triplet excited states of closed-shell systems but also with the gross accuracy of spin-adapted TD-DFT for spin-conserving excited states of open-shell systems.

Time-dependent perpendicular fluctuations in the driven lattice Lorentz gas

Science.gov (United States)

Leitmann, Sebastian; Schwab, Thomas; Franosch, Thomas

2018-02-01

We present results for the fluctuations of the displacement of a tracer particle on a planar lattice pulled by a step force in the presence of impenetrable, immobile obstacles. The fluctuations perpendicular to the applied force are evaluated exactly in first order of the obstacle density for arbitrarily strong pulling and all times. The complex time-dependent behavior is analyzed in terms of the diffusion coefficient, local exponent, and the non-Skellam parameter, which quantifies deviations from the dynamics on the lattice in the absence of obstacles. The non-Skellam parameter along the force is analyzed in terms of an asymptotic model and reveals a power-law growth for intermediate times.

Real time process algebra with time-dependent conditions

NARCIS (Netherlands)

Baeten, J.C.M.; Middelburg, C.A.

We extend the main real time version of ACP presented in [6] with conditionals in which the condition depends on time. This extension facilitates flexible dependence of proccess behaviour on initialization time. We show that the conditions concerned generalize the conditions introduced earlier

Dependable Real-Time Systems

Science.gov (United States)

1991-09-30

0196 or 413 545-0720 PI E-mail Address: krithi@nirvan.cs.umass.edu, stankovic(ocs.umass.edu Grant or Contract Title: Dependable Real - Time Systems Grant...Dependable Real - Time Systems " Grant or Contract Number: N00014-85-k-0398 L " Reporting Period: 1 Oct 87 - 30 Sep 91 , 2. Summary of Accomplishments ’ 2.1 Our...in developing a sound approach to scheduling tasks in complex real - time systems , (2) developed a real-time operating system kernel, a preliminary

Holographic complexity for time-dependent backgrounds

Energy Technology Data Exchange (ETDEWEB)

Momeni, Davood, E-mail: davoodmomeni78@gmail.com [Eurasian International Center for Theoretical Physics and Department of General Theoretical Physics, Eurasian National University, Astana 010008 (Kazakhstan); Faizal, Mir, E-mail: mirfaizalmir@googlemail.com [Irving K. Barber School of Arts and Sciences, University of British Columbia, Okanagan, 3333 University Way, Kelowna, British Columbia V1V 1V7 (Canada); Department of Physics and Astronomy, University of Lethbridge, Lethbridge, Alberta, T1K 3M4 (Canada); Bahamonde, Sebastian, E-mail: sebastian.beltran.14@ucl.ac.uk [Department of Mathematics, University College London, Gower Street, London, WC1E 6BT (United Kingdom); Myrzakulov, Ratbay [Eurasian International Center for Theoretical Physics and Department of General Theoretical Physics, Eurasian National University, Astana 010008 (Kazakhstan)

2016-11-10

In this paper, we will analyze the holographic complexity for time-dependent asymptotically AdS geometries. We will first use a covariant zero mean curvature slicing of the time-dependent bulk geometries, and then use this co-dimension one spacelike slice of the bulk spacetime to define a co-dimension two minimal surface. The time-dependent holographic complexity will be defined using the volume enclosed by this minimal surface. This time-dependent holographic complexity will reduce to the usual holographic complexity for static geometries. We will analyze the time-dependence as a perturbation of the asymptotically AdS geometries. Thus, we will obtain time-dependent asymptotically AdS geometries, and we will calculate the holographic complexity for such time-dependent geometries.

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.

Time-dependent crack growth in Alloy 718: An interim assessment

International Nuclear Information System (INIS)

James, L.A.

1982-08-01

Previous results on the time-dependent nature of fatigue-crack propagation (FCP) in Alloy 718 at elevated temperatures were reviewed. Additional experiments were conducted to further define certain aspects of the time-dependent crack growth behavior. it was found that loading waveform influenced FCP behavior, with tensile hold-times producing higher growth rates than continuous cycling at the same frequency. Crack growth rates under hold-time conditions tended to increase with decreasing grain size. Finally, experiments were conducted which tended to cast some doubt upon the ability of linear-elastic fracture mechanics (LEFM) techniques to characterize cracking behavior in this alloy under hold-time conditions. However, since a superior correlating parameter has not yet been proven, it is suggested that LEFM methods be used in the interim with appropriate safety factors to account for the potential errors. 34 refs., 10 figs., 4 tabs

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.

Nonparametric volatility density estimation for discrete time models

NARCIS (Netherlands)

Es, van Bert; Spreij, P.J.C.; Zanten, van J.H.

2005-01-01

We consider discrete time models for asset prices with a stationary volatility process. We aim at estimating the multivariate density of this process at a set of consecutive time instants. A Fourier-type deconvolution kernel density estimator based on the logarithm of the squared process is proposed

Technique of Critical Current Density Measurement of Bulk Superconductor with Linear Extrapolation Method

International Nuclear Information System (INIS)

Adi, Wisnu Ari; Sukirman, Engkir; Winatapura, Didin S.

