WorldWideScience

Sample records for time dependent theory

  1. 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

  2. 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.

  3. Time dependent resonating Hartree-Bogoliubov theory

    International Nuclear Information System (INIS)

    Nishiyama, Seiya; Fukutome, Hideo.

    1989-01-01

    Very recently, we have developed a theory of excitations in superconducting Fermion systems with large quantum fluctuations that can be described by resonance of time dependent non-orthogonal Hartree-Bogoliubov (HB) wave functions with different correlation structures. We have derived a new kind of variation equation called the time dependent Resonating HB equation, in order to determine both the time dependent Resonating HB wave functions and coefficients of a superposition of the HB wave functions. Further we have got a new approximation for excitations from time dependent small fluctuations of the Resonating HB ground state, i.e., the Resonating HB RPA. The Res HB RPA equation is represented in a given single particle basis. It, however, has drawbacks that the constraints for the Res HB RPA amplitudes are not taken into account and the equation contains equations which are not independent. We shall derive another form of the Res HB RPA equation eliminating these drawbacks. The Res HB RPA gives a unified description of the vibrons and resonons and their interactions. (author)

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

    NARCIS (Netherlands)

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

    2017-01-01

    Straightforward interpretation of excitations is possible if they can be described as simple single orbital-to-orbital (or double, etc.) transitions. In linear response time-dependent density functional theory (LR-TDDFT), the (ground state) Kohn-Sham orbitals prove to be such an orbital basis. In

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

    NARCIS (Netherlands)

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

    2007-01-01

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

  6. Semiclassical approximation to time-dependent Hartree--Fock theory

    International Nuclear Information System (INIS)

    Dworzecka, M.; Poggioli, R.

    1976-01-01

    Working within a time-dependent Hartree-Fock framework, one develops a semiclassical approximation appropriate for large systems. It is demonstrated that the standard semiclassical approach, the Thomas-Fermi approximation, is inconsistent with Hartree-Fock theory when the basic two-body interaction is short-ranged (as in nuclear systems, for example). However, by introducing a simple extension of the Thomas-Fermi approximation, one overcomes this problem. One also discusses the infinite nuclear matter problem and point out that time-dependent Hartree-Fock theory yields collective modes of the zero sound variety instead of ordinary hydrodynamic (first) sound. One thus emphasizes that one should be extremely circumspect when attempting to cast the equations of motion of time-dependent Hartree-Fock theory into a hydrodynamic-like form

  7. Time dependent density matrix theory and effective interaction

    Energy Technology Data Exchange (ETDEWEB)

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

    1998-07-01

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

  8. General time-dependent formulation of quantum scattering theory

    International Nuclear Information System (INIS)

    Althorpe, Stuart C.

    2004-01-01

    We derive and explain the key ideas behind a time-dependent formulation of quantum scattering theory, applicable generally to systems with a finite-range scattering potential. The scattering is initiated and probed by plane wave packets, which are localized just outside the range of the potential. The asymptotic limits of conventional scattering theory (initiation in the remote past; detection in the remote future) are not taken. Instead, the differential cross section (DCS) is obtained by projecting the scattered wave packet onto the probe plane wave packets. The projection also yields a time-dependent version of the DCS. Cuts through the wave packet, just as it exits the scattering potential, yield time-dependent and time-independent angular distributions that give a close-up picture of the scattering which complements the DCS. We have previously applied the theory to interpret experimental cross sections of chemical reactions [e.g., S. C. Althorpe, F. Fernandez-Alonso, B. D. Bean, J. D. Ayers, A. E. Pomerantz, R. N. Zare, and E. Wrede, Nature (London) 416, 67 (2002)]. This paper gives the derivation of the theory, and explains its relation to conventional scattering theory. For clarity, the derivation is restricted to spherical-particle scattering, though it may readily be extended to general multichannel systems. We illustrate the theory using a simple application to hard-sphere scattering

  9. 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

  10. 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.

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

    Indian Academy of Sciences (India)

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

  12. Computational complexity of time-dependent density functional theory

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  13. Fundamentals of time-dependent density functional theory

    International Nuclear Information System (INIS)

    Marques, Miguel A.L.; Rubio, Angel

    2012-01-01

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

  14. Exponential time-dependent perturbation theory in rotationally inelastic scattering

    International Nuclear Information System (INIS)

    Cross, R.J.

    1983-01-01

    An exponential form of time-dependent perturbation theory (the Magnus approximation) is developed for rotationally inelastic scattering. A phase-shift matrix is calculated as an integral in time over the anisotropic part of the potential. The trajectory used for this integral is specified by the diagonal part of the potential matrix and the arithmetic average of the initial and final velocities and the average orbital angular momentum. The exponential of the phase-shift matrix gives the scattering matrix and the various cross sections. A special representation is used where the orbital angular momentum is either treated classically or may be frozen out to yield the orbital sudden approximation. Calculations on Ar+N 2 and Ar+TIF show that the theory generally gives very good agreement with accurate calculations, even where the orbital sudden approximation (coupled-states) results are seriously in error

  15. Scattering theory for explicitely time-dependent interactions

    International Nuclear Information System (INIS)

    Perusch, M.

    1982-01-01

    Multiple ionization of hydrogen atoms has got increased attention in recent years in connection with high-power lasers. Due to the strong external electromagnetic fields, perturbation theory is no longer valid. The expression for the multiple ionization probability contains the projections of the time-dependent Hamilton operators and the Moeller operators. The main point of the present work is a proof of existence and completeness of the Moeller operators. The proof of existence and completeness is given. The final chapter contains a physical interpretation and discussion of the multiple ionization probability. (G.Q.)

  16. 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

  17. A gauge invariant theory for time dependent heat current

    International Nuclear Information System (INIS)

    Chen, Jian; ShangGuan, Minhui; Wang, Jian

    2015-01-01

    In this work, we develop a general gauge-invariant theory for AC heat current through multi-probe systems. Using the non-equilibrium Green’s function, a general expression for time-dependent electrothermal admittance is obtained where we include the internal potential due to the Coulomb interaction explicitly. We show that the gauge-invariant condition is satisfied for heat current if the self-consistent Coulomb interaction is considered. It is known that the Onsager relation holds for dynamic charge conductance. We show in this work that the Onsager relation for electrothermal admittance is violated, except for a special case of a quantum dot system with a single energy level. We apply our theory to a nano capacitor where the Coulomb interaction plays an essential role. We find that, to the first order in frequency, the heat current is related to the electrochemical capacitance as well as the phase accumulated in the scattering event. (paper)

  18. Time-dependent perturbation theory for nonequilibrium lattice models

    International Nuclear Information System (INIS)

    Jensen, I.; Dickman, R.

    1993-01-01

    The authors develop a time-dependent perturbation theory for nonequilibrium interacting particle systems. They focus on models such as the contact process which evolve via destruction and autocatalytic creation of particles. At a critical value of the destruction rate there is a continuous phase transition between an active steady state and the vacuum state, which is absorbing. They present several methods for deriving series for the evolution starting from a single seed particle, including expansions for the ultimate survival probability in the super- and subcritical regions, expansions for the average number of particles in the subcritical region, and short-time expansions. Algorithms for computer generation of the various expansions are presented. Rather long series (24 terms or more) and precise estimates of critical parameters are presented. 45 refs., 4 figs., 9 tabs

  19. 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.

  20. 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.

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

    Science.gov (United States)

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

    2011-08-28

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

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

    International Nuclear Information System (INIS)

    Tiecheng Li; Peiqing Tong

    1985-10-01

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

  3. 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.

  4. Time dependent theory of two-step absorption of two pulses

    Energy Technology Data Exchange (ETDEWEB)

    Rebane, Inna, E-mail: inna.rebane@ut.ee

    2015-09-25

    The time dependent theory of two step-absorption of two different light pulses with arbitrary duration in the electronic three-level model is proposed. The probability that the third level is excited at the moment t is found in depending on the time delay between pulses, the spectral widths of the pulses and the energy relaxation constants of the excited electronic levels. The time dependent perturbation theory is applied without using “doorway–window” approach. The time and spectral behavior of the spectrum using in calculations as simple as possible model is analyzed. - Highlights: • Time dependent theory of two-step absorption in the three-level model is proposed. • Two different light pulses with arbitrary duration is observed. • The time dependent perturbation theory is applied without “door–window” approach. • The time and spectral behavior of the spectra is analyzed for several cases.

  5. Unitarity Bounds and RG Flows in Time Dependent Quantum Field Theory

    Energy Technology Data Exchange (ETDEWEB)

    Dong, Xi; Horn, Bart; Silverstein, Eva; Torroba, Gonzalo; /Stanford U., ITP /Stanford U., Phys. Dept. /SLAC

    2012-04-05

    We generalize unitarity bounds on operator dimensions in conformal field theory to field theories with spacetime dependent couplings. Below the energy scale of spacetime variation of the couplings, their evolution can strongly affect the physics, effectively shifting the infrared operator scaling and unitarity bounds determined from correlation functions in the theory. We analyze this explicitly for large-N double-trace flows, and connect these to UV complete field theories. One motivating class of examples comes from our previous work on FRW holography, where this effect explains the range of flavors allowed in the dual, time dependent, field theory.

  6. 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

  7. 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

  8. Time-dependent--S-matrix Hartree-Fock theory of complex reactions

    International Nuclear Information System (INIS)

    Griffin, J.J.; Lichtner, P.C.; Dworzecka, M.

    1980-01-01

    Some limitations of the conventional time-dependent Hartree-Fock method for describing complex reactions are noted, and one particular ubiquitous defect is discussed in detail: the post-breakup spurious cross channel correlations which arise whenever several asymptotic reaction channels must be simultaneously described by a single determinant. A reformulated time-dependent--S-matrix Hartree-Fock theory is proposed, which obviates this difficulty. Axiomatic requirements minimal to assure that the time-dependent--S-matrix Hartree-Fock theory represents an unambiguous and physically interpretable asymptotic reaction theory are utilized to prescribe conditions upon the definition of acceptable asymptotic channels. That definition, in turn, defines the physical range of the time-dependent--S-matrix Hartree-Fock theory to encompass the collisions of mathematically well-defined ''time-dependent Hartree-Fock droplets.'' The physical properties of these objects then circumscribe the content of the Hartree-Fock single determinantal description. If their periodic vibrations occur for continuous ranges of energy then the resulting ''classical'' time-dependent Hartree-Fock droplets are seen to be intrinsically dissipative, and the single determinantal description of their collisions reduces to a ''trajectory'' theory which can describe the masses and relative motions of the fragments but can provide no information about specific asymptotic excited states beyond their constants of motion, or the average properties of the limit, if it exists, of their equilibrization process. If, on the other hand, the periodic vibrations of the time-dependent Hartree-Fock droplets are discrete in energy, then the time-dependent--S-matrix Hartree-Fock theory can describe asymptotically the time-average properties of the whole spectrum of such periodic vibrations

  9. 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

  10. Time-dependent solutions for stochastic systems with delays: Perturbation theory and applications to financial physics

    International Nuclear Information System (INIS)

    Frank, T.D.

    2006-01-01

    First-order approximations of time-dependent solutions are determined for stochastic systems perturbed by time-delayed feedback forces. To this end, the theory of delay Fokker-Planck equations is applied in combination with Bayes' theorem. Applications to a time-delayed Ornstein-Uhlenbeck process and the geometric Brownian walk of financial physics are discussed

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

    International Nuclear Information System (INIS)

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

    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)

  12. 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)

  13. Damping of monopole vibrations in time dependent Hartree-Fock theory

    International Nuclear Information System (INIS)

    Vautherin, D.; Stringari, S.

    1979-01-01

    Monopole vibrations in oxygen-16 and calcium-40 have been investigated in time-dependent Hartree-Fock theory. The characteristic damping time obtained is tau approximately 1.5x10 -22 sec. This value is in good agreement with the width of the monopole mode calculated in the random phase approximation

  14. 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...

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

    Science.gov (United States)

    2017-04-23

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

  16. 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.

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

    International Nuclear Information System (INIS)

    Holas, A.; Balawender, R.

    2002-01-01

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

  18. The time dependent Hartree-Fock-theory for collective nuclear motions

    International Nuclear Information System (INIS)

    Goeke, K.

    1976-11-01

    The time-dependent Hartree-Fock theory (TDHF) approximately solves the Schroedinger equation by a variational method in the space of the time-dependent Slater determinants. As the TDHF wave function, similar to the exact solution has the property of being determined completely for all times by the nucleon-nucleon interaction and by assuming initial conditions. TDHF is expected to describe collective motion of nuclei with large amplitudes, too. The subject of this paper is to formulate the TDHF theory and its adiabatic limiting case (ATDHF) suited for setting up a collective Schroedinger equation, to investigate the relations with other theories, and to show the applicability for solving practical problems. (orig./WL) [de

  19. 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...

  20. Core design and operation optimization methods based on time-dependent perturbation theory

    International Nuclear Information System (INIS)

    Greenspan, E.

    1983-08-01

    A general approach for the optimization of nuclear reactor core design and operation is outlined; it is based on two cornerstones: a newly developed time-dependent (or burnup-dependent) perturbation theory for nonlinear problems and a succesive iteration technique. The resulting approach is capable of handling realistic reactor models using computational methods of any degree of sophistication desired, while accounting for all the constraints imposed. Three general optimization strategies, different in the way for handling the constraints, are formulated. (author)

  1. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-09-07

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

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

    International Nuclear Information System (INIS)

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

    2016-01-01

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

  4. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2013-07-01

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

  6. 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)

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

    International Nuclear Information System (INIS)

    Babington, J.; Erdmenger, J.

    2005-01-01

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

  8. Dependence theory via game theory

    NARCIS (Netherlands)

    Grossi, D.; Turrini, P.

    2011-01-01

    In the multi-agent systems community, dependence theory and game theory are often presented as two alternative perspectives on the analysis of social interaction. Up till now no research has been done relating these two approaches. The unification presented provides dependence theory with the sort

  9. 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.

  10. Double giant resonances in time-dependent relativistic mean-field theory

    International Nuclear Information System (INIS)

    Ring, P.; Podobnik, B.

    1996-01-01

    Collective vibrations in spherical nuclei are described in the framework of time-dependent relativistic mean-field theory (RMFT). Isoscalar quadrupole and isovector dipole oscillations that correspond to giant resonances are studied, and possible excitations of higher modes are investigated. We find evidence for modes which can be interpreted as double resonances. In a quantized RMFT they correspond to two-phonon states. (orig.)

  11. NATO Advanced Research Workshop on Time-Dependent Quantum Molecular Dynamics : Theory and Experiment

    CERN Document Server

    Lathouwers, L

    1992-01-01

    From March 30th to April 3rd, 1992, a NATO Advanced Research workshop entitled "Time Dependent Quantum Molecular Dynamics: Theory and Experiment" was held at Snowbird, Utah. The organizing committee consisted of J. BROECKHOVE (Antwerp, Belgium), L. CEDERBAUM (Heidelberg, Germany), L. LATHOUWERS (Antwerp, Belgium), N. OHRN (Gainesville, Florida) and J. SIMONS (Salt Lake City, Utah). Fifty-two participants from eleven different countries attended the meeting at which thirty-three talks and one poster session were held. Twenty-eight participants submitted contributions to the proceedings of the meeting, which are reproduced in this volume. The workshop brought together experts in different areas 0 f molecular quantum dynamics, all adhering to the time dependent approach. The aim was to discuss and compare methods and applications. The ~amiliarityo~ the aUdience with the concepts o~ time dependent approaches greatly facilitated topical discussions and probing towards new applications. A broad area of subject matt...

  12. 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

  13. 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

  14. Time-dependent transport of energetic particles in magnetic turbulence: computer simulations versus analytical theory

    Science.gov (United States)

    Arendt, V.; Shalchi, A.

    2018-06-01

    We explore numerically the transport of energetic particles in a turbulent magnetic field configuration. A test-particle code is employed to compute running diffusion coefficients as well as particle distribution functions in the different directions of space. Our numerical findings are compared with models commonly used in diffusion theory such as Gaussian distribution functions and solutions of the cosmic ray Fokker-Planck equation. Furthermore, we compare the running diffusion coefficients across the mean magnetic field with solutions obtained from the time-dependent version of the unified non-linear transport theory. In most cases we find that particle distribution functions are indeed of Gaussian form as long as a two-component turbulence model is employed. For turbulence setups with reduced dimensionality, however, the Gaussian distribution can no longer be obtained. It is also shown that the unified non-linear transport theory agrees with simulated perpendicular diffusion coefficients as long as the pure two-dimensional model is excluded.

  15. Modeling molecule-plasmon interactions using quantized radiation fields within time-dependent electronic structure theory

    Energy Technology Data Exchange (ETDEWEB)

    Nascimento, Daniel R.; DePrince, A. Eugene, E-mail: deprince@chem.fsu.edu [Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306-4390 (United States)

    2015-12-07

    We present a combined cavity quantum electrodynamics/ab initio electronic structure approach for simulating plasmon-molecule interactions in the time domain. The simple Jaynes-Cummings-type model Hamiltonian typically utilized in such simulations is replaced with one in which the molecular component of the coupled system is treated in a fully ab initio way, resulting in a computationally efficient description of general plasmon-molecule interactions. Mutual polarization effects are easily incorporated within a standard ground-state Hartree-Fock computation, and time-dependent simulations carry the same formal computational scaling as real-time time-dependent Hartree-Fock theory. As a proof of principle, we apply this generalized method to the emergence of a Fano-like resonance in coupled molecule-plasmon systems; this feature is quite sensitive to the nanoparticle-molecule separation and the orientation of the molecule relative to the polarization of the external electric field.

  16. Reactive scattering theory for molecular transitions in time-dependent fields

    International Nuclear Information System (INIS)

    Peskin, U.; Miller, W.H.

    1995-01-01

    A new approach is introduced for computing probabilities of molecular transitions in time-dependent fields. The method is based on the stationary (t,t') representation of the Schroedinger equation and is shown to be equivalent to infinite order time-dependent perturbation theory. Bound-to-bound (i.e., photoexcitation) and bound-to-continuum (i.e., photoreaction) transitions are regarded as reactive collisions with the ''time coordinate'' as the reaction coordinate in an extended Hilbert space. A numerical method based on imposing absorbing boundary conditions for the time coordinate in a discrete variable representation framework is introduced. A single operation of the Green's operator provides all the state-specific transition probabilities as well as partial state-resolved (inclusive) reaction probabilities. Illustrative numerical applications are given for model systems

  17. An adiabatic time-dependent Hartree-Fock theory of collective motion in finite systems

    International Nuclear Information System (INIS)

    Baranger, M.; Veneroni, M.

    1977-11-01

    It is shown how to derive the parameters of a phenomenological collective model from a microscopic theory. The microscopic theory is Hartree-Fock, and one starts from the time-dependent Hartree-Fock equation. To this, the adiabatic approximation is added, and the energy in powers of an adiabatic parameter is expanded, which results in a collective kinetic energy quadratic in the velocities, with coefficients depending on the coordinates, as in the phenomenological models. The adiabatic equations of motion are derived in different ways and their analogy with classical mechanics is stressed. The role of the adiabatic hypothesis and its range of validity, are analyzed in detail. It assumes slow motion, but not small amplitude, and is therefore suitable for large-amplitude collective motion. The RPA is obtained as the limiting case where the amplitude is also small. The translational mass is correctly given and the moment of inertia under rotation is that of Thouless and Valatin

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2012-07-01

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

  19. Time-dependent, many-body scattering theory and nuclear reaction applications

    International Nuclear Information System (INIS)

    Levin, F.S.

    1977-01-01

    The channel component state form of the channel coupling array theory of many-body scattering is briefly reviewed. These states obey a non-hermitian matrix equation whose exact solution yields the Schroedinger eigenstates, eigenvalues and scattering amplitudes. A time-dependent formulation of the theory is introduced in analogy to the time-dependent Schrodinger equation and several consequences of the development are noted. These include an interaction picture, a single (matrix) S operator, and the usual connection between the t = 0 time-dependent and the time-independent scattering states. Finally, the channel component states (psi/sub j/) are shown to have the useful property that only psi/sub j/ has (two-body) outgoing waves in channel j: psi/sub m/, m not equal to j, is asymptotically zero in two-body channel j. This formalism is then considered as a means for direct nuclear reaction analysis. Typical bound state approximations are introduced and it is shown that a DWBA amplitude occurs in only one channel. The non-time-reversal invariance of the approximate theory is noted. Results of calculations based on a realistic model for two sets of light-ion induced, one-particle transfer reactions are discussed and compared with the coupled reaction channel (CRC) results using the CRC procedure of Cotanch and Vincent. Angular distributions for the two calculational methods are found to be similar in shape and magnitude. Higher ordercorrections are small as are time-reversal non-invariant effects. Post- and prior-type CRC calculations are seen to differ; the latter are closer to the full CRC results

  20. 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....

  1. 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.

  2. Regular and chaotic dynamics in time-dependent relativistic mean-field theory

    International Nuclear Information System (INIS)

    Vretenar, D.; Ring, P.; Lalazissis, G.A.; Poeschl, W.

    1997-01-01

    Isoscalar and isovector monopole oscillations that correspond to giant resonances in spherical nuclei are described in the framework of time-dependent relativistic mean-field theory. Time-dependent and self-consistent calculations that reproduce experimental data on monopole resonances in 208 Pb show that the motion of the collective coordinate is regular for isoscalar oscillations, and that it becomes chaotic when initial conditions correspond to the isovector mode. Regular collective dynamics coexists with chaotic oscillations on the microscopic level. Time histories, Fourier spectra, state-space plots, Poincare sections, autocorrelation functions, and Lyapunov exponents are used to characterize the nonlinear system and to identify chaotic oscillations. Analogous considerations apply to higher multipolarities. copyright 1997 The American Physical Society

  3. 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

  4. 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

  5. Neuromodulated Spike-Timing-Dependent Plasticity and Theory of Three-Factor Learning Rules

    Directory of Open Access Journals (Sweden)

    Wulfram eGerstner

    2016-01-01

    Full Text Available Classical Hebbian learning puts the emphasis on joint pre- and postsynaptic activity, but neglects the potential role of neuromodulators. Since neuromodulators convey information about novelty or reward, the influence of neuromodulatorson synaptic plasticity is useful not just for action learning in classical conditioning, but also to decide 'when' to create new memories in response to a flow of sensory stimuli.In this review, we focus on timing requirements for pre- and postsynaptic activity in conjunction with one or several phasic neuromodulatory signals. While the emphasis of the text is on conceptual models and mathematical theories, we also discusssome experimental evidence for neuromodulation of Spike-Timing-Dependent Plasticity.We highlight the importance of synaptic mechanisms in bridging the temporal gap between sensory stimulation and neuromodulatory signals, and develop a framework for a class of neo-Hebbian three-factor learning rules that depend on presynaptic activity, postsynaptic variables as well as the influence of neuromodulators.

  6. Space-time Dependency of the Time and its Effect on the Relativistic Classical Equation of the String Theory

    Science.gov (United States)

    Gholibeigian, Hassan; Amirshahkarami, Abdolazim; Gholibeigian, Kazem

    2017-01-01

    In special relativity theory, time dilates in velocity of near light speed. Also based on ``Substantial motion'' theory of Sadra, relative time (time flux); R = f (mv , σ , τ) , for each atom is momentum of its involved fundamental particles, which is different from the other atoms. In this way, for modification of the relativistic classical equation of string theory and getting more precise results, we should use effect of dilation and contraction of time in equation. So we propose to add two derivatives of the time's flux to the equation as follows: n.tp∂/R ∂ τ +∂2Xμ/(σ , τ) ∂τ2 = n .tp (∂/R ∂ σ ) +c2∂2Xμ/(σ , τ) ∂σ2 In which, Xμ is space-time coordinates of the string, σ & τ are coordinates on the string world sheet, respectively space and time along the string, string's mass m , velocity of string's motion v , factor n depends on geometry of each hidden extra dimension which relates to its own flux time, and tp is Planck's time. AmirKabir University of Technology, Tehran, Iran.

  7. 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

  8. 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.

  9. 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

  10. 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.

  11. 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)

  12. 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.

  13. Basic and heavy ion scattering in time dependent Hartree-Fock Theory

    International Nuclear Information System (INIS)

    Weiss, M.S.

    1984-01-01

    Time Dependent Hartree-Fock theory, TDHF, is the most sophisticated, microscopic approach to nuclear dynamics yet practiced. Although it is far from a description of nature it does allow us to examine multiply interactive many-body systems semi quantum mechanically and to visualize otherwise covert processes. Some of the properties of the TDHF equations are stated leaving the interested reader to one of several excellent review articles for the derivations. Some of the applications to the collision of heavy ions are briefly described

  14. 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...

  15. Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics

    DEFF Research Database (Denmark)

    Miyagi, Haruhide; Madsen, Lars Bojer

    2013-01-01

    We present the time-dependent restricted-active-space self-consistent-field (TD-RASSCF) theory as a framework for the time-dependent many-electron problem. The theory generalizes the multiconfigurational time-dependent Hartree-Fock (MCTDHF) theory by incorporating the restricted-active-space scheme...... well known in time-independent quantum chemistry. Optimization of the orbitals as well as the expansion coefficients at each time step makes it possible to construct the wave function accurately while using only a relatively small number of electronic configurations. In numerical calculations of high...

  16. 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.

  17. Invariant exchange perturbation theory for multicenter systems: Time-dependent perturbations

    International Nuclear Information System (INIS)

    Orlenko, E. V.; Evstafev, A. V.; Orlenko, F. E.

    2015-01-01

    A formalism of exchange perturbation theory (EPT) is developed for the case of interactions that explicitly depend on time. Corrections to the wave function obtained in any order of perturbation theory and represented in an invariant form include exchange contributions due to intercenter electron permutations in complex multicenter systems. For collisions of atomic systems with an arbitrary type of interaction, general expressions are obtained for the transfer (T) and scattering (S) matrices in which intercenter electron permutations between overlapping nonorthogonal states belonging to different centers (atoms) are consistently taken into account. The problem of collision of alpha particles with lithium atoms accompanied by the redistribution of electrons between centers is considered. The differential and total charge-exchange cross sections of lithium are calculated

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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)

  4. 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.

  5. Adiabatic time-dependent Hartree-Fock theory of collective motion in finite systems

    International Nuclear Information System (INIS)

    Baranger, M.; Veneroni, M.

    1978-01-01

    We show how to derive the parameters of a phenomenological collective model from a microscopic theory. The microscopic theory is Hartree-Fock, and we start from the time-dependent Hartree-Fock equation. To this we add the adiabatic approximation, which results in a collective kinetic energy quadratic in the velocities, with coefficients depending on the coordinates, as in the phenomenological models. The crucial step is the decomposition of the single-particle density matrix p in the form exp(i/sub chi/) rho/sub omicron/exp(-i/sub chi/), where rho/sub omicron/ represents a time-even Slater determinant and plays the role of coordinate. Then chi plays the role of momentum, and the adiabatic assumption is that chi is small. The energy is expanded in powers of chi, the zeroth-order being the collective potential energy. The analogy with classical mechanics is stressed and studied. The same adiabatic equations of motion are derived in three different ways (directly, from the Lagrangian, from the Hamiltonian), thus proving the consistency of the theory. The dynamical equation is not necessary for writing the energy or for the subsequent quantization which leads to a Schroedinger equation, but it must be used to check the validity of various approximation schemes, particularly to reduce the problem to a few degrees of freedom. The role of the adiabatic hypothesis, its definition, and range of validity, are analyzed in great detail. It assumes slow motion, but not small amplitude, and is therefore suitable for large-amplitude collective motion. The RPA is obtained as the limiting case where the amplitude is also small. The translational mass is correctly given, and the moment of inertia under rotation is that of Thouless and Valatin. For a quadrupole two-body force, the Baranger-Kumar formalism is recovered. The self-consistency brings additional terms to the Inglis cranking formula. Comparison is also made with generator coordinate methods

  6. 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.

  7. Time-dependent shell-model theory of dissipative heavy-ion collisions

    International Nuclear Information System (INIS)

    Ayik, S.; Noerenberg, W.

    1982-01-01

    A transport theory is formulated within a time-dependent shell-model approach. Time averaging of the equations for macroscopic quantities lead to irreversibility and justifies weak-coupling limit and Markov approximation for the (energy-conserving) one- and two-body collision terms. Two coupled equations for the occupation probabilities of dynamical single-particle states and for the collective variable are derived and explicit formulas for transition rates, dynamical forces, mass parameters and friction coefficients are given. The applicability of the formulation in terms of characteristic quantities of nuclear systems is considered in detail and some peculiarities due to memory effects in the initial equilibration process of heavy-ion collisions are discussed. (orig.)

  8. The time-dependent relativistic mean-field theory and the random phase approximation

    International Nuclear Information System (INIS)

    Ring, P.; Ma, Zhong-yu; Van Giai, Nguyen; Vretenar, D.; Wandelt, A.; Cao, Li-gang

    2001-01-01

    The Relativistic Random Phase Approximation (RRPA) is derived from the Time-Dependent Relativistic Mean-Field (TD RMF) theory in the limit of small amplitude oscillations. In the no-sea approximation of the RMF theory, the RRPA configuration space includes not only the usual particle-hole ph-states, but also αh-configurations, i.e. pairs formed from occupied states in the Fermi sea and empty negative-energy states in the Dirac sea. The contribution of the negative-energy states to the RRPA matrices is examined in a schematic model, and the large effect of Dirac-sea states on isoscalar strength distributions is illustrated for the giant monopole resonance in 116 Sn. It is shown that, because the matrix elements of the time-like component of the vector-meson fields which couple the αh-configurations with the ph-configurations are strongly reduced with respect to the corresponding matrix elements of the isoscalar scalar meson field, the inclusion of states with unperturbed energies more than 1.2 GeV below the Fermi energy has a pronounced effect on giant resonances with excitation energies in the MeV region. The influence of nuclear magnetism, i.e. the effect of the spatial components of the vector fields is examined, and the difference between the nonrelativistic and relativistic RPA predictions for the nuclear matter compression modulus is explained

  9. Short-range correlations in an extended time-dependent mean-field theory

    International Nuclear Information System (INIS)

    Madler, P.

    1982-01-01

    A generalization is performed of the time-dependent mean-field theory by an explicit inclusion of strong short-range correlations on a level of microscopic reversibility relating them to realistic nucleon-nucleon forces. Invoking a least action principle for correlated trial wave functions, equations of motion for the correlation functions and the single-particle model wave function are derived in lowest order of the FAHT cluster expansion. Higher order effects as well as long-range correlations are consider only to the extent to which they contribute to the mean field via a readjusted phenomenological effective two-body interaction. The corresponding correlated stationary problem is investigated and appropriate initial conditions to describe a heavy ion reaction are proposed. The singleparticle density matrix is evaluated

  10. 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)

  11. Time-dependent Second Order Scattering Theory for Weather Radar with a Finite Beam Width

    Science.gov (United States)

    Kobayashi, Satoru; Tanelli, Simone; Im, Eastwood; Ito, Shigeo; Oguchi, Tomohiro

    2006-01-01

    Multiple scattering effects from spherical water particles of uniform diameter are studied for a W-band pulsed radar. The Gaussian transverse beam-profile and the rectangular pulse-duration are used for calculation. An second-order analytical solution is derived for a single layer structure, based on a time-dependent radiative transfer theory as described in the authors' companion paper. When the range resolution is fixed, increase in footprint radius leads to increase in the second order reflectivity that is defined as the ratio of the second order return to the first order one. This feature becomes more serious as the range increases. Since the spaceborne millimeter-wavelength radar has a large footprint radius that is competitive to the mean free path, the multiple scattering effect must be taken into account for analysis.

  12. 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...

  13. Application of R-Matrix with Time-dependence Theory to Double Ionisation Using a 2-electron Outer Region

    International Nuclear Information System (INIS)

    Wragg, Jack; Parker, J S; Van der Hart, H W

    2015-01-01

    R-Matrix with Time-dependence (RMT) theory has been extended to cover double-ionisation processes. An application to photoionisation of He is demonstrated, with an emphasis on double-ionisation cross sections. (paper)

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.)

  19. 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.)

  20. Time-dependent Takagi-Taupin eikonal theory and applications in the subpicosecond manipulation of X-rays

    International Nuclear Information System (INIS)

    Adams, Bernhard W.

    2004-01-01

    A time-dependent version of the Takagi-Taupin theory of X-ray diffraction is derived in a unified space-time approach, which is particularly applicable to X-ray diffraction in a crystal that is undergoing rapid change on the subpicosecond, and even few-femtosecond, time scale. The theory is applied to the proposal of a class of X-ray optical elements for the subpicosecond manipulation of X-rays

  1. 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.

  2. 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).

  3. 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.

  4. Support of A Summer School Workshop and Workshop Focused on Theory and Applications of Time-Dependent Density Functional Theory

    Energy Technology Data Exchange (ETDEWEB)

    Maitra, Neepa [City Univ. (CUNY), NY (United States). Dept. of Physics

    2017-08-31

    The first US-based summer school and workshop on Time-Dependent Density Functional Theory (TDDFT) was held July 11-21, 2017 in Telluride, CO. This grant provided funding to enable 33 students to attend the school, specifically with lodging and registration fee reductions. TDDFT is increasingly used in computational molecular and materials science to calculate electronic-excitation spectra and dynamics in a wide variety of applications, including photocatalysis, photo-controlled bond dissociation, and light-induced charge transfer. Software development in this community targets multiple software packages, many of which are open source, such as octopus, NWchem and Qb@ll, which are the ones our school focused on. The goal of this first iteration was to create a home for a national community of scholars, including users and developers, with a deep understanding of TDDFT, its capabilities, limitations, and high-performance computing context. We used this opportunity to explore interest in such an event in the future and based on overwhelmingly positive feedback from students and teachers, we intend to hold a similar school+workshop every two years in the US, in order to maintain the high level of interest that we witnessed and the enthusiasm amongst participants.

  5. 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

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. Efficient exact-exchange time-dependent density-functional theory methods and their relation to time-dependent Hartree-Fock.

    Science.gov (United States)

    Hesselmann, Andreas; Görling, Andreas

    2011-01-21

    A recently introduced time-dependent exact-exchange (TDEXX) method, i.e., a response method based on time-dependent density-functional theory that treats the frequency-dependent exchange kernel exactly, is reformulated. In the reformulated version of the TDEXX method electronic excitation energies can be calculated by solving a linear generalized eigenvalue problem while in the original version of the TDEXX method a laborious frequency iteration is required in the calculation of each excitation energy. The lowest eigenvalues of the new TDEXX eigenvalue equation corresponding to the lowest excitation energies can be efficiently obtained by, e.g., a version of the Davidson algorithm appropriate for generalized eigenvalue problems. Alternatively, with the help of a series expansion of the new TDEXX eigenvalue equation, standard eigensolvers for large regular eigenvalue problems, e.g., the standard Davidson algorithm, can be used to efficiently calculate the lowest excitation energies. With the help of the series expansion as well, the relation between the TDEXX method and time-dependent Hartree-Fock is analyzed. Several ways to take into account correlation in addition to the exact treatment of exchange in the TDEXX method are discussed, e.g., a scaling of the Kohn-Sham eigenvalues, the inclusion of (semi)local approximate correlation potentials, or hybrids of the exact-exchange kernel with kernels within the adiabatic local density approximation. The lowest lying excitations of the molecules ethylene, acetaldehyde, and pyridine are considered as examples.

  12. Time-dependent restricted-active-space self-consistent eld theory: Formulation and application to laser-driven many-electron dynamics

    DEFF Research Database (Denmark)

    Miyagi, Haruhide; Madsen, Lars Bojer

    We have developed a new theoretical framework for time-dependent many-electron problems named time-dependent restricted-active-space self-consistent field (TD-RASSCF) theory. The theory generalizes the multicongurational time-dependent Hartree-Fock (MCTDHF) theory by truncating the expansion...

  13. Functional approach to a time-dependent self-consistent field theory

    International Nuclear Information System (INIS)

    Reinhardt, H.

    1979-01-01

    The time-dependent Hartree-Fock approximation is formulated within the path integral approach. It is shown that by a suitable choice of the collective field the classical equation of motion of the collective field coincides with the time-dependent Hartree (TDH) equation. The consideration is restricted to the TDH equation, since the exchange terms do not appear in the functional approach on the same footing as the direct terms

  14. 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.

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

    Science.gov (United States)

    Guidez, Emilie B; Aikens, Christine M

    2015-04-09

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

  16. Time-dependent restricted-active-space self-consistent-field theory for bosonic many-body systems

    International Nuclear Information System (INIS)

    Lévêque, Camille; Madsen, Lars Bojer

    2017-01-01

    We develop an ab initio time-dependent wavefunction based theory for the description of a many-body system of cold interacting bosons. Like the multi-configurational time-dependent Hartree method for bosons (MCTDHB), the theory is based on a configurational interaction Ansatz for the many-body wavefunction with time-dependent self-consistent-field orbitals. The theory generalizes the MCTDHB method by incorporating restrictions on the active space of the orbital excitations. The restrictions are specified based on the physical situation at hand. The equations of motion of this time-dependent restricted-active-space self-consistent-field (TD-RASSCF) theory are derived. The similarity between the formal development of the theory for bosons and fermions is discussed. The restrictions on the active space allow the theory to be evaluated under conditions where other wavefunction based methods due to exponential scaling in the numerical effort cannot, and to clearly identify the excitations that are important for an accurate description, significantly beyond the mean-field approach. For ground state calculations we find it to be important to allow a few particles to have the freedom to move in many orbitals, an insight facilitated by the flexibility of the restricted-active-space Ansatz . Moreover, we find that a high accuracy can be obtained by including only even excitations in the many-body self-consistent-field wavefunction. Time-dependent simulations of harmonically trapped bosons subject to a quenching of their noncontact interaction, show failure of the mean-field Gross-Pitaevskii approach within a fraction of a harmonic oscillation period. The TD-RASSCF theory remains accurate at much reduced computational cost compared to the MCTDHB method. Exploring the effect of changes of the restricted-active-space allows us to identify that even self-consistent-field excitations are mainly responsible for the accuracy of the method. (paper)

  17. 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.

  18. 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.

  19. 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.

  20. 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

  1. Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory.

    Science.gov (United States)

    Li, Zhendong; Liu, Wenjian

    2010-08-14

    The spin-adaptation of single-reference quantum chemical methods for excited states of open-shell systems has been nontrivial. The primary reason is that the configuration space, generated by a truncated rank of excitations from only one component of a reference multiplet, is spin-incomplete. Those "missing" configurations are of higher ranks and can, in principle, be recaptured by a particular class of excitation operators. However, the resulting formalisms are then quite involved and there are situations [e.g., time-dependent density functional theory (TD-DFT) under the adiabatic approximation] that prevent one from doing so. To solve this issue, we propose here a tensor-coupling scheme that invokes all the components of a reference multiplet (i.e., a tensor reference) rather than increases the excitation ranks. A minimal spin-adapted n-tuply excited configuration space can readily be constructed by tensor products between the n-tuple tensor excitation operators and the chosen tensor reference. Further combined with the tensor equation-of-motion formalism, very compact expressions for excitation energies can be obtained. As a first application of this general idea, a spin-adapted open-shell random phase approximation is first developed. The so-called "translation rule" is then adopted to formulate a spin-adapted, restricted open-shell Kohn-Sham (ROKS)-based TD-DFT (ROKS-TD-DFT). Here, a particular symmetry structure has to be imposed on the exchange-correlation kernel. While the standard ROKS-TD-DFT can access only excited states due to singlet-coupled single excitations, i.e., only some of the singly excited states of the same spin (S(i)) as the reference, the new scheme can capture all the excited states of spin S(i)-1, S(i), or S(i)+1 due to both singlet- and triplet-coupled single excitations. The actual implementation and computation are very much like the (spin-contaminated) unrestricted Kohn-Sham-based TD-DFT. It is also shown that spin-contaminated spin

  2. Kinetic Ising model in a time-dependent oscillating external magnetic field: effective-field theory

    International Nuclear Information System (INIS)

    Deviren, Bayram; Canko, Osman; Keskin, Mustafa

    2010-01-01

    Recently, Shi et al. [2008 Phys. Lett. A 372 5922] have studied the dynamical response of the kinetic Ising model in the presence of a sinusoidal oscillating field and presented the dynamic phase diagrams by using an effective-field theory (EFT) and a mean-field theory (MFT). The MFT results are in conflict with those of the earlier work of Tomé and de Oliveira, [1990 Phys. Rev. A 41 4251]. We calculate the dynamic phase diagrams and find that our results are similar to those of the earlier work of Tomé and de Oliveira; hence the dynamic phase diagrams calculated by Shi et al. are incomplete within both theories, except the low values of frequencies for the MFT calculation. We also investigate the influence of external field frequency (ω) and static external field amplitude (h 0 ) for both MFT and EFT calculations. We find that the behaviour of the system strongly depends on the values of ω and h 0 . (general)

  3. Folded diagram theory, time-dependent approach of Johnson and Baranger

    International Nuclear Information System (INIS)

    Johnson, M.B.

    1975-01-01

    The folded diagram expansion of Brandow and extensively developed by Johnson and Baranger is discussed in detail. The time-dependent approach is reviewed through Feynman-Goldstone diagrams to establish the conventions used. The problem of calculating the effective interaction for nuclei beyond 208 Pb is then considered as an example. Finally, examples are given which show how to do the time integrations. (17 figures) (SDF)

  4. Theory of coherent time-dependent transport in one-dimensional multiband semiconductor super-lattices

    DEFF Research Database (Denmark)

    Rotvig, J.; Smith, H.; Jauho, Antti-Pekka

    1996-01-01

    We present an analytical study of one-dimensional semiconductor superlattices in external electric fields, which may be time dependent. A number of general results for the (quasi)energies and eigenstates are derived. An equation of motion for the density matrix is obtained for a two-band model...

  5. Multiconfiguration hartree-fock theory for pseudorelativistic systems: The time-dependent case

    KAUST Repository

    Hajaiej, Hichem

    2014-03-01

    In [Setting and analysis of the multi-configuration time-dependent Hartree-Fock equations, Arch. Ration. Mech. Anal. 198 (2010) 273-330] the third author has studied in collaboration with Bardos, Catto and Mauser the nonrelativistic multiconfiguration time-dependent Hartree-Fock system of equations arising in the modeling of molecular dynamics. In this paper, we extend the previous work to the case of pseudorelativistic atoms. We show the existence and the uniqueness of global-in-time solution to the underlying system under technical assumptions on the energy of the initial data and the charge of the nucleus. Moreover, we prove that the result can be extended to the case of neutron stars when the number of electrons is less than a critical number N cr. © 2014 World Scientific Publishing Company.

  6. Time dependence of silica optical properties during the implantation of fast hydrogen ions: Theory

    CERN Document Server

    Barannik, E; Zhurenko, V; Kononenko, S; Kononenko, O

    2015-01-01

    Formation, excitation and passivation of defects by absorbed hydrogen have been extensively reported in the literature. Here we present a basic luminescence-diffusion model to simulate creation and chemical annealing behavior of non-bridging oxygen hole centers in silica by their treatment under a long-time hydrogen implantation. The model is in a good agreement with experimental data and explains the uncommon nonmonotonic time dependence of the non-bridging oxygen hole centers luminescence during the hydrogen implantation. The proposed model establishes the quantitative relation between the intensity dependence of luminescence on its intrinsic diffusivity, hydrogen concentration, defect concentration and cross-section of their creation. Possibilities to estimate these parameters based on the experimental data for the efficiency of silica luminescence are also discussed.

  7. Time-dependent configurations in the perturbative formalism of string theory

    International Nuclear Information System (INIS)

    Durin, B.

    2006-01-01

    In this thesis three time-dependent configurations are studied in the formalism of first-quantized string. These configurations are interesting because perturbative computation of correlation functions is possible and thus is a tool to understand the interplay between the time-dependent geometry and the quantified string. In a first chapter, we explain the reasons for studying these configurations. Then in the second chapter we describe the perturbative formalism and explain how to solve technical problem we encountered. The third chapter is devoted to the physical description of the phenomena involved in these configurations, to the specific computations we made and to the insights we gained. Eventually, we conclude and give some perspectives. (author)

  8. Uncertainty analysis of time-dependent nonlinear systems: theory and application to transient thermal hydraulics

    International Nuclear Information System (INIS)

    Barhen, J.; Bjerke, M.A.; Cacuci, D.G.; Mullins, C.B.; Wagschal, G.G.