2000-01-01

Technique of critical current density measurement (Jc) of HTc bulk ceramic superconductor has been performed by using linear extrapolation with four-point probes method. The measurement of critical current density HTc bulk ceramic superconductor usually causes damage in contact resistance. In order to decrease this damage factor, we introduce extrapolation method. The extrapolating data show that the critical current density Jc for YBCO (123) and BSCCO (2212) at 77 K are 10,85(6) Amp.cm - 2 and 14,46(6) Amp.cm - 2, respectively. This technique is easier, simpler, and the use of the current flow is low, so it will not damage the contact resistance of the sample. We expect that the method can give a better solution for bulk superconductor application. Key words. : superconductor, critical temperature, and critical current density

A Compton scattering technique to determine wood density and locating defects in it

International Nuclear Information System (INIS)

Tondon, Akash; Sandhu, B. S.; Singh, Bhajan; Singh, Mohinder

2015-01-01

A Compton scattering technique is presented to determine density and void location in the given wooden samples. The technique uses a well collimated gamma ray beam from 137 Cs along with the NaI(Tl) scintillation detector. First, a linear relationship is established between Compton scattered intensity and known density of chemical compounds, and then density of the wood is determined from this linear relation. In another experiment, the ability of penetration of gamma rays is explored to detect voids in wooden (low Z) sample. The sudden reduction in the Compton scattered intensities agrees well with the position and size of voids in the wooden sample. It is concluded that wood density and the voids of size ∼ 4 mm and more can be detected easily by this method

Pattern recognition techniques and neo-deterministic seismic hazard: Time dependent scenarios for North-Eastern Italy

International Nuclear Information System (INIS)

Peresan, A.; Vaccari, F.; Panza, G.F.; Zuccolo, E.; Gorshkov, A.

2009-05-01

An integrated neo-deterministic approach to seismic hazard assessment has been developed that combines different pattern recognition techniques, designed for the space-time identification of strong earthquakes, with algorithms for the realistic modeling of seismic ground motion. The integrated approach allows for a time dependent definition of the seismic input, through the routine updating of earthquake predictions. The scenarios of expected ground motion, associated with the alarmed areas, are defined by means of full waveform modeling. A set of neo-deterministic scenarios of ground motion is defined at regional and local scale, thus providing a prioritization tool for timely prevention and mitigation actions. Constraints about the space and time of occurrence of the impending strong earthquakes are provided by three formally defined and globally tested algorithms, which have been developed according to a pattern recognition scheme. Two algorithms, namely CN and M8, are routinely used for intermediate-term middle-range earthquake predictions, while a third algorithm allows for the identification of the areas prone to large events. These independent procedures have been combined to better constrain the alarmed area. The pattern recognition of earthquake-prone areas does not belong to the family of earthquake prediction algorithms since it does not provide any information about the time of occurrence of the expected earthquakes. Nevertheless, it can be considered as the term-less zero-approximation, which restrains the alerted areas (e.g. defined by CN or M8) to the more precise location of large events. Italy is the only region of moderate seismic activity where the two different prediction algorithms CN and M8S (i.e. a spatially stabilized variant of M8) are applied simultaneously and a real-time test of predictions, for earthquakes with magnitude larger than 5.4, is ongoing since 2003. The application of the CN to the Adriatic region (s.l.), which is relevant

Density dependence of the fine-differential disturbed gamma-gamma-spatial correlation in gaseous 111InI-sources

International Nuclear Information System (INIS)

Schuetter, K.

1985-01-01

An instrument for measuring a time-differential disturbed angular correlation was developed. Using this instrument the disturbance of the spatial correlation of the γ-quanta of the 171-245 keV γ-γ-cascade in 111 Cd was examined in dependence of the density of the gaseous 111 InI-systems and the time difference between the emission of the both γ-quanta. (BBOE)

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.

Time-dependence in relativistic collisionless shocks: theory of the variable

Energy Technology Data Exchange (ETDEWEB)

Spitkovsky, A

2004-02-05

We describe results from time-dependent numerical modeling of the collisionless reverse shock terminating the pulsar wind in the Crab Nebula. We treat the upstream relativistic wind as composed of ions and electron-positron plasma embedded in a toroidal magnetic field, flowing radially outward from the pulsar in a sector around the rotational equator. The relativistic cyclotron instability of the ion gyrational orbit downstream of the leading shock in the electron-positron pairs launches outward propagating magnetosonic waves. Because of the fresh supply of ions crossing the shock, this time-dependent process achieves a limit-cycle, in which the waves are launched with periodicity on the order of the ion Larmor time. Compressions in the magnetic field and pair density associated with these waves, as well as their propagation speed, semi-quantitatively reproduce the behavior of the wisp and ring features described in recent observations obtained using the Hubble Space Telescope and the Chandra X-Ray Observatory. By selecting the parameters of the ion orbits to fit the spatial separation of the wisps, we predict the period of time variability of the wisps that is consistent with the data. When coupled with a mechanism for non-thermal acceleration of the pairs, the compressions in the magnetic field and plasma density associated with the optical wisp structure naturally account for the location of X-ray features in the Crab. We also discuss the origin of the high energy ions and their acceleration in the equatorial current sheet of the pulsar wind.

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.

Density measurements of microsecond-conduction-time POS plasmas

International Nuclear Information System (INIS)

Hinshelwood, D.; Goodrich, P.J.; Weber, B.V.; Commisso, R.J.; Grossmann, J.M.; Kellogg, J.C.

1993-01-01

Measurements of the electron density in a coaxial microsecond conduction time plasma opening switch during switch operation are described. Current conduction is observed to cause a radial redistribution of the switch plasma. A local reduction in axial line density of more than an order of magnitude occurs by the time opening begins. This reduction, and the scaling of conduction current with plasma density, indicate that current conduction in this experiment is limited by hydrodynamic effects. It is hypothesized that the density reduction allows the switch to open by an erosion mechanism. Initial numerical modeling efforts have reproduced the principal observed results. A model that predicts accurately the conduction current is presented