    1982-01-01

    An advanced methodology for performing systematic uncertainty analysis of time-dependent nonlinear systems is presented. This methodology includes a capability for reducing uncertainties in system parameters and responses by using Bayesian inference techniques to consistently combine prior knowledge with additional experimental information. The determination of best estimates for the system parameters, for the responses, and for their respective covariances is treated as a time-dependent constrained minimization problem. Three alternative formalisms for solving this problem are developed. The two ''off-line'' formalisms, with and without ''foresight'' characteristics, require the generation of a complete sensitivity data base prior to performing the uncertainty analysis. The ''online'' formalism, in which uncertainty analysis is performed interactively with the system analysis code, is best suited for treatment of large-scale highly nonlinear time-dependent problems. This methodology is applied to the uncertainty analysis of a transient upflow of a high pressure water heat transfer experiment. For comparison, an uncertainty analysis using sensitivities computed by standard response surface techniques is also performed. The results of the analysis indicate the following. Major reduction of the discrepancies in the calculation/experiment ratios is achieved by using the new methodology. Incorporation of in-bundle measurements in the uncertainty analysis significantly reduces system uncertainties. Accuracy of sensitivities generated by response-surface techniques should be carefully assessed prior to using them as a basis for uncertainty analyses of transient reactor safety problems

  9. Time-dependent theory of double ionization of helium under XUV radiation

    International Nuclear Information System (INIS)

    Nikolopoulos, L A A; Lambropoulos, P

    2007-01-01

    We present non-perturbative time-dependent calculations of single and double ionization of helium, under XUV radiation of photon energy ranging from 40 to 45 eV, through the direct propagation of the time-dependent Schroedinger equation. The time-dependent wavefunction of the atom under the field is expanded in terms of correlated multichannel states normalized with incoming-wave boundary conditions. In addition to presenting a new non-perturbative approach to the three-body problem, in a fully correlated scheme, capable of providing in the same calculation photoelectron energy and angularly resolved spectra, as well as cross sections through the lowest non-vanishing order transition amplitude, we also present a detailed comparison of the values of certain key quantities that have been obtained through a variety of other methods. The degree of agreement we find, while lending credence to the approach and its versatility, also highlights the remaining open questions in this novel context of double ionization

  10. Time-dependent observables in heavy ion collisions. Part II. In search of pressure isotropization in the φ 4 theory

    Science.gov (United States)

    Kovchegov, Yuri V.; Wu, Bin

    2018-03-01

    To understand the dynamics of thermalization in heavy ion collisions in the perturbative framework it is essential to first find corrections to the free-streaming classical gluon fields of the McLerran-Venugopalan model. The corrections that lead to deviations from free streaming (and that dominate at late proper time) would provide evidence for the onset of isotropization (and, possibly, thermalization) of the produced medium. To find such corrections we calculate the late-time two-point Green function and the energy-momentum tensor due to a single 2 → 2 scattering process involving two classical fields. To make the calculation tractable we employ the scalar φ 4 theory instead of QCD. We compare our exact diagrammatic results for these quantities to those in kinetic theory and find disagreement between the two. The disagreement is in the dependence on the proper time τ and, for the case of the two-point function, is also in the dependence on the space-time rapidity η: the exact diagrammatic calculation is, in fact, consistent with the free streaming scenario. Kinetic theory predicts a build-up of longitudinal pressure, which, however, is not observed in the exact calculation. We conclude that we find no evidence for the beginning of the transition from the free-streaming classical fields to the kinetic theory description of the produced matter after a single 2 → 2 rescattering.

  11. 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.

  12. 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.

  13. 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

  14. 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

  15. A theory of loop formation and elimination by spike timing-dependent plasticity

    Directory of Open Access Journals (Sweden)

    James Kozloski

    2010-03-01

    Full Text Available We show that the local Spike Timing-Dependent Plasticity (STDP rule has the effect of regulating the trans-synaptic weights of loops of any length within a simulated network of neurons. We show that depending on STDP's polarity, functional loops are formed or eliminated in networks driven to normal spiking conditions by random, partially correlated inputs, where functional loops comprise synaptic weights that exceed a non-zero threshold. We further prove that STDP is a form of loop-regulating plasticity for the case of a linear network driven by noise. Thus a notable local synaptic learning rule makes a specific prediction about synapses in the brain in which standard STDP is present: that under normal spiking conditions, they should participate in predominantly feed-forward connections at all scales. Our model implies that any deviations from this prediction would require a substantial modification to the hypothesized role for standard STDP. Given its widespread occurrence in the brain, we predict that STDP could also regulate long range functional loops among individual neurons across all brain scales, up to, and including, the scale of global brain network topology.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-02-01

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

  17. Global Melnikov Theory in Hamiltonian Systems with General Time-Dependent Perturbations

    Science.gov (United States)

    Gidea, Marian; de la Llave, Rafael

    2018-04-01

    We consider a mechanical system consisting of n-penduli and a d-degree-of-freedom rotator. The phase space of the rotator defines a normally hyperbolic invariant manifold Λ _0 . We apply a time-dependent perturbation, which is not assumed to be either Hamiltonian, or periodic, or quasi-periodic, as we allow for rather general time dependence. The strength of the perturbation is given by a parameter ɛ \\in R . For all |ɛ | sufficiently small, the augmented flow—obtained by making the time into a new variable—has a normally hyperbolic locally invariant manifold \\tilde{Λ }_ɛ . For ɛ =0 , \\tilde{Λ }_0=Λ _0× R . We define a Melnikov-type vector, which gives the first-order expansion of the displacement of the stable and unstable manifolds of \\tilde{Λ }_0 under the perturbation. We provide an explicit formula for the Melnikov vector in terms of convergent improper integrals of the perturbation along homoclinic orbits of the unperturbed system. We show that if the perturbation satisfies some explicit non-degeneracy conditions, then the stable and unstable manifolds of \\tilde{Λ }_ɛ , W^s(\\tilde{Λ }_ɛ ) and W^u(\\tilde{Λ }_ɛ ) , respectively, intersect along a transverse homoclinic manifold, and, moreover, the splitting of W^s(\\tilde{Λ }_ɛ ) and W^u(\\tilde{Λ }_ɛ ) can be explicitly computed, up to the first order, in terms of the Melnikov-type vector. This implies that the excursions along some homoclinic trajectories yield a non-trivial increase of order O(ɛ ) in the action variables of the rotator, for all sufficiently small perturbations. The formulas that we obtain are independent of the unperturbed motions in Λ _0 , and give, at the same time, the effects on periodic, quasi-periodic, or general-type orbits. When the perturbation is Hamiltonian, we express the effects of the perturbation, up to the first order, in terms of a Melnikov potential. In addition, if the perturbation is periodic, we obtain that the non-degeneracy conditions on

  18. Mode coupling theory analysis of electrolyte solutions: Time dependent diffusion, intermediate scattering function, and ion solvation dynamics.

    Science.gov (United States)

    Roy, Susmita; Yashonath, Subramanian; Bagchi, Biman

    2015-03-28

    A self-consistent mode coupling theory (MCT) with microscopic inputs of equilibrium pair correlation functions is developed to analyze electrolyte dynamics. We apply the theory to calculate concentration dependence of (i) time dependent ion diffusion, (ii) intermediate scattering function of the constituent ions, and (iii) ion solvation dynamics in electrolyte solution. Brownian dynamics with implicit water molecules and molecular dynamics method with explicit water are used to check the theoretical predictions. The time dependence of ionic self-diffusion coefficient and the corresponding intermediate scattering function evaluated from our MCT approach show quantitative agreement with early experimental and present Brownian dynamic simulation results. With increasing concentration, the dispersion of electrolyte friction is found to occur at increasingly higher frequency, due to the faster relaxation of the ion atmosphere. The wave number dependence of intermediate scattering function, F(k, t), exhibits markedly different relaxation dynamics at different length scales. At small wave numbers, we find the emergence of a step-like relaxation, indicating the presence of both fast and slow time scales in the system. Such behavior allows an intriguing analogy with temperature dependent relaxation dynamics of supercooled liquids. We find that solvation dynamics of a tagged ion exhibits a power law decay at long times-the decay can also be fitted to a stretched exponential form. The emergence of the power law in solvation dynamics has been tested by carrying out long Brownian dynamics simulations with varying ionic concentrations. The solvation time correlation and ion-ion intermediate scattering function indeed exhibit highly interesting, non-trivial dynamical behavior at intermediate to longer times that require further experimental and theoretical studies.

  19. 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

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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...

  6. 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.

  7. 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

  8. Quantum computing without wavefunctions: time-dependent density functional theory for universal quantum computation.

    Science.gov (United States)

    Tempel, David G; Aspuru-Guzik, Alán

    2012-01-01

    We prove that the theorems of TDDFT can be extended to a class of qubit Hamiltonians that are universal for quantum computation. The theorems of TDDFT applied to universal Hamiltonians imply that single-qubit expectation values can be used as the basic variables in quantum computation and information theory, rather than wavefunctions. From a practical standpoint this opens the possibility of approximating observables of interest in quantum computations directly in terms of single-qubit quantities (i.e. as density functionals). Additionally, we also demonstrate that TDDFT provides an exact prescription for simulating universal Hamiltonians with other universal Hamiltonians that have different, and possibly easier-to-realize two-qubit interactions. This establishes the foundations of TDDFT for quantum computation and opens the possibility of developing density functionals for use in quantum algorithms.

  9. 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.

  10. Schwinger pair production in space- and time-dependent electric fields: Relating the Wigner formalism to quantum kinetic theory

    International Nuclear Information System (INIS)

    Hebenstreit, F.; Alkofer, R.; Gies, H.

    2010-01-01

    The nonperturbative electron-positron pair production (Schwinger effect) is considered for space- and time-dependent electric fields E-vector(x-vector,t). Based on the Dirac-Heisenberg-Wigner formalism, we derive a system of partial differential equations of infinite order for the 16 irreducible components of the Wigner function. In the limit of spatially homogeneous fields the Vlasov equation of quantum kinetic theory is rediscovered. It is shown that the quantum kinetic formalism can be exactly solved in the case of a constant electric field E(t)=E 0 and the Sauter-type electric field E(t)=E 0 sech 2 (t/τ). These analytic solutions translate into corresponding expressions within the Dirac-Heisenberg-Wigner formalism and allow to discuss the effect of higher derivatives. We observe that spatial field variations typically exert a strong influence on the components of the Wigner function for large momenta or for late times.

  11. 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.

  12. 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.

  13. 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.

  14. 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

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. Breaking Symmetry in Time-Dependent Electronic Structure Theory to Describe Spectroscopic Properties of Non-Collinear and Chiral Molecules

    Science.gov (United States)

    Goings, Joshua James

    Time-dependent electronic structure theory has the power to predict and probe the ways electron dynamics leads to useful phenomena and spectroscopic data. Here we report several advances and extensions of broken-symmetry time-dependent electronic structure theory in order to capture the flexibility required to describe non-equilibrium spin dynamics, as well as electron dynamics for chiroptical properties and vibrational effects. In the first half, we begin by discussing the generalization of self-consistent field methods to the so-called two-component structure in order to capture non-collinear spin states. This means that individual electrons are allowed to take a superposition of spin-1/2 projection states, instead of being constrained to either spin-up or spin-down. The system is no longer a spin eigenfunction, and is known a a spin-symmetry broken wave function. This flexibility to break spin symmetry may lead to variational instabilities in the approximate wave function, and we discuss how these may be overcome. With a stable non-collinear wave function in hand, we then discuss how to obtain electronic excited states from the non-collinear reference, along with associated challenges in their physical interpretation. Finally, we extend the two-component methods to relativistic Hamiltonians, which is the proper setting for describing spin-orbit driven phenomena. We describe the first implementation of the explicit time propagation of relativistic two-component methods and how this may be used to capture spin-forbidden states in electronic absorption spectra. In the second half, we describe the extension of explicitly time-propagated wave functions to the simulation of chiroptical properties, namely circular dichroism (CD) spectra of chiral molecules. Natural circular dichroism, that is, CD in the absence of magnetic fields, originates in the broken parity symmetry of chiral molecules. This proves to be an efficient method for computing circular dichroism spectra

  20. 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...

  1. Time-dependent quantum many-body theory of identical bosons in a double well: Early-time ballistic interferences of fragmented and number entangled states

    International Nuclear Information System (INIS)

    Masiello, David J.; Reinhardt, William P.

    2007-01-01

    A time-dependent multiconfigurational self-consistent field theory is presented to describe the many-body dynamics of a gas of identical bosonic atoms confined to an external trapping potential at zero temperature from first principles. A set of generalized evolution equations are developed, through the time-dependent variational principle, which account for the complete and self-consistent coupling between the expansion coefficients of each configuration and the underlying one-body wave functions within a restricted two state Fock space basis that includes the full effects of the condensate's mean field as well as atomic correlation. The resulting dynamical equations are a classical Hamiltonian system and, by construction, form a well-defined initial value problem. They are implemented in an efficient numerical algorithm. An example is presented, highlighting the generality of the theory, in which the ballistic expansion of a fragmented condensate ground state is compared to that of a macroscopic quantum superposition state, taken here to be a highly entangled number state, upon releasing the external trapping potential. Strikingly different many-body matter-wave dynamics emerge in each case, accentuating the role of both atomic correlation and mean-field effects in the two condensate states

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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

  7. 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.

  8. 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.

  9. 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.

  10. The relationship between the Johnson-Baranger time-dependent folded diagram expansion and the time-independent methods of perturbation theory

    International Nuclear Information System (INIS)

    Passos, E.M.J. de

    1976-01-01

    The relationship between the Johnson-Baranger time-dependent folded diagram (JBFD) expansion, and the time independent methods of perturbation theory, are investigated. In the nondegenerate case, the JBFD expansion and the Rayleigh-Schroedinger perturbation expansion, for the ground state energy, are identical. On the other hand, in the degenerate case, for the nonhermitian effective interaction considered, the JBFD expansion, of the effective interaction, is equal to the perturbative expansion of the effective interaction of the nonhermitian eigenvalue problem of Bloch and Brandow-Des Cloizeaux. For the two hermitian effective interactions, the JBFD expansion of the effective interaction differs from the perturbation expansion of the effective interaction of the hermitian eigenvalue problem of Des Cloizeaux [pt

  11. Electronic and optical properties of families of polycyclic aromatic hydrocarbons: A systematic (time-dependent) density functional theory study

    International Nuclear Information System (INIS)

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

    2011-01-01

    Graphical abstract: Electronic absorption spectra of the neutral molecules of the four PAH classes considered, as computed using the real-time real-space TD-DFT. Highlights: →We present a systematic comparative study of families of PAHs. → We computed electronic, optical, and transport properties as a function of size. → We considered oligoacenes, phenacenes, circumacenes, and oligorylenes. → Circumacenes have the best transport properties compared to the other classes. → Oligorylenes are much more efficient in absorbing low-energy photons. - Abstract: Homologous classes of polycyclic aromatic hydrocarbons (PAHs) in their crystalline state are among the most promising materials for organic opto-electronics. Following previous works on oligoacenes we present a systematic comparative study of the electronic, optical, and transport properties of oligoacenes, phenacenes, circumacenes, and oligorylenes. Using density functional theory (DFT) and time-dependent DFT we computed: (i) electron affinities and first ionization energies; (ii) quasiparticle correction to the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap; (iii) molecular reorganization energies and (iv) electronic absorption spectra of neutral and ±1 charged systems. The excitonic effects are estimated by comparing the optical gap and the quasiparticle corrected HOMO-LUMO energy gap. For each molecular property computed, general trends as a function of molecular size and charge state are discussed. Overall, we find that circumacenes have the best transport properties, displaying a steeper decrease of the molecular reorganization energy at increasing sizes, while oligorylenes are much more efficient in absorbing low-energy photons in comparison to the other classes.

  12. The organisational performance of National Disability Sport Organisations during a time of austerity: A resource dependence theory perspective

    OpenAIRE

    Brown, Christopher; Pappous, Athanasios

    2017-01-01

    Austerity measures implemented by the UK Coalition government have had a negative impact on disabled people (Cross 2013). This article utilises the resource dependence theory to explore the challenges national disability sport organisations (NDSOs) have faced in their attempts to achieve growth, whilst discussing some of the tactics used to overcome these challenges. Secondary quantitative data from the 2011-2015 NDSO accounts was analysed, which suggests increased income has been accompanied...

  13. The trade-off between money and time: A test of the theory of reference-dependent preferences

    DEFF Research Database (Denmark)

    De Borger, Bruno; Fosgerau, Mogens

    2008-01-01

    We formulate a model of reference-dependent preferences based on the marginal rate of substitution at the reference-point of a reference-free utility function. Using binary choices on the trade-off between money and travel time, reference-dependence is captured by value functions that are centered...

  14. 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.

  15. Evaluation of exchange-correlation functionals for time-dependent density functional theory calculations on metal complexes.

    Science.gov (United States)

    Holland, Jason P; Green, Jennifer C

    2010-04-15

    The electronic absorption spectra of a range of copper and zinc complexes have been simulated by using time-dependent density functional theory (TD-DFT) calculations implemented in Gaussian03. In total, 41 exchange-correlation (XC) functionals including first-, second-, and third-generation (meta-generalized gradient approximation) DFT methods were compared in their ability to predict the experimental electronic absorption spectra. Both pure and hybrid DFT methods were tested and differences between restricted and unrestricted calculations were also investigated by comparison of analogous neutral zinc(II) and copper(II) complexes. TD-DFT calculated spectra were optimized with respect to the experimental electronic absorption spectra by use of a Matlab script. Direct comparison of the performance of each XC functional was achieved both qualitatively and quantitatively by comparison of optimized half-band widths, root-mean-squared errors (RMSE), energy scaling factors (epsilon(SF)), and overall quality-of-fit (Q(F)) parameters. Hybrid DFT methods were found to outperform all pure DFT functionals with B1LYP, B97-2, B97-1, X3LYP, and B98 functionals providing the highest quantitative and qualitative accuracy in both restricted and unrestricted systems. Of the functionals tested, B1LYP gave the most accurate results with both average RMSE and overall Q(F) 0.990) for the copper complexes. The XC functional performance in spin-restricted TD-DFT calculations on the zinc complexes was found to be slightly worse. PBE1PBE, mPW1PW91 and B1LYP gave the most accurate results with typical RMSE and Q(F) values between 5.3 and 7.3%, and epsilon(SF) around 0.930. These studies illustrate the power of modern TD-DFT calculations for exploring excited state transitions of metal complexes. 2009 Wiley Periodicals, Inc.

  16. Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation.

    Science.gov (United States)

    Li, Zhendong; Liu, Wenjian

    2011-11-21

    The recently proposed spin-adapted time-dependent density functional theory (S-TD-DFT) [Z. Li and W. Liu, J. Chem. Phys. 133, 064106 (2010)] resolves the spin-contamination problem in describing singly excited states of high spin open-shell systems. It is an extension of the standard restricted open-shell Kohn-Sham-based TD-DFT which can only access those excited states due to singlet-coupled single excitations. It is also far superior over the unrestricted Kohn-Sham-based TD-DFT (U-TD-DFT) which suffers from severe spin contamination for those excited states due to triplet-coupled single excitations. Nonetheless, the accuracy of S-TD-DFT for high spin open-shell systems is still inferior to TD-DFT for well-behaved closed-shell systems. The reason can be traced back to the violation of the spin degeneracy conditions (SDC) by approximate exchange-correlation (XC) functionals. Noticing that spin-adapted random phase approximation (S-RPA) can indeed maintain the SDC by virtue of the Wigner-Eckart theorem, a hybrid ansatz combining the good of S-TD-DFT and S-RPA can immediately be envisaged. The resulting formalism, dubbed as X-TD-DFT, is free of spin contamination and can also be viewed as a S-RPA correction to the XC kernel of U-TD-DFT. Compared with S-TD-DFT, X-TD-DFT leads to much improved results for the low-lying excited states of, e.g., N(2)(+), yet with much reduced computational cost. Therefore, X-TD-DFT can be recommended for routine calculations of excited states of high spin open-shell systems.

  17. 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.

  18. Time Dependent Quantum Mechanics

    OpenAIRE

    Morrison, Peter G.

    2012-01-01

    We present a systematic method for dealing with time dependent quantum dynamics, based on the quantum brachistochrone and matrix mechanics. We derive the explicit time dependence of the Hamiltonian operator for a number of constrained finite systems from this formalism. Once this has been achieved we go on to calculate the wavevector as a function of time, in order to demonstrate the use of matrix methods with respect to several concrete examples. Interesting results are derived for elliptic ...

  19. 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.

  20. Single determinantal reaction theory as a Schroedinger analog: the time-dependent S-matrix Hartree-Fock method

    International Nuclear Information System (INIS)

    Griffin, J.J.; Lichtner, P.C.; Dworzecka, M.; Kan, K.K.

    1979-01-01

    It is suggested that the TDHF method be viewed, not as an approximation to but as a model of the exact Schroedinger system; that is, as a gedanken many-body experiment whose analysis with digital computers provides data worthy in itself of theoretical study. From such a viewpoint attention is focused on the structural analogies of the TDHF system with the exact theory rather than upon its quantitative equivalence, and the TDHF many-body system is studied as a challenge of its own which, although much simpler than the realistic problem, may still offer complexity enough to educate theorists in the present state of knowledge. In this spirit, the TDHF description of continuum reactions can be restructured from an initial-value problem into a form analogous to the S-matrix version of the Schroedinger theory. The resulting TD-S-HF theory involves only self-consistent single determinantal solutions of the TDHF equations and invokes time averaging to obtain a consistent interpretation of the TDHF analogs of quantities which are constant in the exact theory, such as the S-matrix and the asymptotic reaction channel characteristics. Periodic solutions then play the role of stationary eigenstates in the construction of suitable asymptotic reaction channels. If these periodic channel states occur only at discrete energies, then the resulting channels are mutually orthogonal (on the time average) and the theory exhibits a structure fully analogous to the exact theory. In certain special cases where the periodic solutions are known to occur as an energy continuum, the requirement that the periodicity of the channel solutions be gauge invariant provides a natural requantization condition which (suggestively) turns out to be identical with the Bohr-Sommerfeld quantization rule. 11 references

  1. 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...

  2. Electrons as probes of dynamics in molecules and clusters: A contribution from Time Dependent Density Functional Theory

    International Nuclear Information System (INIS)

    Wopperer, P.; Dinh, P.M.; Reinhard, P.-G.; Suraud, E.

    2015-01-01

    There are various ways to analyze the dynamical response of clusters and molecules to electromagnetic perturbations. Particularly rich information can be obtained from measuring the properties of electrons emitted in the course of the excitation dynamics. Such an analysis of electron signals covers observables such as total ionization, Photo-Electron Spectra (PES), Photoelectron Angular Distributions (PAD), and ideally combined PES/PAD. It has a long history in molecular physics and was increasingly used in cluster physics as well. Recent progress in the design of new light sources (high intensity, high frequency, ultra short pulses) opens new possibilities for measurements and thus has renewed the interest on these observables, especially for the analysis of various dynamical scenarios, well beyond a simple access to electronic density of states. This, in turn, has motivated many theoretical investigations of the dynamics of electronic emission for molecules and clusters up to such a complex and interesting system as C 60 . A theoretical tool of choice is here Time-Dependent Density Functional Theory (TDDFT) propagated in real time and on a spatial grid, and augmented by a Self-Interaction Correction (SIC). This provides a pertinent, robust, and efficient description of electronic emission including the detailed pattern of PES and PAD. A direct comparison between experiments and well founded elaborate microscopic theories is thus readily possible, at variance with more demanding observables such as for example fragmentation or dissociation cross sections. The purpose of this paper is to describe the theoretical tools developed on the basis of real-time and real-space TDDFT and to address in a realistic manner the analysis of electronic emission following irradiation of clusters and molecules by various laser pulses. After a general introduction, we shall present in a second part the available experimental results motivating such studies, starting from the simplest

  3. 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.

  4. Reconstructing time-dependent dynamics

    OpenAIRE

    Clemson, Philip; Lancaster, Gemma; Stefanovska, Aneta

    2016-01-01

    The usefulness of the information extracted from biomedical data relies heavily on the underlying theory of the methods used in its extraction. The assumptions of stationarity and autonomicity traditionally applied to dynamical systems break down when considering living systems, due to their inherent time-variability. Living systems are thermodynamically open, and thus constantly interacting with their environment. This results in highly nonlinear, time-dependent dynamics. The aim of signal a...

  5. Formation of Bonded Exciplex in the Excited States of Dicyanoanthracene-Pyridine System : Time Dependent Density Functional Theory Study

    NARCIS (Netherlands)

    Setiawan, D.; Sethio, D.; Martoprawiro, M.A.; Filatov, M.; Gaol, FL; Nguyen, QV

    2012-01-01

    Strong quenching of fluorescence was recently observed in pyridine solutions of 9,10-dicyanoanthracene chromophore. It was hypothesized that quenching may be attributed to the formation of bound charge transfer complexes in the excited states of the molecules. In this work, using time-dependent

  6. 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.

  7. Sequential Power-Dependence Theory

    NARCIS (Netherlands)

    Buskens, Vincent; Rijt, Arnout van de

    2008-01-01

    Existing methods for predicting resource divisions in laboratory exchange networks do not take into account the sequential nature of the experimental setting. We extend network exchange theory by considering sequential exchange. We prove that Sequential Power-Dependence Theory—unlike

  8. Particle currents in a space-time dependent and CP-violating Higgs background: a field theory approach

    International Nuclear Information System (INIS)

    Comelli, D.; Riotto, A.

    1995-06-01

    Motivated by cosmological applications like electroweak baryogenesis, we develop a field theoretic approach to the computation of particle currents on a space-time dependent and CP-violating Higgs background. We consider the Standard Model model with two Higgs doublets and CP violation in the scalar sector, and compute both fermionic and Higgs currents by means of an expansion in the background fields. We discuss the gauge dependence of the results and the renormalization of the current operators, showing that in the limit of local equilibrium, no extra renormalization conditions are needed in order to specify the system completely. (orig.)

  9. A Theory of Service Dependency

    Directory of Open Access Journals (Sweden)

    Mats Neovius

    2016-06-01

    Full Text Available Service composition has become commonplace nowadays, in large part due to the increased complexity of software and supporting networks. Composition can be of many types, for instance sequential, prioritising, non-deterministic. However, a fundamental feature of the services to be composed consists in their dependencies with respect to each other. In this paper we propose a theory of service dependency, modelled around a dependency operator in the Action Systems formalism. We analyze its properties, composition behaviour, and refinement conditions with accompanying examples.

  10. PACER: a Monte Carlo time-dependent spectrum program for generating few-group diffusion-theory cross sections

    International Nuclear Information System (INIS)

    Candelore, N.R.; Kerrick, W.E.; Johnson, E.G.; Gast, R.C.; Dei, D.E.; Fields, D.L.

    1982-09-01

    The PACER Monte Carlo program for the CDC-7600 performs fixed source or eigenvalue calculations of spatially dependent neutron spectra in rod-lattice geometries. The neutron flux solution is used to produce few group, flux-weighted cross sections spatially averaged over edit regions. In general, PACER provides environmentally dependent flux-weighted few group microscopic cross sections which can be made time (depletion) dependent. These cross sections can be written in a standard POX output file format. To minimize computer storage requirements, PACER allows separate spectrum and edit options. PACER also calculates an explicit (n, 2n) cross section. The PACER geometry allows multiple rod arrays with axial detail. This report provides details of the neutron kinematics and the input required

  11. Density dependent hadron field theory

    International Nuclear Information System (INIS)

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

    1995-01-01

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

  12. Laser-induced electron dynamics including photoionization: A heuristic model within time-dependent configuration interaction theory.

    Science.gov (United States)

    Klinkusch, Stefan; Saalfrank, Peter; Klamroth, Tillmann

    2009-09-21

    We report simulations of laser-pulse driven many-electron dynamics by means of a simple, heuristic extension of the time-dependent configuration interaction singles (TD-CIS) approach. The extension allows for the treatment of ionizing states as nonstationary states with a finite, energy-dependent lifetime to account for above-threshold ionization losses in laser-driven many-electron dynamics. The extended TD-CIS method is applied to the following specific examples: (i) state-to-state transitions in the LiCN molecule which correspond to intramolecular charge transfer, (ii) creation of electronic wave packets in LiCN including wave packet analysis by pump-probe spectroscopy, and, finally, (iii) the effect of ionization on the dynamic polarizability of H(2) when calculated nonperturbatively by TD-CIS.

  13. Anisotropic string cosmological model in Brans–Dicke theory of gravitation with time-dependent deceleration parameter

    Energy Technology Data Exchange (ETDEWEB)

    Maurya, D. Ch., E-mail: dcmaurya563@gmail.com; Zia, R., E-mail: rashidzya@gmail.com; Pradhan, A., E-mail: pradhan.anirudh@gmail.com [GLA University, Department of Mathematics, Institute of Applied Sciences and Humanities (India)

    2016-10-15

    We discuss a spatially homogeneous and anisotropic string cosmological models in the Brans–Dicke theory of gravitation. For a spatially homogeneous metric, it is assumed that the expansion scalar θ is proportional to the shear scalar σ. This condition leads to A = kB{sup m}, where k and m are constants. With these assumptions and also assuming a variable scale factor a = a(t), we find solutions of the Brans–Dicke field equations. Various phenomena like the Big Bang, expanding universe, and shift from anisotropy to isotropy are observed in the model. It can also be seen that in early stage of the evolution of the universe, strings dominate over particles, whereas the universe is dominated by massive strings at the late time. Some physical and geometrical behaviors of the models are also discussed and observed to be in good agreement with the recent observations of SNe la supernovae.

  14. Time dependent accessibility

    OpenAIRE

    Kaza, Nikhil

    2015-01-01

    Many place based accessibility studies ignore the time component. Relying on theoretical frameworks that treat distance between two fixed points as constant, these methods ignore the diurnal and seasonal changes in accessibility. Network distances between two nodes are dependent on the network structure and weight distribution on the edges. These weights can change quite frequently and the network structure itself is subject to modification because of availability and unavailability of links ...

  15. 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.

  16. TIMEX, 1-D Time-Dependent Multigroup Transport Theory with Delayed Neutron, Planar Cylindrical and Spherical Geometry

    International Nuclear Information System (INIS)

    Hill, T. R.; Reed, W. H.

    1980-01-01

    1 - Description of problem or function: TIMEX solves the time- dependent, one-dimensional multigroup transport equation with delayed neutrons in plane, cylindrical, spherical, and two-angle plane geometries. Both regular and adjoint, inhomogeneous and homogeneous problems subject to vacuum, reflective, periodic, white, albedo or inhomogeneous boundary flux conditions are solved. General anisotropic scattering is allowed and anisotropic inhomogeneous sources are permitted. 2 - Method of solution: The discrete ordinates approximation for the angular variable is used with the diamond (central) difference approximation for the angular extrapolation in curved geometries. A linear discontinuous finite element representation for the angular flux in each spatial mesh cell is used. Negative fluxes are eliminated by a local set-to-zero and correct algorithm. The time variable is differenced by an explicit technique that is unconditionally stable so that arbitrarily large time-steps can be taken. Two acceleration methods, exponential extrapolation and re-balance, are utilized to improve the accuracy of the time differencing scheme. 3 - Restrictions on the complexity of the problem: Variable dimensioning is used so that any combination of problem parameters leading to a container array less than MAXCOR can be accommodated. In addition, the CDC version permits the use of extended core storage less than MAXECS

  17. Dependence logic theory and applications

    CERN Document Server

    Kontinen, Juha; Väänänen, Jouko; Vollmer, Heribert

    2016-01-01

    In this volume, different aspects of logics for dependence and independence are discussed, including both the logical and computational aspects of dependence logic, and also applications in a number of areas, such as statistics, social choice theory, databases, and computer security. The contributing authors represent leading experts in this relatively new field, each of whom was invited to write a chapter based on talks given at seminars held at the Schloss Dagstuhl Leibniz Center for Informatics in Wadern, Germany (in February 2013 and June 2015) and an Academy Colloquium at the Royal Netherlands Academy of Arts and Sciences (March 2014). Altogether, these chapters provide the most up-to-date look at this developing and highly interdisciplinary field and will be of interest to a broad group of logicians, mathematicians, statisticians, philosophers, and scientists. Topics covered include a comprehensive survey of many propositional, modal, and first-order variants of dependence logic; new results concerning ...

  18. Time-dependent configurations in the perturbative formalism of string theory; Configurations dependantes du temps dans le formalisme perturbatif de la theorie des cordes

    Energy Technology Data Exchange (ETDEWEB)

    Durin, B

    2006-01-15

    In this thesis three time-dependent configurations are studied in the formalism of first-quantized string. These configurations are interesting because perturbative computation of correlation functions is possible and thus is a tool to understand the interplay between the time-dependent geometry and the quantified string. In a first chapter, we explain the reasons for studying these configurations. Then in the second chapter we describe the perturbative formalism and explain how to solve technical problem we encountered. The third chapter is devoted to the physical description of the phenomena involved in these configurations, to the specific computations we made and to the insights we gained. Eventually, we conclude and give some perspectives. (author)

  19. 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 .

  20. Time dependent drift Hamiltonian

    International Nuclear Information System (INIS)

    Boozer, A.H.

    1982-04-01

    The motion of individual charged particles in a given magnetic and an electric fields is discussed. An idea of a guiding center distribution function f is introduced. The guiding center distribution function is connected to the asymptotic Hamiltonian through the drift kinetic equation. The general non-stochastic magnetic field can be written in a contravariant and a covariant forms. The drift Hamiltonian is proposed, and the canonical gyroradius is presented. The proposed drift Hamiltonian agrees with Alfven's drift velocity to lowest non-vanishing order in the gyroradius. The relation between the exact, time dependent equations of motion and the guiding center equation is clarified by a Lagrangian analysis. The deduced Lagrangian represents the drift motion. (Kato, T.)

  1. Putting atomic diffusion theory of magnetic ApBp stars to the test: evaluation of the predictions of time-dependent diffusion models

    Science.gov (United States)

    Kochukhov, O.; Ryabchikova, T. A.

    2018-02-01

    A series of recent theoretical atomic diffusion studies has address the challenging problem of predicting inhomogeneous vertical and horizontal chemical element distributions in the atmospheres of magnetic ApBp stars. Here we critically assess the most sophisticated of such diffusion models - based on a time-dependent treatment of the atomic diffusion in a magnetized stellar atmosphere - by direct comparison with observations as well by testing the widely used surface mapping tools with the spectral line profiles predicted by this theory. We show that the mean abundances of Fe and Cr are grossly underestimated by the time-dependent theoretical diffusion model, with discrepancies reaching a factor of 1000 for Cr. We also demonstrate that Doppler imaging inversion codes, based either on modelling of individual metal lines or line-averaged profiles simulated according to theoretical three-dimensional abundance distribution, are able to reconstruct correct horizontal chemical spot maps despite ignoring the vertical abundance variation. These numerical experiments justify a direct comparison of the empirical two-dimensional Doppler maps with theoretical diffusion calculations. This comparison is generally unfavourable for the current diffusion theory, as very few chemical elements are observed to form overabundance rings in the horizontal field regions as predicted by the theory and there are numerous examples of element accumulations in the vicinity of radial field zones, which cannot be explained by diffusion calculations.

  2. Application of time-dependent current-density-functional theory to nonlocal exchange-correlation effects in polymers

    NARCIS (Netherlands)

    van Faassen, M; de Boeij, PL; van Leeuwen, R; Berger, JA; Snijders, JG

    2003-01-01

    We provide a successful approach towards the solution of the longstanding problem of the large overestimation of the static polarizability of conjugated oligomers obtained using the local density approximation within density-functional theory. The local approximation is unable to describe the highly

  3. 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.

  4. Selfsimilar time dependent shock structures

    International Nuclear Information System (INIS)

    Beck, R.; Drury, L.O.

    1985-01-01

    Diffusive shock acceleration as an astrophysical mechanism for accelerating charged particles has the advantage of being highly efficient. This means however that the theory is of necessity nonlinear; the reaction of the accelerated particles on the shock structure and the acceleration process must be self-consistently included in any attempt to develop a complete theory of diffusive shock acceleration. Considerable effort has been invested in attempting, at least partially, to do this and it has become clear that in general either the maximum particle energy must be restricted by introducing additional loss processes into the problem or the acceleration must be treated as a time dependent problem (Drury, 1984). It is concluded that stationary modified shock structures can only exist for strong shocks if additional loss processes limit the maximum energy a particle can attain. This is certainly possible and if it occurs the energy loss from the shock will lead to much greater shock compressions. It is however equally possible that no such processes exist and we must then ask what sort of nonstationary shock structure develops. The same argument which excludes stationary structures also rules out periodic solutions and indeed any solution where the width of the shock remains bounded. It follows that the width of the shock must increase secularly with time and it is natural to examine the possibility of selfsimilar time dependent solutions

  5. Selfsimilar time dependent shock structures

    Science.gov (United States)

    Beck, R.; Drury, L. O.

    1985-01-01

    Diffusive shock acceleration as an astrophysical mechanism for accelerating charged particles has the advantage of being highly efficient. This means however that the theory is of necessity nonlinear; the reaction of the accelerated particles on the shock structure and the acceleration process must be self-consistently included in any attempt to develop a complete theory of diffusive shock acceleration. Considerable effort has been invested in attempting, at least partially, to do this and it has become clear that in general either the maximum particle energy must be restricted by introducing additional loss processes into the problem or the acceleration must be treated as a time dependent problem (Drury, 1984). It is concluded that stationary modified shock structures can only exist for strong shocks if additional loss processes limit the maximum energy a particle can attain. This is certainly possible and if it occurs the energy loss from the shock will lead to much greater shock compressions. It is however equally possible that no such processes exist and we must then ask what sort of nonstationary shock structure develops. The ame argument which excludes stationary structures also rules out periodic solutions and indeed any solution where the width of the shock remains bounded. It follows that the width of the shock must increase secularly with time and it is natural to examine the possibility of selfsimilar time dependent solutions.

  6. 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.

  7. Modification of Time-dependent Schrodinger Equation in Quantum Mechanics by Adding Derivations of Time's Flow (Relative Time) with Respect of the Both Space and Time Based on the ``Substantial Motion'' Theory of Iranian Philosopher; Mulla Sadra

    Science.gov (United States)

    Gholibeigian, Hassan; Gholibeigian, Kazem

    2016-03-01

    In Sadra's theory, the relative time for an atom (body) which is varying continuously becomes momentums of its involved fundamental particles (strings), (time's relativity) [Gholibeigian, APS March Meeting 2015, abstract #V1.023]. Einstein's theory of special relativity might be special form of Sadra's theory. ``The nature has two magnitudes and two elongations, the one is gradual being (wavy-like motion) which belongs to the time and dividable to the former and the next times in mind, and the other is jerky-like motion which belongs to the space and dividable to the former and the next places'' [Asfar, Mulla Sadra, (1571/2-1640)]. Sadra separated the nature of time from nature of space. Therefore we can match these two natures on wave-particle duality. It means that the nature of time might be wavy-like and the nature of space might be jerky-like. So, there are two independent variable sources for particle(s)' flow with respect of its two natures such as potential of flow and relative time which vary with respect of both space and time. Consequently we propose two additional parts to Schrodinger's equation: H⌢ Ψ +tp ∇t' = ih/2 π ∂/∂t Ψ +tp∂/∂t t' , where tp is Planck's time and t' is relative time: t' = f (m , v , t) = t +/- Δt , in which t is time, m is mass and vis speed of particle . AmirKabir University of Technology, Tehran, Iran.

  8. 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.

  9. 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.

  10. Time-dependent theory of Raman scattering for systems with several excited electronic states: Application to a H+3 model system

    International Nuclear Information System (INIS)

    Heather, R.; Metiu, H.

    1989-01-01

    The time-dependent formulation of Raman scattering theory is used to study how nonadiabatic interactions affect the Raman spectrum of a model H + 3 system, which has two excited electronic states. We start with a formula derived by Heller which gives the Raman scattering cross section as the Fourier transform (over time) of a time-dependent overlap integral. The latter is calculated with a method proposed by Fleck, Morris, and Feit, and extended to curve crossing by Alvarellos and Metiu. In performing these calculations we are especially interested in displaying effects typical of systems having more than one upper state. If the incident laser populates two electronic states there are several ways (i.e., excite to state one and emit from state two, excite to state one, and emit from state one, etc.) by which the Raman process can reach a given final state, and this leads to quantum interference. This interference is manifested in the Raman cross section as approximate selection rules controlling which final states can be reached through the Raman process. These selection rules depend on the relative orientation of the transition dipoles that radiatively couple the ground electronic state with the excited electronic states. The magnitude of the nonadiabatic contribution to the Raman emission, e.g., the contribution from absorbing to state one and emitting from state two, can be determined from the polarization dependence of the Raman emission if the transition dipoles have neither parallel nor antiparallel relative orientation

  11. Conventional and acoustic surface plasmons on noble metal surfaces: a time-dependent density functional theory study

    DEFF Research Database (Denmark)

    Yan, Jun; Jacobsen, Karsten W.; Thygesen, Kristian S.

    2012-01-01

    and an orbital-dependent exchange-correlation (xc) potential that improves the position and width of the d bands. The plasmon dispersions calculated with the latter xc potential agree well with electron energy loss spectroscopy (EELS) experiments. For both the CSP and ASP, the same trend of Cu

  12. Dynamic pathways to mediate reactions buried in thermal fluctuations. I. Time-dependent normal form theory for multidimensional Langevin equation.

    Science.gov (United States)

    Kawai, Shinnosuke; Komatsuzaki, Tamiki

    2009-12-14

    We present a novel theory which enables us to explore the mechanism of reaction selectivity and robust functions in complex systems persisting under thermal fluctuation. The theory constructs a nonlinear coordinate transformation so that the equation of motion for the new reaction coordinate is independent of the other nonreactive coordinates in the presence of thermal fluctuation. In this article we suppose that reacting systems subject to thermal noise are described by a multidimensional Langevin equation without a priori assumption for the form of potential. The reaction coordinate is composed not only of all the coordinates and velocities associated with the system (solute) but also of the random force exerted by the environment (solvent) with friction constants. The sign of the reaction coordinate at any instantaneous moment in the region of a saddle determines the fate of the reaction, i.e., whether the reaction will proceed through to the products or go back to the reactants. By assuming the statistical properties of the random force, one can know a priori a well-defined boundary of the reaction which separates the full position-velocity space in the saddle region into mainly reactive and mainly nonreactive regions even under thermal fluctuation. The analytical expression of the reaction coordinate provides the firm foundation on the mechanism of how and why reaction proceeds in thermal fluctuating environments.

  13. 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.

  14. Asymptotic theory of weakly dependent random processes

    CERN Document Server

    Rio, Emmanuel

    2017-01-01

    Presenting tools to aid understanding of asymptotic theory and weakly dependent processes, this book is devoted to inequalities and limit theorems for sequences of random variables that are strongly mixing in the sense of Rosenblatt, or absolutely regular. The first chapter introduces covariance inequalities under strong mixing or absolute regularity. These covariance inequalities are applied in Chapters 2, 3 and 4 to moment inequalities, rates of convergence in the strong law, and central limit theorems. Chapter 5 concerns coupling. In Chapter 6 new deviation inequalities and new moment inequalities for partial sums via the coupling lemmas of Chapter 5 are derived and applied to the bounded law of the iterated logarithm. Chapters 7 and 8 deal with the theory of empirical processes under weak dependence. Lastly, Chapter 9 describes links between ergodicity, return times and rates of mixing in the case of irreducible Markov chains. Each chapter ends with a set of exercises. The book is an updated and extended ...

  15. 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.

  16. 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.

  17. Influence of Exchange-Correlation Functional in the Calculations of Vertical Excitation Energies of Halogenated Copper Phthalocyanines using Time-Dependent Density Functional Theory (TD-DFT)

    International Nuclear Information System (INIS)

    Lee, Sang Uck

    2013-01-01

    The accurate prediction of vertical excitation energies is very important for the development of new materials in the dye and pigment industry. A time-dependent density functional theory (TD-DFT) approach coupled with 22 different exchange-correlation functionals was used for the prediction of vertical excitation energies in the halogenated copper phthalocyanine molecules in order to find the most appropriate functional and to determine the accuracy of the prediction of the absorption wavelength and observed spectral shifts. Among the tested functional, B3LYP functional provides much more accurate vertical excitation energies and UV-vis spectra. Our results clearly provide a benchmark calibration of the TD-DFT method for phthalocyanine based dyes and pigments used in industry

  18. 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.

  19. 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.

  20. Electron dynamics and optical properties modulation of monolayer MoS{sub 2} by femtosecond laser pulse: a simulation using time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Su, Xiaoxing; Jiang, Lan [Beijing Institute of Technology, Laser Micro/Nano Fabrication Laboratory, School of Mechanical Engineering, Beijing (China); Wang, Feng [Beijing Institute of Technology, School of Physics, Beijing (China); Su, Gaoshi [Beijing Institute of Technology, School of Mechatronical Engineering, Beijing (China); Qu, Liangti [Beijing Institute of Technology, Key Laboratory of Cluster Science, Ministry of Education, School of Chemistry, Beijing (China); Lu, Yongfeng [University of Nebraska-Lincoln, Department of Electrical Engineering, Lincoln, NE (United States)

    2017-07-15

    In this study, we adopted time-dependent density functional theory to investigate the optical properties of monolayer MoS{sub 2} and the effect of intense few-cycle femtosecond laser pulses on these properties. The electron dynamics of monolayer MoS{sub 2} under few-cycle and multi-cycle laser irradiation were described. The polarization direction of the laser had a marked effect on the energy absorption and electronic excitation of monolayer MoS{sub 2} because of anisotropy. Change in the polarization direction of few-cycle pulse changed the absorbed energy by a factor over 4000. Few-cycle pulse showed a higher sensitivity to the electronic property of material than multi-cycle pulse. The modulation of the dielectric properties of the material was observed on the femtosecond time scale. The negative divergence appeared in the real part of the function at low frequencies and photoinduced blue shift occurred due to Burstein-Moss effect. The irradiation of femtosecond laser caused the dielectric response within the infrared region and introduced anisotropy to the in-plane optical properties. Laser-based engineering of optical properties through controlling transient electron dynamics expands the functionality of MoS{sub 2} and has potential applications in direction-dependent optoelectronic devices. (orig.)

  1. 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.

  2. Time independent mean-field theory

    International Nuclear Information System (INIS)

    Negele, J.W.

    1980-02-01

    The physical and theoretical motivations for the time-dependent mean-field theory are presented, and the successes and limitations of the time-dependent Hartree-Fock initial-vaue problem are reviewed. New theoretical developments are described in the treatment of two-body correlations and the formulation of a quantum mean-field theory of large-amplitude collective motion and tunneling decay. Finally, the mean-field theory is used to obtain new insights into the phenomenon of pion condensation in finite nuclei. 18 figures

  3. 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

  4. Time Breath of Psychological Theories

    DEFF Research Database (Denmark)

    Tateo, Luca; Valsiner, Jaan

    2015-01-01

    Psychology as a self-aspiring, ambitious, developmental science faces the crucial limit of time—both theoretically and practically. The issue of time in constructing psychology’s theories is a major unresolved metatheoretical task. This raises several questions about generalization of knowledge...... of time—or fail to do that? How can they generalize with respect to time? The different conceptions of time often remain implicit, while shaping the concepts used in understanding psychological processes. Any preconception about time in human development will foster the generalizability of theory, as well......: which is the time length of breath of psychological theories? Which is the temporal dimension of psychological processes? In this article we discuss the role of different axiomatic assumptions about time in the construction of psychological theories. How could different theories include a concept...

  5. Introduction to time reversal theory

    International Nuclear Information System (INIS)

    Henley, E.M.

    1987-01-01

    Theory and reaction mechanisms relevant to time reversal invariance are reviewed. Consequences of time reversal invariance are presented under the headings of CP tests, electromagnetic moments, weak emissions or absorptions, and scattering reactions. 8 refs., 4 figs

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

    Science.gov (United States)

    Landau, Arie

    2013-07-07

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

  7. 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.

  8. 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.

  9. Simulation of Near-Edge X-ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory.

    Science.gov (United States)

    Nascimento, Daniel R; DePrince, A Eugene

    2017-07-06

    An explicitly time-dependent (TD) approach to equation-of-motion (EOM) coupled-cluster theory with single and double excitations (CCSD) is implemented for simulating near-edge X-ray absorption fine structure in molecular systems. The TD-EOM-CCSD absorption line shape function is given by the Fourier transform of the CCSD dipole autocorrelation function. We represent this transform by its Padé approximant, which provides converged spectra in much shorter simulation times than are required by the Fourier form. The result is a powerful framework for the blackbox simulation of broadband absorption spectra. K-edge X-ray absorption spectra for carbon, nitrogen, and oxygen in several small molecules are obtained from the real part of the absorption line shape function and are compared with experiment. The computed and experimentally obtained spectra are in good agreement; the mean unsigned error in the predicted peak positions is only 1.2 eV. We also explore the spectral signatures of protonation in these molecules.

  10. Scheduling with time-dependent execution times

    NARCIS (Netherlands)

    Woeginger, G.J.

    1995-01-01

    We consider systems of tasks where the task execution times are time-dependent and where all tasks have some common deadline. We describe how to compute in polynomial time a schedule that minimizes the number of late tasks. This answers a question raised in a recent paper by Ho, Leung and Wei.

  11. Time-dependent friction and solvation time correlation function

    International Nuclear Information System (INIS)

    Samanta, Alok; Ali, Sk Musharaf; Ghosh, Swapan K

    2005-01-01

    We have derived a new relation between the time-dependent friction and solvation time correlation function (STCF) for non-polar fluids. The friction values calculated using this relation and simulation results on STCF for a Lennard-Jones fluid are shown to have excellent agreement with the same obtained through mode-coupling theory. Also derived is a relation between the time-dependent dielectric friction and STCF for polar fluids. Routes are thus provided to obtain the time-dependent friction (non-polar as well as dielectric) from an experimentally measured quantity like STCF, even if the interparticle interaction potential is not known

  12. Regarding the use and misuse of retinal protonated Schiff base photochemistry as a test case for time-dependent density-functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Valsson, Omar [Department of Chemistry and Applied Biosciences, ETH Zurich and Facoltà di Informatica, Instituto di Scienze Computationali, Università della Svizzera italiana, Via Giuseppe Buffi 13, CH-6900 Lugano (Switzerland); Filippi, Claudia, E-mail: c.filippi@utwente.nl [MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands); Casida, Mark E., E-mail: mark.casida@ujf-grenoble.fr [Laboratoire de Chimie Théorique, Département de Chimie Moléculaire (DCM), Institut de Chimie Moléculaire de Grenoble (ICMG), Université Joseph Fourier, Grenoble I, F-3801 Grenoble (France)

    2015-04-14

    The excited-state relaxation of retinal protonated Schiff bases (PSBs) is an important test case for biological applications of time-dependent (TD) density-functional theory (DFT). While well-known shortcomings of approximate TD-DFT might seem discouraging for application to PSB relaxation, progress continues to be made in the development of new functionals and of criteria allowing problematic excitations to be identified within the framework of TD-DFT itself. Furthermore, experimental and theoretical ab initio advances have recently lead to a revised understanding of retinal PSB photochemistry, calling for a reappraisal of the performance of TD-DFT in describing this prototypical photoactive system. Here, we re-investigate the performance of functionals in (TD-)DFT calculations in light of these new benchmark results, which we extend to larger PSB models. We focus on the ability of the functionals to describe primarily the early skeletal relaxation of the chromophore and investigate how far along the out-of-plane pathways these functionals are able to describe the subsequent rotation around formal single and double bonds. Conventional global hybrid and range-separated hybrid functionals are investigated as the presence of Hartree-Fock exchange reduces problems with charge-transfer excitations as determined by the Peach-Benfield-Helgaker-Tozer Λ criterion and by comparison with multi-reference perturbation theory results. While we confirm that most functionals cannot render the complex photobehavior of the retinal PSB, do we also observe that LC-BLYP gives the best description of the initial part of the photoreaction.

  13. Noisy time-dependent spectra

    International Nuclear Information System (INIS)

    Shore, B.W.; Eberly, J.H.

    1983-01-01

    The definition of a time-dependent spectrum registered by an idealized spectrometer responding to a time-varying electromagnetic field as proposed by Eberly and Wodkiewicz and subsequently applied to the spectrum of laser-induced fluorescence by Eberly, Kunasz, and Wodkiewicz is here extended to allow a stochastically fluctuating (interruption model) environment: we provide an algorithm for numerical determination of the time-dependent fluorescence spectrum of an atom subject to excitation by an intense noisy laser and interruptive relaxation

  14. 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.

  15. Nonlinear system theory: another look at dependence.

    Science.gov (United States)

    Wu, Wei Biao

    2005-10-04

    Based on the nonlinear system theory, we introduce previously undescribed dependence measures for stationary causal processes. Our physical and predictive dependence measures quantify the degree of dependence of outputs on inputs in physical systems. The proposed dependence measures provide a natural framework for a limit theory for stationary processes. In particular, under conditions with quite simple forms, we present limit theorems for partial sums, empirical processes, and kernel density estimates. The conditions are mild and easily verifiable because they are directly related to the data-generating mechanisms.

  16. Denotational semantics for guarded dependent type theory

    DEFF Research Database (Denmark)

    Bizjak, Aleš; Møgelberg, Rasmus Ejlers

    2018-01-01

    We present a new model of Guarded Dependent Type Theory (GDTT), a type theory with guarded recursion and multiple clocks in which one can program with, and reason about coinductive types. Productivity of recursively defined coinductive programs and proofs is encoded in types using guarded recursion......, crucial for programming with coinductive types, types must be interpreted as presheaves orthogonal to the object of clocks. In the case of dependent types, this translates to a unique lifting condition similar to the one found in homotopy theoretic models of type theory. Since the universes defined...... by inclusions of clock variable contexts commute on the nose with type operations on the universes....

  17. 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

  18. 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.

  19. Carbon K-edge X-ray absorption spectroscopy and time-dependent density functional theory examination of metal-carbon bonding in metallocene dichlorides.

    Science.gov (United States)

    Minasian, Stefan G; Keith, Jason M; Batista, Enrique R; Boland, Kevin S; Kozimor, Stosh A; Martin, Richard L; Shuh, David K; Tyliszczak, Tolek; Vernon, Louis J

    2013-10-02

    Metal-carbon covalence in (C5H5)2MCl2 (M = Ti, Zr, Hf) has been evaluated using carbon K-edge X-ray absorption spectroscopy (XAS) as well as ground-state and time-dependent hybrid density functional theory (DFT and TDDFT). Differences in orbital mixing were determined experimentally using transmission XAS of thin crystalline material with a scanning transmission X-ray microscope (STXM). Moving down the periodic table (Ti to Hf) has a marked effect on the experimental transition intensities associated with the low-lying antibonding 1a1* and 1b2* orbitals. The peak intensities, which are directly related to the M-(C5H5) orbital mixing coefficients, increase from 0.08(1) and 0.26(3) for (C5H5)2TiCl2 to 0.31(3) and 0.75(8) for (C5H5)2ZrCl2, and finally to 0.54(5) and 0.83(8) for (C5H5)2HfCl2. The experimental trend toward increased peak intensity for transitions associated with 1a1* and 1b2* orbitals agrees with the calculated TDDFT oscillator strengths [0.10 and 0.21, (C5H5)2TiCl2; 0.21 and 0.73, (C5H5)2ZrCl2; 0.35 and 0.69, (C5H5)2HfCl2] and with the amount of C 2p character obtained from the Mulliken populations for the antibonding 1a1* and 1b2* orbitals [8.2 and 23.4%, (C5H5)2TiCl2; 15.3 and 39.7%, (C5H5)2ZrCl2; 20.1 and 50.9%, (C5H5)2HfCl2]. The excellent agreement between experiment, theory, and recent Cl K-edge XAS and DFT measurements shows that C 2p orbital mixing is enhanced for the diffuse Hf (5d) and Zr (4d) atomic orbitals in relation to the more localized Ti (3d) orbitals. These results provide insight into how changes in M-Cl orbital mixing within the metallocene wedge are correlated with periodic trends in covalent bonding between the metal and the cyclopentadienide ancillary ligands.

  20. Models for dependent time series

    CERN Document Server

    Tunnicliffe Wilson, Granville; Haywood, John

    2015-01-01

    Models for Dependent Time Series addresses the issues that arise and the methodology that can be applied when the dependence between time series is described and modeled. Whether you work in the economic, physical, or life sciences, the book shows you how to draw meaningful, applicable, and statistically valid conclusions from multivariate (or vector) time series data.The first four chapters discuss the two main pillars of the subject that have been developed over the last 60 years: vector autoregressive modeling and multivariate spectral analysis. These chapters provide the foundational mater

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-11-28

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

  2. Simulating Ru L3-edge X-ray absorption spectroscopy with time-dependent density functional theory: model complexes and electron localization in mixed-valence metal dimers.

    Science.gov (United States)

    Van Kuiken, Benjamin E; Valiev, Marat; Daifuku, Stephanie L; Bannan, Caitlin; Strader, Matthew L; Cho, Hana; Huse, Nils; Schoenlein, Robert W; Govind, Niranjan; Khalil, Munira

    2013-05-30

    Ruthenium L3-edge X-ray absorption (XA) spectroscopy probes unoccupied 4d orbitals of the metal atom and is increasingly being used to investigate the local electronic structure in ground and excited electronic states of Ru complexes. The simultaneous development of computational tools for simulating Ru L3-edge spectra is crucial for interpreting the spectral features at a molecular level. This study demonstrates that time-dependent density functional theory (TDDFT) is a viable and predictive tool for simulating ruthenium L3-edge XA spectroscopy. We systematically investigate the effects of exchange correlation functional and implicit and explicit solvent interactions on a series of Ru(II) and Ru(III) complexes in their ground and electronic excited states. The TDDFT simulations reproduce all of the experimentally observed features in Ru L3-edge XA spectra within the experimental resolution (0.4 eV). Our simulations identify ligand-specific charge transfer features in complicated Ru L3-edge spectra of [Ru(CN)6](4-) and Ru(II) polypyridyl complexes illustrating the advantage of using TDDFT in complex systems. We conclude that the B3LYP functional most accurately predicts the transition energies of charge transfer features in these systems. We use our TDDFT approach to simulate experimental Ru L3-edge XA spectra of transition metal mixed-valence dimers of the form [(NC)5M(II)-CN-Ru(III)(NH3)5](-) (where M = Fe or Ru) dissolved in water. Our study determines the spectral signatures of electron delocalization in Ru L3-edge XA spectra. We find that the inclusion of explicit solvent molecules is necessary for reproducing the spectral features and the experimentally determined valencies in these mixed-valence complexes. This study validates the use of TDDFT for simulating Ru 2p excitations using popular quantum chemistry codes and providing a powerful interpretive tool for equilibrium and ultrafast Ru L3-edge XA spectroscopy.

  3. Actinide collisions for QED and superheavy elements with the time-dependent Hartree-Fock theory and the Balian-Vénéroni variational principle

    Directory of Open Access Journals (Sweden)

    Kedziora David J.

    2011-10-01

    Full Text Available Collisions of actinide nuclei form, during very short times of few zs (10−21 s, the heaviest ensembles of interacting nucleons available on Earth. Such collisions are used to produce super-strong electric fields by the huge number of interacting protons to test spontaneous positron-electron pair emission (vacuum decay predicted by the quantum electrodynamics (QED theory. Multi-nucleon transfer in actinide collisions could also be used as an alternative way to fusion in order to produce neutron-rich heavy and superheavy elements thanks to inverse quasifission mechanisms. Actinide collisions are studied in a dynamical quantum microscopic approach. The three-dimensional time-dependent Hartree-Fock (TDHF code tdhf3d is used with a full Skyrme energy density functional to investigate the time evolution of expectation values of one-body operators, such as fragment position and particle number. This code is also used to compute the dispersion of the particle numbers (e.g., widths of fragment mass and charge distributions from TDHF transfer probabilities, on the one hand, and using the BalianVeneroni variational principle, on the other hand. A first application to test QED is discussed. Collision times in 238U+238U are computed to determine the optimum energy for the observation of the vacuum decay. It is shown that the initial orientation strongly affects the collision times and reaction mechanism. The highest collision times predicted by TDHF in this reaction are of the order of ~ 4 zs at a center of mass energy of 1200 MeV. According to modern calculations based on the Dirac equation, the collision times at Ecm > 1 GeV are sufficient to allow spontaneous electron-positron pair emission from QED vacuum decay, in case of bare uranium ion collision. A second application of actinide collisions to produce neutron-rich transfermiums is discussed. A new inverse quasifission mechanism associated to a specific orientation of the nuclei is proposed to

  4. Guarded dependent type theory with coinductive types

    DEFF Research Database (Denmark)

    Bizjak, Aleš; Grathwohl, Hans Bugge; Clouston, Ranald

    2016-01-01

    We present guarded dependent type theory, gDTT, an extensional dependent type theory with a later' modality and clock quantifiers for programming and proving with guarded recursive and coinductive types. The later modality is used to ensure the productivity of recursive definitions in a modular......, type based, way. Clock quantifiers are used for controlled elimination of the later modality and for encoding coinductive types using guarded recursive types. Key to the development of gDTT are novel type and term formers involving what we call delayed substitutions’. These generalise the applicative...... functor rules for the later modality considered in earlier work, and are crucial for programming and proving with dependent types. We show soundness of the type theory with respect to a denotational model....

  5. X-ray Absorption Spectroscopy Combined with Time-Dependent Density Functional Theory Elucidates Differential Substitution Pathways of Au(I) and Au(III) with Zinc Fingers.

    Science.gov (United States)

    Abbehausen, Camilla; de Paiva, Raphael Enoque Ferraz; Bjornsson, Ragnar; Gomes, Saulo Quintana; Du, Zhifeng; Corbi, Pedro Paulo; Lima, Frederico Alves; Farrell, Nicholas

    2018-01-02

    A combination of two elements' (Au, Zn) X-ray absorption spectroscopy (XAS) and time-dependent density functional theory (TD-DFT) allowed the elucidation of differential substitution pathways of Au(I) and Au(III) compounds reacting with biologically relevant zinc fingers (ZnFs). Gold L 3 -edge XAS probed the interaction of gold and the C-terminal Cys 2 HisCys finger of the HIV-1 nucleocapsid protein NCp7, and the Cys 2 His 2 human transcription factor Sp1. The use of model compounds helped assign oxidation states and the identity of the gold-bound ligands. The computational studies accurately reproduced the experimental XAS spectra and allowed the proposition of structural models for the interaction products at early time points. The direct electrophilic attack on the ZnF by the highly thiophilic Au(I) resulted in a linear P-Au-Cys coordination sphere after zinc ejection whereas for the Sp1, loss of PEt 3 results in linear Cys-Au-Cys or Cys-Au-His arrangements. Reactions with Au(III) compounds, on the other hand, showed multiple binding modes. Prompt reaction between [AuCl(dien)] 2+ and [Au(dien)(DMAP)] 3+ with Sp1 showed a partially reduced Au center and a final linear His-Au-His coordination. Differently, in the presence of NCp7, [AuCl(dien)] 2+ readily reduces to Au(I) and changes from square-planar to linear geometry with Cys-Au-His coordination, while [Au(dien)(DMAP)] 3+ initially maintains its Au(III) oxidation state and square-planar geometry and the same first coordination sphere. The latter is the first observation of a "noncovalent" interaction of a Au(III) complex with a zinc finger and confirms early hypotheses that stabilization of Au(III) occurs with N-donor ligands. Modification of the zinc coordination sphere, suggesting full or partial zinc ejection, is observed in all cases, and for [Au(dien)(DMAP)] 3+ this represents a novel mechanism for nucleocapsid inactivation. The combination of XAS and TD-DFT presents the first direct experimental

  6. On perturbation theory for distance dependent statistics.

    Energy Technology Data Exchange (ETDEWEB)

    Mashkevich, S V

    1994-12-31

    It is known that perturbation theory for anyons has to be modified near Bose statistics in order to get correct finite results. For ``distance dependent statistics`` or anyons with smeared flux tubes, perturbation theory is in principle applicable directly but gives results which hold for too small values of the statistical parameter and, in particular, are not valid as the flux tube radius tends to zero. In this paper we discuss the way to modify perturbation theory for this situation, which allows to obtain the appropriate results. (author). 6 refs.

  7. 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.)

  8. LHCb time-dependent results

    OpenAIRE

    Calvi, Marta

    2011-01-01

    This review reports preliminary results of time-dependent measurements of decays of $B^0$ mesons and $B^0_s$ mesons coming from the analysis of about 36 pb$^{-1}$ of data collected by the LHCb experiment during the 2010 run of the Large Hadron Collider at $\\sqrt{s}$ = 7 TeV.

  9. LHCb time-dependent results

    OpenAIRE

    Calvi, Marta; Collaboration, for the LHCb

    2011-01-01

    This review reports preliminary results of time-dependent measurements of decays of B^0 mesons and B^0_s mesons coming from the analysis of about 36 pb^-1 of data collected by the LHCb experiment during the 2010 run of the Large Hadron Collider at sqrt(s)=7 TeV.

  10. Time dependent view factor methods

    International Nuclear Information System (INIS)

    Kirkpatrick, R.C.

    1998-03-01

    View factors have been used for treating radiation transport between opaque surfaces bounding a transparent medium for several decades. However, in recent years they have been applied to problems involving intense bursts of radiation in enclosed volumes such as in the laser fusion hohlraums. In these problems, several aspects require treatment of time dependence

  11. Experimental and time-dependent density functional theory characterization of the UV-visible spectra of monomeric and μ-oxo dimeric ferriprotoporphyrin IX.

    Science.gov (United States)

    Kuter, David; Venter, Gerhard A; Naidoo, Kevin J; Egan, Timothy J

    2012-10-01

    Speciation of ferriprotoporphyrin IX, Fe(III)PPIX, in aqueous solution is complex. Despite the use of its characteristic spectroscopic features for identification, the theoretical basis of the unique UV-visible absorbance spectrum of μ-[Fe(III)PPIX](2)O has not been explored. To investigate this and to establish a structural and spectroscopic model for Fe(III)PPIX species, density functional theory (DFT) calculations were undertaken for H(2)O-Fe(III)PPIX and μ-[Fe(III)PPIX](2)O. The models agreed with related Fe(III)porphyrin crystal structures and reproduced vibrational spectra well. The UV-visible absorbance spectra of H(2)O-Fe(III)PPIX and μ-[Fe(III)PPIX](2)O were calculated using time-dependent DFT and reproduced major features of the experimental spectra of both. Transitions contributing to calculated excitations have been identified. The features of the electronic spectrum calculated for μ-[Fe(III)PPIX](2)O were attributed to delocalization of electron density between the two porphyrin rings of the dimer, the weaker ligand field of the axial ligand, and antiferromagnetic coupling of the Fe(III) centers. Room temperature magnetic circular dichroism (MCD) spectra have been recorded and are shown to be useful in distinguishing between these two Fe(III)PPIX species. Bands underlying major spectroscopic features were identified through simultaneous deconvolution of UV-visible and MCD spectra. Computed UV-visible spectra were compared to deconvoluted spectra. Interpretation of the prominent bands of H(2)O-Fe(III)PPIX largely conforms to previous literature. Owing to the weak paramagnetism of μ-[Fe(III)PPIX](2)O at room temperature and the larger number of underlying excitations, interpretation of its experimental UV-visible spectrum was necessarily tentative. Nonetheless, comparison with the calculated spectra of antiferromagnetically coupled and paramagnetic forms of the μ-oxo dimer of Fe(III)porphine suggested that the composition of the Soret band involves

  12. Operational quantum theory without predefined time

    International Nuclear Information System (INIS)

    Oreshkov, Ognyan; Cerf, Nicolas J

    2016-01-01

    The standard formulation of quantum theory assumes a predefined notion of time. This is a major obstacle in the search for a quantum theory of gravity, where the causal structure of space-time is expected to be dynamical and fundamentally probabilistic in character. Here, we propose a generalized formulation of quantum theory without predefined time or causal structure, building upon a recently introduced operationally time-symmetric approach to quantum theory. The key idea is a novel isomorphism between transformations and states which depends on the symmetry transformation of time reversal. This allows us to express the time-symmetric formulation in a time-neutral form with a clear physical interpretation, and ultimately drop the assumption of time. In the resultant generalized formulation, operations are associated with regions that can be connected in networks with no directionality assumed for the connections, generalizing the standard circuit framework and the process matrix framework for operations without global causal order. The possible events in a given region are described by positive semidefinite operators on a Hilbert space at the boundary, while the connections between regions are described by entangled states that encode a nontrivial symmetry and could be tested in principle. We discuss how the causal structure of space-time could be understood as emergent from properties of the operators on the boundaries of compact space-time regions. The framework is compatible with indefinite causal order, timelike loops, and other acausal structures. (paper)

  13. Comparing Theories of Reference-Dependent Choice

    Science.gov (United States)

    Bhatia, Sudeep

    2017-01-01

    Preferences are influenced by the presence or absence of salient choice options, known as reference points. This behavioral tendency is traditionally attributed to the loss aversion and diminishing sensitivity assumptions of prospect theory. In contrast, some psychological research suggests that reference dependence is caused by attentional biases…

  14. Time-dependent dilatancy for brittle rocks

    Directory of Open Access Journals (Sweden)

    Jie Li

    2017-12-01

    Full Text Available This paper presents a theoretical study on time-dependent dilatancy behaviors for brittle rocks. The theory employs a well-accepted postulation that macroscopically observed dilatancy originates from the expansion of microcracks. The mechanism and dynamic process that microcracks initiate from local stress concentration and grow due to localized tensile stress are analyzed. Then, by generalizing the results from the analysis of single cracks, a parameter and associated equations for its evolution are developed to describe the behaviors of the microcracks. In this circumstance, the relationship between microcracking and dilatancy can be established, and the theoretical equations for characterizing the process of rock dilatancy behaviors are derived. Triaxial compression and creep tests are conducted to validate the developed theory. With properly chosen model parameters, the theory yields a satisfactory accuracy in comparison with the experimental results.

  15. Thermo field theory versus imaginary time formalism

    International Nuclear Information System (INIS)

    Fujimoto, Y.; Nishino, H.; Grigjanis, R.

    1983-11-01

    We calculate a two-loop diagram at finite temperature to compare Thermo Field Theory (=Th.F.Th.) with the conventional imaginary time formalism (=Im.T.F.). The summation over the Matsubara frequency in Im.T.F. is carried out at two-loop level, and the result is shown to coincide with that of Th.F.Th. We confirm that in Im.T.F. the temperature dependent divergences cancel out at least in the calculation of effective potential of phi 4 theory, as in Th.F.Th. (author)

  16. Betweenness in time dependent networks

    International Nuclear Information System (INIS)

    Alsayed, Ahmad; Higham, Desmond J.

    2015-01-01

    The concept of betweenness has given rise to a very useful class of network centrality measures. Loosely, betweenness quantifies the level of importance of a node in terms of its propensity to act as an intermediary when messages are passed around the network. In this work we generalize a walk-based betweenness measure to the case of time-dependent networks, such as those arising in telecommunications and on-line social media. We also introduce a new kind of betweenness measure, temporal betweenness, which quantifies the importance of a time-point. We illustrate the effectiveness of these new measures on synthetic examples, and also give results on real data sets involving voice call, email and Twitter

  17. Can time-dependent density functional theory predict intersystem crossing in organic chromophores? A case study on benzo(bis)-X-diazole based donor-acceptor-donor type molecules.

    Science.gov (United States)

    Tam, Teck Lip Dexter; Lin, Ting Ting; Chua, Ming Hui

    2017-06-21

    Here we utilized new diagnostic tools in time-dependent density functional theory to explain the trend of intersystem crossing in benzo(bis)-X-diazole based donor-acceptor-donor type molecules. These molecules display a wide range of fluorescence quantum yields and triplet yields, making them excellent candidates for testing the validity of these diagnostic tools. We believe that these tools are cost-effective and can be applied to structurally similar organic chromophores to predict/explain the trends of intersystem crossing, and thus fluorescence quantum yields and triplet yields without the use of complex and expensive multireference configuration interaction or multireference pertubation theory methods.

  18. Time- & Load-Dependence of Triboelectric Effect.

    Science.gov (United States)

    Pan, Shuaihang; Yin, Nian; Zhang, Zhinan

    2018-02-06

    Time- and load-dependent friction behavior is considered as important for a long time, due to its time-evolution and force-driving characteristics. However, its electronic behavior, mainly considered in triboelectric effect, has almost never been given the full attention and analyses from the above point of view. In this paper, by experimenting with fcc-latticed aluminum and copper friction pairs, the mechanical and electronic behaviors of friction contacts are correlated by time and load analyses, and the behind physical understanding is provided. Most importantly, the difference of "response lag" in force and electricity is discussed, the extreme points of coefficient of friction with the increasing normal loads are observed and explained with the surface properties and dynamical behaviors (i.e. wear), and the micro and macro theories linking tribo-electricity to normal load and wear (i.e. the physical explanation between coupled electrical and mechanical phenomena) are successfully developed and tested.

  19. Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn-Sham Orbitals and the Amount of Nonlocal Hartree-Fock Exchange in Time-Dependent Density Functional Theory.

    Science.gov (United States)

    Plötner, Jürgen; Tozer, David J; Dreuw, Andreas

    2010-08-10

    Time-dependent density functional theory (TDDFT) with standard GGA or hybrid exchange-correlation functionals is not capable of describing the potential energy surface of the S1 state of Pigment Yellow 101 correctly; an additional local minimum is observed at a twisted geometry with substantial charge transfer (CT) character. To investigate the influence of nonlocal exact orbital (Hartree-Fock) exchange on the shape of the potential energy surface of the S1 state in detail, it has been computed along the twisting coordinate employing the standard BP86, B3LYP, and BHLYP xc-functionals as well as the long-range separated (LRS) exchange-correlation (xc)-functionals LC-BOP, ωB97X, ωPBE, and CAM-B3LYP and compared to RI-CC2 benchmark results. Additionally, a recently suggested Λ-parameter has been employed that measures the amount of CT in an excited state by calculating the spatial overlap of the occupied and virtual molecular orbitals involved in the transition. Here, the error in the calculated S1 potential energy curves at BP86, B3LYP, and BHLYP can be clearly related to the Λ-parameter, i.e., to the extent of charge transfer. Additionally, it is demonstrated that the CT problem is largely alleviated when the BHLYP xc-functional is employed, although it still exhibits a weak tendency to underestimate the energy of CT states. The situation improves drastically when LRS-functionals are employed within TDDFT excited state calculations. All tested LRS-functionals give qualitatively the correct potential energy curves of the energetically lowest excited states of P. Y. 101 along the twisting coordinate. While LC-BOP and ωB97X overcorrect the CT problem and now tend to give too large excitation energies compared to other non-CT states, ωPBE and CAM-B3LYP are in excellent agreement with the RI-CC2 results, with respect to both the correct shape of the potential energy curve as well as the absolute values of the calculated excitation energies.

  20. Time-dependent pseudo-reciprocity relations in neutronics

    International Nuclear Information System (INIS)

    Modak, R.S.; Sahni, D.C.

    2002-01-01

    Earlier, certain reciprocity-like relations have been shown to hold in some restricted steady state cases in neutron diffusion and transport theories. Here, the possibility of existence of similar relations in time-dependent situations is investigated

  1. Time-dependent EQPET analysis of TSC

    International Nuclear Information System (INIS)

    Takahashi, Akito

    2006-01-01

    Time-dependent fusion rates for 2D and 4D reactions are calculated for squeezing of tetrahedral symmetric condensate (TSC) from about 100 pm size to its minimum size (about 10 fm), within about 75 fs squeezing motion. Life time of the minimum TSC state is yet to be studied. Time-averaged fusion rates are given by assuming the life time of minimum TSC state is negligible. Time-averaged 2D fusion rate was given as 2.9x10 -25 f/s/pair, and time-averaged 4D fusion rate was 5.5x10 -8 f/s/cl. These values are compared with 1.0x10 -20 f/s/pair for 2D and 1.0x10 -9 f/s/cl for 4D, respectively, of previously estimated values by electronic quasi-particle expansion theory/TSC models. Effective fusion time by the TSC squeezing motion was estimated as 0.014 fs: namely fusions may happen in very short time interval. (author)

  2. Introduction to numerical methods for time dependent differential equations

    CERN Document Server

    Kreiss, Heinz-Otto

    2014-01-01

    Introduces both the fundamentals of time dependent differential equations and their numerical solutions Introduction to Numerical Methods for Time Dependent Differential Equations delves into the underlying mathematical theory needed to solve time dependent differential equations numerically. Written as a self-contained introduction, the book is divided into two parts to emphasize both ordinary differential equations (ODEs) and partial differential equations (PDEs). Beginning with ODEs and their approximations, the authors provide a crucial presentation of fundamental notions, such as the t

  3. On quantization of time-dependent systems with constraints

    International Nuclear Information System (INIS)

    Gadjiev, S A; Jafarov, R G

    2007-01-01

    The Dirac method of canonical quantization of theories with second-class constraints has to be modified if the constraints depend on time explicitly. A solution of the problem was given by Gitman and Tyutin. In the present work we propose an independent way to derive the rules of quantization for these systems, starting from the physical equivalent theory with trivial non-stationarity

  4. On quantization of time-dependent systems with constraints

    International Nuclear Information System (INIS)

    Hadjialieva, F.G.; Jafarov, R.G.

    1993-07-01

    The Dirac method of canonical quantization of theories with second class constraints has to be modified if the constraints depend on time explicitly. A solution of the problem was given by Gitman and Tyutin. In the present work we propose an independent way to derive the rules of quantization for these systems, starting from physical equivalent theory with trivial nonstationarity. (author). 4 refs

  5. On quantization of time-dependent systems with constraints

    Energy Technology Data Exchange (ETDEWEB)

    Gadjiev, S A; Jafarov, R G [Institute for Physical Problems, Baku State University, AZ11 48 Baku (Azerbaijan)

    2007-03-30

    The Dirac method of canonical quantization of theories with second-class constraints has to be modified if the constraints depend on time explicitly. A solution of the problem was given by Gitman and Tyutin. In the present work we propose an independent way to derive the rules of quantization for these systems, starting from the physical equivalent theory with trivial non-stationarity.

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

    Energy Technology Data Exchange (ETDEWEB)

    Keim, M.

    2005-07-01

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

  7. The theory of space, time and gravitation

    CERN Document Server

    Fock, V

    2015-01-01

    The Theory of Space, Time, and Gravitation, 2nd Revised Edition focuses on Relativity Theory and Einstein's Theory of Gravitation and correction of the misinterpretation of the Einsteinian Gravitation Theory. The book first offers information on the theory of relativity and the theory of relativity in tensor form. Discussions focus on comparison of distances and lengths in moving reference frames; comparison of time differences in moving reference frames; position of a body in space at a given instant in a fixed reference frame; and proof of the linearity of the transformation linking two iner

  8. 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.

  9. 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.

  10. Adiabatic theorem for the time-dependent wave operator

    International Nuclear Information System (INIS)

    Viennot, David; Jolicard, Georges; Killingbeck, John P.; Perrin, Marie-Yvonne

    2005-01-01

    The application of time-dependent wave operator theory to the development of a quantum adiabatic perturbation theory is treated both theoretically and numerically, with emphasis on the description of field-matter interactions which involve short laser pulses. It is first shown that the adiabatic limit of the time-dependent wave operator corresponds to a succession of instantaneous static Bloch wave operators. Wave operator theory is then shown to be compatible with the two-time Floquet theory of light-matter interaction, thus allowing the application of Floquet theory to cases which require the use of a degenerate active space. A numerical study of some problems shows that the perturbation strength associated with nonadiabatic processes can be reduced by using multidimensional active spaces and illustrates the capacity of the wave operator approach to produce a quasiadiabatic treatment of a nominally nonadiabatic Floquet dynamical system

  11. 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

  12. 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.

  13. On the field/string theory approach to theta dependence in large N Yang-Mills theory

    International Nuclear Information System (INIS)

    Gabadadze, Gregory

    1999-01-01

    The theta dependence of the vacuum energy in large N Yang-Mills theory has been studied some time ago by Witten using a duality of large N gauge theories with the string theory compactified on a certain space-time. We show that within the field theory context vacuum fluctuations of the topological charge give rise to the vacuum energy consistent with the string theory computation. Furthermore, we calculate 1/N suppressed corrections to the string theory result. The reconciliation of the string and field theory approaches is based on the fact that the gauge theory instantons carry zerobrane charge in the corresponding D-brane construction of Yang-Mills theory. Given the formula for the vacuum energy we study certain aspects of stability of the false vacua of the model for different realizations of the initial conditions. The vacuum structure appears to be different depending on whether N is infinite or, alternatively, large but finite

  14. Transic time measures in scattering theory

    International Nuclear Information System (INIS)

    MacMillan, L.W.; Osborn, T.A.

    1980-01-01

    This paper studies the time evolution of state vectors that are the solutions of the time-dependent Schroedinger equation, characterized by a Hamiltonian h. We employ trace-theorem methods to prove that the transit time of state vectors through a finite space region, Σ, may be used to construct a family in the energy variable, epsilon, of unique, positive, trace-class operators. The matrix elements of these operators, give the transit time of any vector through Σ, It is proved that the trace of these operators, for a fixed energy epsilon, provide a function which simultaneously gives the sum of all orbital transit times through region Σ and represents the state density of all vectors that have support on Σ and energy epsilon. We use the transit-time operators to recover the usual theory of time delay for single-channel scattering systems. In the process we extend the known results on time delay to include scattering by fixed impurities in a periodic medium

  15. Time-dependent Bragg diffraction by multilayer gratings

    International Nuclear Information System (INIS)

    André, Jean-Michel; Jonnard, Philippe

    2016-01-01

    Time-dependent Bragg diffraction by multilayer gratings working by reflection or by transmission is investigated. The study is performed by generalizing the time-dependent coupled-wave theory previously developed for one-dimensional photonic crystals (André J-M and Jonnard P 2015 J. Opt. 17 085609) and also by extending the Takagi–Taupin approach of the dynamical theory of diffraction. The indicial response is calculated. It presents a time delay with a transient time that is a function of the extinction length for reflection geometry and of the extinction length combined with the thickness of the grating for transmission geometry. (paper)

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

    Science.gov (United States)

    Ziegler, Tom; Krykunov, Mykhaylo; Autschbach, Jochen

    2014-09-09

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

  17. Time- and place dependent tariffs

    International Nuclear Information System (INIS)

    Wangensteen, I.; Feilberg, N.; Hornnes, K.S.

    1996-11-01

    To study the variation of the marginal losses in the Norwegian regional and distribution networks, a stylized radial network and an existing network example were analyzed as described in this report. The main conclusion is that the marginal-cost (the marginal losses) varies with time and place in a way that is little reflected in the energy components of the transfer- and distribution tariffs. The difference between the actual marginal-cost at a given time at a given place and the transport price that confronts an actor through the tariffs is so large that one must ask if there is any point in basing a price on marginal-cost as long as today's calculation methods are used. The problem varies somewhat between the network levels. In the distribution network the range of variation is large within the same voltage level/tariff level. If the situation improves, a time differentiation is still required. A further improvement can be obtained by a place differentiation, for example by differentiation between densely and sparsely populated areas. However, this is difficult to realize. In the central network the problem is the same, but it is easier technically and administratively to arrive at a more correct arrangement. In practice there are no great problems in differentiating the price down to individual bus bars. This would relate input and output tariffs more correctly and logically. If time differentiation is intended to capture load variations, it seems that certain improvements are possible in the present classification. It appears that spring and autumn should stand apart as one period. Furthermore, the marginal loss tariff should be based on the water supply situation at the beginning of the tariff period. 10 refs., 13 figs., 17 tabs

  18. Spike-timing theory of working memory.

    Directory of Open Access Journals (Sweden)

    Botond Szatmáry

    Full Text Available Working memory (WM is the part of the brain's memory system that provides temporary storage and manipulation of information necessary for cognition. Although WM has limited capacity at any given time, it has vast memory content in the sense that it acts on the brain's nearly infinite repertoire of lifetime long-term memories. Using simulations, we show that large memory content and WM functionality emerge spontaneously if we take the spike-timing nature of neuronal processing into account. Here, memories are represented by extensively overlapping groups of neurons that exhibit stereotypical time-locked spatiotemporal spike-timing patterns, called polychronous patterns; and synapses forming such polychronous neuronal groups (PNGs are subject to associative synaptic plasticity in the form of both long-term and short-term spike-timing dependent plasticity. While long-term potentiation is essential in PNG formation, we show how short-term plasticity can temporarily strengthen the synapses of selected PNGs and lead to an increase in the spontaneous reactivation rate of these PNGs. This increased reactivation rate, consistent with in vivo recordings during WM tasks, results in high interspike interval variability and irregular, yet systematically changing, elevated firing rate profiles within the neurons of the selected PNGs. Additionally, our theory explains the relationship between such slowly changing firing rates and precisely timed spikes, and it reveals a novel relationship between WM and the perception of time on the order of seconds.

  19. Time-dependent seismic tomography

    Science.gov (United States)

    Julian, B.R.; Foulger, G.R.

    2010-01-01

    Of methods for measuring temporal changes in seismic-wave speeds in the Earth, seismic tomography is among those that offer the highest spatial resolution. 3-D tomographic methods are commonly applied in this context by inverting seismic wave arrival time data sets from different epochs independently and assuming that differences in the derived structures represent real temporal variations. This assumption is dangerous because the results of independent inversions would differ even if the structure in the Earth did not change, due to observational errors and differences in the seismic ray distributions. The latter effect may be especially severe when data sets include earthquake swarms or aftershock sequences, and may produce the appearance of correlation between structural changes and seismicity when the wave speeds are actually temporally invariant. A better approach, which makes it possible to assess what changes are truly required by the data, is to invert multiple data sets simultaneously, minimizing the difference between models for different epochs as well as the rms arrival-time residuals. This problem leads, in the case of two epochs, to a system of normal equations whose order is twice as great as for a single epoch. The direct solution of this system would require twice as much memory and four times as much computational effort as would independent inversions. We present an algorithm, tomo4d, that takes advantage of the structure and sparseness of the system to obtain the solution with essentially no more effort than independent inversions require. No claim to original US government works Journal compilation ?? 2010 RAS.

  20. 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.

  1. Sequence-dependent theory of oligonucleotide hybridization kinetics

    International Nuclear Information System (INIS)

    Marimuthu, Karthikeyan; Chakrabarti, Raj

    2014-01-01

    A theoretical approach to the prediction of the sequence and temperature-dependent rate constants for oligonucleotide hybridization reactions has been developed based on the theory of relaxation kinetics. One-sided and two-sided melting reaction mechanisms for oligonucleotide hybridization reactions have been considered, analyzed, modified, and compared to select a physically consistent as well as robust model for prediction of the relaxation times of DNA hybridization reactions that agrees with the experimental evidence. The temperature- and sequence-dependent parameters of the proposed model have been estimated using available experimental data. The relaxation time model that we developed has been combined with the nearest neighbor model of hybridization thermodynamics to estimate the temperature- and sequence-dependent rate constants of an oligonucleotide hybridization reaction. The model-predicted rate constants are compared to experimentally determined rate constants for the same oligonucleotide hybridization reactions. Finally, we consider a few important applications of kinetically controlled DNA hybridization reactions

  2. Time dependence of magnetization of high temperature superconductors

    International Nuclear Information System (INIS)

    Larkin, A.I.; Geshkenbein, V.B.

    1988-10-01

    Magnetization of high T c superconductors logarithmically decreases with time. There is a maximum in the temperature dependence of the coefficient at this logarithm. If one assumes that there do exist two kinds of pinning centers, then this dependence can be described in the Anderson theory of thermal creeps of Abrikosov's vortices. The temperature dependence of the critical current is also discussed. (author). 23 refs

  3. Asymptotic time dependent neutron transport in multidimensional systems

    International Nuclear Information System (INIS)

    Nagy, M.E.; Sawan, M.E.; Wassef, W.A.; El-Gueraly, L.A.

    1983-01-01

    A model which predicts the asymptotic time behavior of the neutron distribution in multi-dimensional systems is presented. The model is based on the kernel factorization method used for stationary neutron transport in a rectangular parallelepiped. The accuracy of diffusion theory in predicting the asymptotic time dependence is assessed. The use of neutron pulse experiments for predicting the diffusion parameters is also investigated

  4. A and B Theories of Closed Time

    Directory of Open Access Journals (Sweden)

    Phill Dowe

    Full Text Available ABSTRACT Closed time is possible in several senses of ‘possible’. One might like to know, therefore, whether closed time is possible in the sense that it is compatible with standard metaphysical theories of time. In this paper I am concerned with whether closed time is compatible with A and/or B theories of time. A common enough view amongst philosophers is that B theories do but A theories do not allow closed time. However, I show that prima-facie neither approach allows closed time, but that with a little work standard versions of both approaches do. This shows that there’s no special problem with the notion of eternal return.

  5. 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

  6. Stationary solution of a time dependent density matrix formalism

    International Nuclear Information System (INIS)

    Tohyama, Mitsuru

    1994-01-01

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

  7. 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

  8. Competing risks and time-dependent covariates

    DEFF Research Database (Denmark)

    Cortese, Giuliana; Andersen, Per K

    2010-01-01

    Time-dependent covariates are frequently encountered in regression analysis for event history data and competing risks. They are often essential predictors, which cannot be substituted by time-fixed covariates. This study briefly recalls the different types of time-dependent covariates......, as classified by Kalbfleisch and Prentice [The Statistical Analysis of Failure Time Data, Wiley, New York, 2002] with the intent of clarifying their role and emphasizing the limitations in standard survival models and in the competing risks setting. If random (internal) time-dependent covariates...

  9. Noncommutative time in quantum field theory

    International Nuclear Information System (INIS)

    Salminen, Tapio; Tureanu, Anca

    2011-01-01

    We analyze, starting from first principles, the quantization of field theories, in order to find out to which problems a noncommutative time would possibly lead. We examine the problem in the interaction picture (Tomonaga-Schwinger equation), the Heisenberg picture (Yang-Feldman-Kaellen equation), and the path integral approach. They all indicate inconsistency when time is taken as a noncommutative coordinate. The causality issue appears as the key aspect, while the unitarity problem is subsidiary. These results are consistent with string theory, which does not admit a time-space noncommutative quantum field theory as its low-energy limit, with the exception of lightlike noncommutativity.

  10. Spectral methods for time dependent partial differential equations

    Science.gov (United States)

    Gottlieb, D.; Turkel, E.

    1983-01-01

    The theory of spectral methods for time dependent partial differential equations is reviewed. When the domain is periodic Fourier methods are presented while for nonperiodic problems both Chebyshev and Legendre methods are discussed. The theory is presented for both hyperbolic and parabolic systems using both Galerkin and collocation procedures. While most of the review considers problems with constant coefficients the extension to nonlinear problems is also discussed. Some results for problems with shocks are presented.

  11. Time-dependent crashworthiness of polyurethane foam

    Science.gov (United States)

    Basit, Munshi Mahbubul; Cheon, Seong Sik

    2018-05-01

    Time-dependent stress-strain relationship as well as crashworthiness of polyurethane foam was investigated under constant impact energy with different velocities, considering inertia and strain-rate effects simultaneously during the impact testing. Even though the impact energies were same, the percentage in increase in densification strain due to higher impact velocities was found, which yielded the wider plateau region, i.e. growth in crashworthiness. This phenomenon is analyzed by the microstructure of polyurethane foam obtained from scanning electron microscopy. The equations, coupled with the Sherwood-Frost model and the impulse-momentum theory, were employed to build the constitutive equation of the polyurethane foam and calculate energy absorption capacity of the foam. The nominal stress-strain curves obtained from the constitutive equation were compared with results from impact tests and were found to be in good agreement. This study is dedicated to guiding designer use polyurethane foam in crashworthiness structures such as an automotive bumper system by providing crashworthiness data, determining the crush mode, and addressing a mathematical model of the crashworthiness.

  12. 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

  13. Cutoff dependence in lattice phi44 theory

    International Nuclear Information System (INIS)

    Symanzik, K.

    1979-11-01

    The author discusses corrections to the high temperature expansion of the lattice phi 4 4 theory in 4 + epsilon dimensions using the renormalization group. He works with vertex functions, whose expansion is derived from an effective Lagrangian for large-cutoff behaviour. He concludes that the numerical phi 4 4 results offer a test of the idea of asymptotic freedom. (HSI)

  14. Distributional curvature of time-dependent cosmic strings

    OpenAIRE

    Wilson, J P

    1997-01-01

    Colombeau's theory of generalised functions is used to calculate the contributions, at the rotation axis, to the distributional curvature for a time-dependent radiating cosmic string, and hence the mass per unit length of the string source. This mass per unit length is compared with the mass at null infinity, giving evidence for a global energy conservation law.

  15. Time dependent convection electric fields and plasma injection

    International Nuclear Information System (INIS)

    Kaye, S.M.; Kivelson, M.G.

    1979-01-01

    Large-scale electric fields associated with storms or substorms are responsible for inward convection and energization of plasma sheet plasma. Calculations based on steady state convection theory show that the response to such electric fields qualitatively accounts for many features of the injected particle distribution, but quantitative agreement with the theory has not yet been obtained. It is known that the predictions can be improved by introducing the concept of convection in response to a time dependent electric field. On the other hand, time dependent calculations are sensitive to the choice of initial conditions, and most models have failed to incorporate these conditions in a realistic and self-consistent manner. In this paper we present a more complete model consisting of realisic initial conditions and time dependent convection to explain a typical substorm-associated electron injection event. We find very good agreement between the observed electron flux changes and those predicted by our model

  16. Time-dependent, Bianchi II, rotating universe

    International Nuclear Information System (INIS)

    Reboucas, M.J.

    1981-01-01

    An exact cosmological solution of Einstein's equations which has time-dependent rotation is presented. The t-constant sections are of Bianchi type II. The source of this geometry is a fluid which has not been thermalized. (Author) [pt

  17. Topic 5: Time-Dependent Behavior

    International Nuclear Information System (INIS)

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

    1991-01-01

    This chapter is a report 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 chapter discusses the recent research of time-dependent behavior of concrete in the past few years in both the USA-European and Japanese communities. The author appreciates the valuable information provided by Zdenek P. Bazant in preparing the USA-European Research section

  18. Time-dependent gravitating solitons in five dimensional warped space-times

    CERN Document Server

    Giovannini, Massimo

    2007-01-01

    Time-dependent soliton solutions are explicitly derived in a five-dimensional theory endowed with one (warped) extra-dimension. Some of the obtained geometries, everywhere well defined and technically regular, smoothly interpolate between two five-dimensional anti-de Sitter space-times for fixed value of the conformal time coordinate. Time dependent solutions containing both topological and non-topological sectors are also obtained. Supplementary degrees of freedom can be also included and, in this case, the resulting multi-soliton solutions may describe time-dependent kink-antikink systems.

  19. Time dependent policy-based access control

    DEFF Research Database (Denmark)

    Vasilikos, Panagiotis; Nielson, Flemming; Nielson, Hanne Riis

    2017-01-01

    also on other attributes of the environment such as the time. In this paper, we use systems of Timed Automata to model distributed systems and we present a logic in which one can express time-dependent policies for access control. We show how a fragment of our logic can be reduced to a logic......Access control policies are essential to determine who is allowed to access data in a system without compromising the data's security. However, applications inside a distributed environment may require those policies to be dependent on the actual content of the data, the flow of information, while...... that current model checkers for Timed Automata such as UPPAAL can handle and we present a translator that performs this reduction. We then use our translator and UPPAAL to enforce time-dependent policy-based access control on an example application from the aerospace industry....

  20. Characterization of Models for Time-Dependent Behavior of Soils

    DEFF Research Database (Denmark)

    Liingaard, Morten; Augustesen, Anders; Lade, Poul V.

    2004-01-01

      Different classes of constitutive models have been developed to capture the time-dependent viscous phenomena ~ creep, stress relaxation, and rate effects ! observed in soils. Models based on empirical, rheological, and general stress-strain-time concepts have been studied. The first part....... Special attention is paid to elastoviscoplastic models that combine inviscid elastic and time-dependent plastic behavior. Various general elastoviscoplastic models can roughly be divided into two categories: Models based on the concept of overstress and models based on nonstationary flow surface theory...

  1. Fermions in interaction with time dependent fields

    International Nuclear Information System (INIS)

    Falkensteiner, P.; Grosse, H.

    1988-01-01

    We solve a two dimensional model describing the interaction of fermions with time dependent external fields. We work out the second quantized formulation and obtain conditions for equivalence of representations at different times. This implies the existence of sectors which describe charged states. We obtain the time dependence of charges and observe that charge differences become integer for unitary equivalent states. For scattering we require the equivalence of in- and out-representations; nevertheless charged sectors may be reached by suitable interactions and ionization is possible. 20 refs. (Author)

  2. Unit-time scheduling problems with time dependent resources

    NARCIS (Netherlands)

    Tautenhahn, T.; Woeginger, G.

    1997-01-01

    We investigate the computational complexity of scheduling problems, where the operations consume certain amounts of renewable resources which are available in time-dependent quantities. In particular, we consider unit-time open shop problems and unit-time scheduling problems with identical parallel

  3. 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.

  4. Theories of Matter, Space and Time, Volume 2; Quantum theories

    Science.gov (United States)

    Evans, N.; King, S. F.

    2018-06-01

    This book and its prequel Theories of Matter Space and Time: Classical Theories grew out of courses that we have both taught as part of the undergraduate degree program in Physics at Southampton University, UK. Our goal was to guide the full MPhys undergraduate cohort through some of the trickier areas of theoretical physics that we expect our undergraduates to master. Here we teach the student to understand first quantized relativistic quantum theories. We first quickly review the basics of quantum mechanics which should be familiar to the reader from a prior course. Then we will link the Schrödinger equation to the principle of least action introducing Feynman's path integral methods. Next, we present the relativistic wave equations of Klein, Gordon and Dirac. Finally, we convert Maxwell's equations of electromagnetism to a wave equation for photons and make contact with quantum electrodynamics (QED) at a first quantized level. Between the two volumes we hope to move a student's understanding from their prior courses to a place where they are ready, beyond, to embark on graduate level courses on quantum field theory.

  5. 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

  6. Nonlinear time-dependent simulation of helix traveling wave tubes

    International Nuclear Information System (INIS)

    Peng Wei-Feng; Yang Zhong-Hai; Hu Yu-Lu; Li Jian-Qing; Lu Qi-Ru; Li Bin

    2011-01-01

    A one-dimensional nonlinear time-dependent theory for helix traveling wave tubes is studied. A generalized electromagnetic field is applied to the expression of the radio frequency field. To simulate the variations of the high frequency structure, such as the pitch taper and the effect of harmonics, the spatial average over a wavelength is substituted by a time average over a wave period in the equation of the radio frequency field. Under this assumption, the space charge field of the electron beam can be treated by a space charge wave model along with the space charge coefficient. The effects of the radio frequency and the space charge fields on the electrons are presented by the equations of the electron energy and the electron phase. The time-dependent simulation is compared with the frequency-domain simulation for a helix TWT, which validates the availability of this theory. (interdisciplinary physics and related areas of science and technology)

  7. Time dependent-density functional theory (TD-DFT) and experimental studies of UV-Visible spectra and cyclic voltammetry for Cu(II) complex with Et2DTC

    Science.gov (United States)

    Valle, Eliana Maira A.; Maltarollo, Vinicius Gonçalves; Almeida, Michell O.; Honorio, Kathia Maria; dos Santos, Mauro Coelho; Cerchiaro, Giselle

    2018-04-01

    In this work, we studied the complexation mode between copper(II) ion and the specific ligand investigated as carriers of metals though biological membranes, diethyldithiocarbamate (Et2DTC). It is important to understand how this occurs because it is an important intracellular chelator with potential therapeutic applications. Theoretical and experimental UV visible studies were performed to investigate the complexation mode between copper and the ligand. Electrochemical studies were also performed to complement the spectroscopic analyses. According to the theoretical calculations, using TD-DFT (Time dependent density functional theory), with B3LYP functional and DGDVZP basis set, implemented in Gaussian 03 package, it was observed that the formation of the complex [Cu(Et2DTC)2] is favorable with higher electron density over the sulfur atoms of the ligand. UV/Vis spectra have a charge transfer band at 450 nm, with the DMSO-d6 band shift from 800 to 650 nm. The electrochemical experiments showed the formation of a new redox process, referring to the complex, where the reduction peak potential of copper is displaced to less positive region. Therefore, the results obtained from this study give important insights on possible mechanisms involved in several biological processes related to the studied system.

  8. 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.

  9. The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes.

    Science.gov (United States)

    Roper, Ian P E; Besley, Nicholas A

    2016-03-21

    The simulation of X-ray emission spectra of transition metal complexes with time-dependent density functional theory (TDDFT) is investigated. X-ray emission spectra can be computed within TDDFT in conjunction with the Tamm-Dancoff approximation by using a reference determinant with a vacancy in the relevant core orbital, and these calculations can be performed using the frozen orbital approximation or with the relaxation of the orbitals of the intermediate core-ionised state included. Both standard exchange-correlation functionals and functionals specifically designed for X-ray emission spectroscopy are studied, and it is shown that the computed spectral band profiles are sensitive to the exchange-correlation functional used. The computed intensities of the spectral bands can be rationalised by considering the metal p orbital character of the valence molecular orbitals. To compute X-ray emission spectra with the correct energy scale allowing a direct comparison with experiment requires the relaxation of the core-ionised state to be included and the use of specifically designed functionals with increased amounts of Hartree-Fock exchange in conjunction with high quality basis sets. A range-corrected functional with increased Hartree-Fock exchange in the short range provides transition energies close to experiment and spectral band profiles that have a similar accuracy to those from standard functionals.

  10. Integrable Time-Dependent Quantum Hamiltonians

    Science.gov (United States)

    Sinitsyn, Nikolai A.; Yuzbashyan, Emil A.; Chernyak, Vladimir Y.; Patra, Aniket; Sun, Chen

    2018-05-01

    We formulate a set of conditions under which the nonstationary Schrödinger equation with a time-dependent Hamiltonian is exactly solvable analytically. The main requirement is the existence of a non-Abelian gauge field with zero curvature in the space of system parameters. Known solvable multistate Landau-Zener models satisfy these conditions. Our method provides a strategy to incorporate time dependence into various quantum integrable models while maintaining their integrability. We also validate some prior conjectures, including the solution of the driven generalized Tavis-Cummings model.

  11. Investigations of Low Temperature Time Dependent Cracking

    Energy Technology Data Exchange (ETDEWEB)

    Van der Sluys, W A; Robitz, E S; Young, B A; Bloom, J

    2002-09-30

    The objective of this project was to investigate metallurgical and mechanical phenomena associated with time dependent cracking of cold bent carbon steel piping at temperatures between 327 C and 360 C. Boiler piping failures have demonstrated that understanding the fundamental metallurgical and mechanical parameters controlling these failures is insufficient to eliminate it from the field. The results of the project consisted of the development of a testing methodology to reproduce low temperature time dependent cracking in laboratory specimens. This methodology was used to evaluate the cracking resistance of candidate heats in order to identify the factors that enhance cracking sensitivity. The resultant data was integrated into current available life prediction tools.

  12. Time-Dependent Dust Formation in Novae

    Directory of Open Access Journals (Sweden)

    Kyung-Won Suh

    1991-06-01

    Full Text Available The dust formation processes in novae are investigated with close attention to recent infrared observations. Using mainly the classical nucleation theory, we have calculated the time scales of dust formation and growth in the environments of novae. Those time scales roughly resemble the typical observations. We have classified the dust-forming novae into three classes according to their explosion properties and the thermodynamic properties of dust grains. Oxygen grains from much later than carbon grains because of their thermodynamic properties. The effect of grain formation to the efficiency of stellar winds to drive the material outward is tested with newly obtained Planck mean values of dust grains.

  13. Theories of Matter, Space and Time; Classical theories

    Science.gov (United States)

    Evans, N.; King, S. F.

    2017-12-01

    This book and its sequel ('Theories of Matter Space and Time: Quantum Theories') are taken from third and fourth year undergraduate Physics courses at Southampton University, UK. The aim of both books is to move beyond the initial courses in classical mechanics, special relativity, electromagnetism, and quantum theory to more sophisticated views of these subjects and their interdependence. The goal is to guide undergraduates through some of the trickier areas of theoretical physics with concise analysis while revealing the key elegance of each subject. The first chapter introduces the key areas of the principle of least action, an alternative treatment of Newtownian dynamics, that provides new understanding of conservation laws. In particular, it shows how the formalism evolved from Fermat's principle of least time in optics. The second introduces special relativity leading quickly to the need and form of four-vectors. It develops four-vectors for all kinematic variables and generalize Newton's second law to the relativistic environment; then returns to the principle of least action for a free relativistic particle. The third chapter presents a review of the integral and differential forms of Maxwell's equations before massaging them to four-vector form so that the Lorentz boost properties of electric and magnetic fields are transparent. Again, it then returns to the action principle to formulate minimal substitution for an electrically charged particle.

  14. On the theory of time dilation in chemical kinetics

    Science.gov (United States)

    Baig, Mirza Wasif

    2017-10-01

    The rates of chemical reactions are not absolute but their magnitude depends upon the relative speeds of the moving observers. This has been proved by unifying basic theories of chemical kinetics, which are transition state theory, collision theory, RRKM and Marcus theory, with the special theory of relativity. Boltzmann constant and energy spacing between permitted quantum levels of molecules are quantum mechanically proved to be Lorentz variant. The relativistic statistical thermodynamics has been developed to explain quasi-equilibrium existing between reactants and activated complex. The newly formulated Lorentz transformation of the rate constant from Arrhenius equation, of the collision frequency and of the Eyring and Marcus equations renders the rate of reaction to be Lorentz variant. For a moving observer moving at fractions of the speed of light along the reaction coordinate, the transition state possess less kinetic energy to sweep translation over it. This results in the slower transformation of reactants into products and in a stretched time frame for the chemical reaction to complete. Lorentz transformation of the half-life equation explains time dilation of the half-life period of chemical reactions and proves special theory of relativity and presents theory in accord with each other. To demonstrate the effectiveness of the present theory, the enzymatic reaction of methylamine dehydrogenase and radioactive disintegration of Astatine into Bismuth are considered as numerical examples.

  15. Constitutive model with time-dependent deformations

    DEFF Research Database (Denmark)

    Krogsbøll, Anette

    1998-01-01

    are common in time as well as size. This problem is adressed by means of a new constitutive model for soils. It is able to describe the behavior of soils at different deformation rates. The model defines time-dependent and stress-related deformations separately. They are related to each other and they occur...... was the difference in time scale between the geological process of deposition (millions of years) and the laboratory measurements of mechanical properties (minutes or hours). In addition, the time scale relevant to the production history of the oil field was interesting (days or years)....

  16. The Theory of Timed IO Automata

    CERN Document Server

    Kaynar, Dilsun; Segala, Roberto

    2010-01-01

    This monograph presents the Timed Input/Output Automaton (TIOA) modeling framework, a basic mathematical framework to support description and analysis of timed (computing) systems. Timed systems are systems in which desirable correctness or performance properties of the system depend on the timing of events, not just on the order of their occurrence. Timed systems are employed in a wide range of domains including communications, embedded systems, real-time operating systems, and automated control. Many applications involving timed systems have strong safety, reliability, and predictability req

  17. Time-dependent problems and difference methods

    CERN Document Server

    Gustafsson, Bertil; Oliger, Joseph

    2013-01-01

    Praise for the First Edition "". . . fills a considerable gap in the numerical analysis literature by providing a self-contained treatment . . . this is an important work written in a clear style . . . warmly recommended to any graduate student or researcher in the field of the numerical solution of partial differential equations."" -SIAM Review Time-Dependent Problems and Difference Methods, Second Edition continues to provide guidance for the analysis of difference methods for computing approximate solutions to partial differential equations for time-de

  18. Nonequilibrium quantum solvation with a time-dependent Onsager cavity

    Science.gov (United States)

    Kirchberg, H.; Nalbach, P.; Thorwart, M.

    2018-04-01

    We formulate a theory of nonequilibrium quantum solvation in which parameters of the solvent are explicitly depending on time. We assume in a simplest approach a spherical molecular Onsager cavity with a time-dependent radius. We analyze the relaxation properties of a test molecular point dipole in a dielectric solvent and consider two cases: (i) a shrinking Onsager sphere and (ii) a breathing Onsager sphere. Due to the time-dependent solvent, the frequency-dependent response function of the dipole becomes time-dependent. For a shrinking Onsager sphere, the dipole relaxation is in general enhanced. This is reflected in a temporally increasing linewidth of the absorptive part of the response. Furthermore, the effective frequency-dependent response function shows two peaks in the absorptive part which are symmetrically shifted around the eigenfrequency. By contrast, a breathing sphere reduces damping as compared to the static sphere. Interestingly, we find a non-monotonous dependence of the relaxation rate on the breathing rate and a resonant suppression of damping when both rates are comparable. Moreover, the linewidth of the absorptive part of the response function is strongly reduced for times when the breathing sphere reaches its maximal extension.

  19. Biological repair with time-dependent irradiation

    International Nuclear Information System (INIS)

    Broyles, A.A.; Shapiro, C.S.

    1985-01-01

    Recent experiments have provided new data that explore the effectiveness of biological repair in assessing damage due to exposures from ionizing radiation. These data are mainly from experiments conducted at constant dose rates, to study the effectiveness per unit dose of different dose rates. Here, we develop new formulae to estimate the effectiveness of an arbitrary time-dependent dose rate exposure

  20. Hartree--Fock time-dependent problem

    Energy Technology Data Exchange (ETDEWEB)

    Bove, A; Fano, G [Bologna Univ. (Italy). Istituto di Fisica; Istituto Nazionale di Fisica Nucleare, Bologna (Italy)); Da Prato, G [Rome Univ. (Italy). Istituto di Matematica

    1976-06-01

    A previous result is generalized. An existence and uniqueness theorem is proved for the Hartree--Fock time-dependent problem in the case of a finite Fermi system interacting via a two body potential which is supposed to be dominated by the kinetic energy part of the one-particle Hamiltonian.

  1. Maritime Load Dependent Lead Times - An Analysis

    DEFF Research Database (Denmark)

    Pahl, Julia; Voss, Stefan

    2017-01-01

    in production. Inspired by supply chain planning systems, we analyze the current state of (collaborative) planning in the maritime transport chain with focus on containers. Regarding the problem of congestion, we particularly emphasize on load dependent lead times (LDLT) which are well studied in production....

  2. Time Dependent Hartree Fock Equation: Gateway to Nonequilibrium Plasmas

    International Nuclear Information System (INIS)

    Dufty, James W.

    2007-01-01

    This is the Final Technical Report for DE-FG02-2ER54677 award 'Time Dependent Hartree Fock Equation - Gateway to Nonequilibrium Plasmas'. Research has focused on the nonequilibrium dynamics of electrons in the presence of ions, both via basic quantum theory and via semi-classical molecular dynamics (MD) simulation. In addition, fundamental notions of dissipative dynamics have been explored for models of grains and dust, and for scalar fields (temperature) in turbulent edge plasmas. The specific topics addressed were Quantum Kinetic Theory for Metallic Clusters, Semi-classical MD Simulation of Plasmas , and Effects of Dissipative Dynamics.

  3. Time-dependent reliability analysis of flood defences

    International Nuclear Information System (INIS)

    Buijs, F.A.; Hall, J.W.; Sayers, P.B.; Gelder, P.H.A.J.M. van

    2009-01-01

    This paper describes the underlying theory and a practical process for establishing time-dependent reliability models for components in a realistic and complex flood defence system. Though time-dependent reliability models have been applied frequently in, for example, the offshore, structural safety and nuclear industry, application in the safety-critical field of flood defence has to date been limited. The modelling methodology involves identifying relevant variables and processes, characterisation of those processes in appropriate mathematical terms, numerical implementation, parameter estimation and prediction. A combination of stochastic, hierarchical and parametric processes is employed. The approach is demonstrated for selected deterioration mechanisms in the context of a flood defence system. The paper demonstrates that this structured methodology enables the definition of credible statistical models for time-dependence of flood defences in data scarce situations. In the application of those models one of the main findings is that the time variability in the deterioration process tends to be governed the time-dependence of one or a small number of critical attributes. It is demonstrated how the need for further data collection depends upon the relevance of the time-dependence in the performance of the flood defence system.

  4. Induced voltage due to time-dependent magnetisation textures

    International Nuclear Information System (INIS)

    Kudtarkar, Santosh Kumar; Dhadwal, Renu

    2010-01-01

    We determine the induced voltage generated by spatial and temporal magnetisation textures (inhomogeneities) in metallic ferromagnets due to the spin diffusion of non-equilibrium electrons. Using time dependent semi-classical theory as formulated in Zhang and Li and the drift-diffusion model of transport it is shown that the voltage generated depends critically on the difference in the diffusion constants of up and down spins. Including spin relaxation results in a crucial contribution to the induced voltage. We also show that the presence of magnetisation textures results in the modification of the conductivity of the system. As an illustration, we calculate the voltage generated due to a time dependent field driven helimagnet by solving the Landau-Lifshitz equation with Gilbert damping and explicitly calculate the dependence on the relaxation and damping parameters.

  5. Using prospect theory to investigate the low value of travel time for small time changes

    DEFF Research Database (Denmark)

    Hjorth, Katrine; Fosgerau, Mogens

    A common finding in stated preference studies that measure the value of travel time (VTT), is that the measured per-minute VTT increases with the size of the time change considered, in conflict with standard neoclassical theory. The current paper tests prospect theory as a possible explanation......: More specifically, whether the phenomenon is generated by preferences being reference-dependent and exhibiting diminishing sensitivity for gains and losses, with a stronger degree of diminishing sensitivity for money than for travel time. We use stated preference data with trade-offs between travel...... time and money that pro- vide identification of the degrees of diminishing sensitivity for time and money gains and losses, thus enabling us to test and potentially falsify the prospect theory explanation. We apply a discrete choice model, in which choice depends on a reference-free value of travel...

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

    Science.gov (United States)

    Ullrich, Carsten

    2012-02-01

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

  7. Queues with waiting time dependent service

    DEFF Research Database (Denmark)

    Bekker, R.; Koole, G. M.; Nielsen, Bo Friis

    2011-01-01

    Motivated by service levels in terms of the waiting-time distribution seen, for instance, in call centers, we consider two models for systems with a service discipline that depends on the waiting time. The first model deals with a single server that continuously adapts its service rate based...... derive steady-state waiting-time distributions for both models. The results are illustrated with numerical examples....... on the waiting time of the first customer in line. In the second model, one queue is served by a primary server which is supplemented by a secondary server when the waiting of the first customer in line exceeds a threshold. Using level crossings for the waiting-time process of the first customer in line, we...

  8. Timing intervals using population synchrony and spike timing dependent plasticity

    Directory of Open Access Journals (Sweden)

    Wei Xu

    2016-12-01

    Full Text Available We present a computational model by which ensembles of regularly spiking neurons can encode different time intervals through synchronous firing. We show that a neuron responding to a large population of convergent inputs has the potential to learn to produce an appropriately-timed output via spike-time dependent plasticity. We explain why temporal variability of this population synchrony increases with increasing time intervals. We also show that the scalar property of timing and its violation at short intervals can be explained by the spike-wise accumulation of jitter in the inter-spike intervals of timing neurons. We explore how the challenge of encoding longer time intervals can be overcome and conclude that this may involve a switch to a different population of neurons with lower firing rate, with the added effect of producing an earlier bias in response. Experimental data on human timing performance show features in agreement with the model’s output.

  9. Time Safety Margin: Theory and Practice

    Science.gov (United States)

    2016-09-01

    Air Education and Training Command Handbook 99-107, T-38 Road to Wings, Randolph Air Force Base, Texas, July 2013. 65 This page was intentionally left...412TW-TIH-16-01 TIME SAFETY MARGIN: THEORY AND PRACTICE WILLIAM R. GRAY, III Chief Test Pilot USAF Test Pilot School SEPTEMBER 2016... Safety Margin: The01y and Practice) was submitted by the Commander, 4 I 2th Test Wing, Edwards AFB, Ca lifornia 93524-6843. Foreign announcement and

  10. Simulating Ru L 3 -Edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers

    Energy Technology Data Exchange (ETDEWEB)

    Van Kuiken, Benjamin E.; Valiev, Marat; Daifuku, Stephanie L.; Bannan, Caitlin; Strader, Matthew L.; Cho, Hana; Huse, Nils; Schoenlein, Robert W.; Govind, Niranjan; Khalil, Munira

    2013-05-30

    Ruthenium L3-edge X-ray absorption (XA) spectroscopy probes unoccupied 4d orbitals of the metal atom and is increasingly being used to investigate the local electronic structure in ground and excited electronic states of Ru complexes. The simultaneous development of computational tools for simulating Ru L3-edge spectra is crucial for interpreting the spectral features at a molecular level. This study demonstrates that time-dependent density functional theory (TDDFT) is a viable and predictive tool for simulating ruthenium L3-edge XA spectroscopy. We systematically investigate the effects of exchange correlation functional and implicit and explicit solvent interactions on a series of RuII and RuIII complexes in their ground and electronic excited states. The TDDFT simulations reproduce all of the experimentally observed features in Ru L3-edge XA spectra within the experimental resolution (0.4 eV). Our simulations identify ligand-specific charge transfer features in complicated Ru L3-edge spectra of [Ru(CN)6]4- and RuII polypyridyl complexes illustrating the advantage of using TDDFT in complex systems. We conclude that the B3LYP functional most accurately predicts the transition energies of charge transfer features in these systems. We use our TDDFT approach to simulate experimental Ru L3-edge XA spectra of transition metal mixed-valence dimers of the form [(NC)5MII-CN-RuIII(NH3)5] (where M = Fe or Ru) dissolved in water. Our study determines the spectral signatures of electron delocalization in Ru L3-edge XA spectra. We find that the inclusion of explicit solvent molecules is necessary for reproducing the spectral features and the experimentally determined valencies in these mixed-valence complexes. This study validates the use of TDDFT for simulating Ru 2p excitations using popular quantum chemistry codes and providing a powerful interpretive tool for equilibrium and ultrafast Ru L3-edge XA spectroscopy.

  11. Beyond Born-Oppenheimer theory for ab initio constructed diabatic potential energy surfaces of singlet H3+ to study reaction dynamics using coupled 3D time-dependent wave-packet approach.

    Science.gov (United States)

    Ghosh, Sandip; Mukherjee, Saikat; Mukherjee, Bijit; Mandal, Souvik; Sharma, Rahul; Chaudhury, Pinaki; Adhikari, Satrajit

    2017-08-21

    The workability of beyond Born-Oppenheimer theory to construct diabatic potential energy surfaces (PESs) of a charge transfer atom-diatom collision process has been explored by performing scattering calculations to extract accurate integral cross sections (ICSs) and rate constants for comparison with most recent experimental quantities. We calculate non-adiabatic coupling terms among the lowest three singlet states of H 3 + system (1 1 A ' , 2 1 A ' , and 3 1 A ' ) using MRCI level of calculation and solve the adiabatic-diabatic transformation equation to formulate the diabatic Hamiltonian matrix of the same process [S. Mukherjee et al., J. Chem. Phys. 141, 204306 (2014)] for the entire region of nuclear configuration space. The nonadiabatic effects in the D + + H 2 reaction has been studied by implementing the coupled 3D time-dependent wave packet formalism in hyperspherical coordinates [S. Adhikari and A. J. C. Varandas, Comput. Phys. Commun. 184, 270 (2013)] with zero and non-zero total angular momentum (J) on such newly constructed accurate (ab initio) diabatic PESs of H 3 + . We have depicted the convergence profiles of reaction probabilities for the reactive non-charge transfer, non-reactive charge transfer, and reactive charge transfer processes for different collisional energies with respect to the helicity (K) and total angular momentum (J) quantum numbers. Finally, total and state-to-state ICSs are calculated as a function of collision energy for the initial rovibrational state (v = 0, j = 0) of the H 2 molecule, and consequently, those quantities are compared with previous theoretical and experimental results.

  12. Time-dependent density functional theory/discrete reaction field spectra of open shell systems: The visual spectrum of [FeIII(PyPepS)2]- in aqueous solution.

    Science.gov (United States)

    van Duijnen, Piet Th; Greene, Shannon N; Richards, Nigel G J

    2007-07-28

    We report the calculated visible spectrum of [FeIII(PyPepS)2]- in aqueous solution. From all-classical molecular dynamics simulations on the solute and 200 water molecules with a polarizable force field, 25 solute/solvent configurations were chosen at random from a 50 ps production run and subjected the systems to calculations using time-dependent density functional theory (TD-DFT) for the solute, combined with a solvation model in which the water molecules carry charges and polarizabilities. In each calculation the first 60 excited states were collected in order to span the experimental spectrum. Since the solute has a doublet ground state several excitations to states are of type "three electrons in three orbitals," each of which gives rise to a manifold of a quartet and two doublet states which cannot properly be represented by single Slater determinants. We applied a tentative scheme to analyze this type of spin contamination in terms of Delta and Delta transitions between the same orbital pairs. Assuming the associated states as pure single determinants obtained from restricted calculations, we construct conformation state functions (CFSs), i.e., eigenfunctions of the Hamiltonian Sz and S2, for the two doublets and the quartet for each Delta,Delta pair, the necessary parameters coming from regular and spin-flip calculations. It appears that the lower final states remain where they were originally calculated, while the higher states move up by some tenths of an eV. In this case filtering out these higher states gives a spectrum that compares very well with experiment, but nevertheless we suggest investigating a possible (re)formulation of TD-DFT in terms of CFSs rather than determinants.

  13. 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.”

  14. Testing rank-dependent utility theory for health outcomes.

    Science.gov (United States)

    Oliver, Adam

    2003-10-01

    Systematic violations of expected utility theory (EU) have been reported in the context of both money and health outcomes. Rank-dependent utility theory (RDU) is currently the most popular and influential alternative theory of choice under circumstances of risk. This paper reports a test of the descriptive performance of RDU compared to EU in the context of health. When one of the options is certain, violations of EU that can be explained by RDU are found. When both options are risky, no evidence that RDU is a descriptive improvement over EU is found, though this finding may be due to the low power of the tests. Copyright 2002 John Wiley & Sons, Ltd.

  15. Time-dependent angularly averaged inverse transport

    International Nuclear Information System (INIS)

    Bal, Guillaume; Jollivet, Alexandre

    2009-01-01

    This paper concerns the reconstruction of the absorption and scattering parameters in a time-dependent linear transport equation from knowledge of angularly averaged measurements performed at the boundary of a domain of interest. Such measurement settings find applications in medical and geophysical imaging. We show that the absorption coefficient and the spatial component of the scattering coefficient are uniquely determined by such measurements. We obtain stability results on the reconstruction of the absorption and scattering parameters with respect to the measured albedo operator. The stability results are obtained by a precise decomposition of the measurements into components with different singular behavior in the time domain

  16. Vehicle routing with stochastic time-dependent travel times

    NARCIS (Netherlands)

    Lecluyse, C.; Woensel, van T.; Peremans, H.

    2009-01-01

    Assigning and scheduling vehicle routes in a stochastic time-dependent environment is a crucial management problem. The assumption that in a real-life environment everything goes according to an a priori determined static schedule is unrealistic. Our methodology builds on earlier work in which the

  17. Vehicle routing with stochastic time-dependent travel times

    NARCIS (Netherlands)

    Lecluyse, C.; Woensel, van T.; Peremans, H.

    2007-01-01

    Assigning and scheduling vehicle routes in a stochastic time-dependent environment is a crucial management problem. The assumption that in a real-life environment everything goes according to an a priori determined static schedule is unrealistic. Our methodology builds on earlier work in which the

  18. 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.

  19. Dedicated clock/timing-circuit theories of time perception and timed performance

    NARCIS (Netherlands)

    van Rijn, Hedderik; Gu, Bon-Mi; Meck, Warren H

    2014-01-01

    Scalar Timing Theory (an information-processing version of Scalar Expectancy Theory) and its evolution into the neurobiologically plausible Striatal Beat-Frequency (SBF) theory of interval timing are reviewed. These pacemaker/accumulator or oscillation/coincidence detection models are then

  20. A nanoscale temperature-dependent heterogeneous nucleation theory

    International Nuclear Information System (INIS)

    Cao, Y. Y.; Yang, G. W.

    2015-01-01

    Classical nucleation theory relies on the hypothetical equilibrium of the whole nucleation system, and neglects the thermal fluctuations of the surface; this is because the high entropic gains of the (thermodynamically extensive) surface would lead to multiple stable states. In fact, at the nanometer scale, the entropic gains of the surface are high enough to destroy the stability of the thermal equilibrium during nucleation, comparing with the whole system. We developed a temperature-dependent nucleation theory to elucidate the heterogeneous nucleation process, by considering the thermal fluctuations based on classical nucleation theory. It was found that the temperature not only affected the phase transformation, but also influenced the surface energy of the nuclei. With changes in the Gibbs free energy barrier, nucleation behaviors, such as the nucleation rate and the critical radius of the nuclei, showed temperature-dependent characteristics that were different from those predicted by classical nucleation theory. The temperature-dependent surface energy density of a nucleus was deduced based on our theoretical model. The agreement between the theoretical and experimental results suggested that the developed nucleation theory has the potential to contribute to the understanding and design of heterogeneous nucleation at the nanoscale

  1. Time dependent fracture and cohesive zones

    Science.gov (United States)

    Knauss, W. G.

    1993-01-01

    This presentation is concerned with the fracture response of materials which develop cohesive or bridging zones at crack tips. Of special interest are concerns regarding crack stability as a function of the law which governs the interrelation between the displacement(s) or strain across these zones and the corresponding holding tractions. It is found that for some materials unstable crack growth can occur, even before the crack tip has experienced a critical COD or strain across the crack, while for others a critical COD will guarantee the onset of fracture. Also shown are results for a rate dependent nonlinear material model for the region inside of a craze for exploring time dependent crack propagation of rate sensitive materials.

  2. Meson theory of charge-dependent nuclear forces. Chapter 10

    International Nuclear Information System (INIS)

    Henley, E.M.; Miller, G.A.

    1979-01-01

    Although the charge dependence is a small effect it is a useful probe for nuclear structure and forces details. The authors are primarily concerned with the short-range meson-theoretic origin of these forces. They discuss recent experimental and theoretical advances and give applications and possible tests of the theory. (D.H.)

  3. Time dependent variational method in quantum mechanics

    International Nuclear Information System (INIS)

    Torres del Castillo, G.F.

    1987-01-01

    Using the fact that the solutions to the time-dependent Schodinger equation can be obtained from a variational principle, by restricting the evolution of the state vector to some surface in the corresponding Hilbert space, approximations to the exact solutions can be obtained, which are determined by equations similar to Hamilton's equations. It is shown that, in order for the approximate evolution to be well defined on a given surface, the imaginary part of the inner product restricted to the surface must be non-singular. (author)

  4. 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

  5. Narayanaswamy's 1971 aging theory and material time

    Science.gov (United States)

    Dyre, Jeppe C.

    2015-09-01

    The Bochkov-Kuzovlev nonlinear fluctuation-dissipation theorem is used to derive Narayanaswamy's phenomenological theory of physical aging, in which this highly nonlinear phenomenon is described by a linear material-time convolution integral. A characteristic property of the Narayanaswamy aging description is material-time translational invariance, which is here taken as the basic assumption of the derivation. It is shown that only one possible definition of the material time obeys this invariance, namely, the square of the distance travelled from a configuration of the system far back in time. The paper concludes with suggestions for computer simulations that test for consequences of material-time translational invariance. One of these is the "unique-triangles property" according to which any three points on the system's path form a triangle such that two side lengths determine the third; this is equivalent to the well-known triangular relation for time-autocorrelation functions of aging spin glasses [L. F. Cugliandolo and J. Kurchan, J. Phys. A: Math. Gen. 27, 5749 (1994)]. The unique-triangles property implies a simple geometric interpretation of out-of-equilibrium time-autocorrelation functions, which extends to aging a previously proposed framework for such functions in equilibrium [J. C. Dyre, e-print arXiv:cond-mat/9712222 (1997)].

  6. 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.

  7. 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).

  8. Theory of Time beyond the standard model

    International Nuclear Information System (INIS)

    Poliakov, Eugene S.

    2008-01-01

    A frame of non-uniform time is discussed. A concept of 'flow of time' is presented. The principle of time relativity in analogy with Galilean principle of relativity is set. Equivalence principle is set to state that the outcome of non-uniform time in an inertial frame of reference is equivalent to the outcome of a fictitious gravity force external to the frame of reference. Thus it is flow of time that causes gravity rather than mass. The latter is compared to experimental data achieving precision of up to 0.0003%. It is shown that the law of energy conservation is inapplicable to the frames of non-uniform time. A theoretical model of a physical entity (point mass, photon) travelling in the field of non-uniform time is considered. A generalized law that allows the flow of time to replace classical energy conservation is introduced on the basis of the experiment of Pound and Rebka. It is shown that linear dependence of flow of time on spatial coordinate conforms the inverse square law of universal gravitation and Keplerian mechanics. Momentum is shown to still be conserved

  9. 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)

  10. System reliability time-dependent models

    International Nuclear Information System (INIS)

    Debernardo, H.D.

    1991-06-01

    A probabilistic methodology for safety system technical specification evaluation was developed. The method for Surveillance Test Interval (S.T.I.) evaluation basically means an optimization of S.T.I. of most important system's periodically tested components. For Allowed Outage Time (A.O.T.) calculations, the method uses system reliability time-dependent models (A computer code called FRANTIC III). A new approximation, which was called Independent Minimal Cut Sets (A.C.I.), to compute system unavailability was also developed. This approximation is better than Rare Event Approximation (A.E.R.) and the extra computing cost is neglectible. A.C.I. was joined to FRANTIC III to replace A.E.R. on future applications. The case study evaluations verified that this methodology provides a useful probabilistic assessment of surveillance test intervals and allowed outage times for many plant components. The studied system is a typical configuration of nuclear power plant safety systems (two of three logic). Because of the good results, these procedures will be used by the Argentine nuclear regulatory authorities in evaluation of technical specification of Atucha I and Embalse nuclear power plant safety systems. (Author) [es

  11. First passage time problems in time-dependent fields

    International Nuclear Information System (INIS)

    Fletcher, J.E.; Havlin, S.; Weiss, G.H.

    1988-01-01

    This paper discusses the simplest first passage time problems for random walks and diffusion processes on a line segment. When a diffusing particle moves in a time-varying field, use of the adjoint equation does not lead to any simplification in the calculation of moments of the first passage time as is the case for diffusion in a time-invariant field. We show that for a discrete random walk in the presence of a sinusoidally varying field there is a resonant frequency omega* for which the mean residence time on the line segment in a minimum. It is shown that for a random walk on a line segment of length L the mean residence time goes like L 2 for large L when omega omega*, but when omega = omega* the dependence is proportional to L. The results of our simulation are numerical, but can be regarded as exact. Qualitatively similar results are shown to hold for diffusion processes by a perturbation expansion in powers of a dimensionless velocity. These results are extended to higher values of this parameter by a numerical solution of the forward equation

  12. Time-dependent radioactivity distribution in MAFF

    International Nuclear Information System (INIS)

    Nebel, F.; Zech, E.; Faestermann, T.; Kruecken, R.; Maier-Komor, P.; Assmann, W.; Szerypo, J.; Gross, M.; Kester, O.; Thirolf, P.G.; Groetzschel, R.

    2006-01-01

    The Munich Accelerator for Fission Fragments is planned to be installed at the FRM II in Garching. It will operate a uranium-carbide-loaded graphite matrix as a target for neutron-induced fission. The radioactive reaction fragments leave the ion source as both, atoms and ions. For radiation safety it is imperative to have a basic understanding of the fragment distribution within the beam line. Atoms leaving the graphite matrix will spread like a gas and stick to surfaces depending on their species. A probabilistic Monte-Carlo approach is used to predict the surface coating of internal surfaces of the beam line for all fission nuclides. To decrease calculation time, the problem is reduced to two dimensions with the surface areas being a measure for the probability, that they are hit by a particle. The program is completely time dependent to implement radioactive decay. Ions leaving the fission ion source are transported by electrostatic means towards the mass pre-separator, a low-resolution dipole magnet with a complex slit system in the focal plane. All unwanted ions are stopped at the slits, resulting in a high level of radioactive contamination. While it is advantageous for shielding purposes to have the majority of the contamination in one point, precautions must be taken to ensure that it stays that way. Material corrosion caused by sputtering will release previously implanted radionuclides. To reduce this effect, different methods are under investigation, one of which is changing the slit geometry. The considered designs will be described and experimental results will be shown

  13. Space-Time Diffeomorphisms in Noncommutative Gauge Theories

    Directory of Open Access Journals (Sweden)

    L. Román Juarez

    2008-07-01

    Full Text Available In previous work [Rosenbaum M. et al., J. Phys. A: Math. Theor. 40 (2007, 10367–10382] we have shown how for canonical parametrized field theories, where space-time is placed on the same footing as the other fields in the theory, the representation of space-time diffeomorphisms provides a very convenient scheme for analyzing the induced twisted deformation of these diffeomorphisms, as a result of the space-time noncommutativity. However, for gauge field theories (and of course also for canonical geometrodynamics where the Poisson brackets of the constraints explicitely depend on the embedding variables, this Poisson algebra cannot be connected directly with a representation of the complete Lie algebra of space-time diffeomorphisms, because not all the field variables turn out to have a dynamical character [Isham C.J., Kuchar K.V., Ann. Physics 164 (1985, 288–315, 316–333]. Nonetheless, such an homomorphic mapping can be recuperated by first modifying the original action and then adding additional constraints in the formalism in order to retrieve the original theory, as shown by Kuchar and Stone for the case of the parametrized Maxwell field in [Kuchar K.V., Stone S.L., Classical Quantum Gravity 4 (1987, 319–328]. Making use of a combination of all of these ideas, we are therefore able to apply our canonical reparametrization approach in order to derive the deformed Lie algebra of the noncommutative space-time diffeomorphisms as well as to consider how gauge transformations act on the twisted algebras of gauge and particle fields. Thus, hopefully, adding clarification on some outstanding issues in the literature concerning the symmetries for gauge theories in noncommutative space-times.

  14. 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

  15. Quantum field theory in flat Robertson-Walker space-time functional Schrodinger picture

    International Nuclear Information System (INIS)

    Pi, S.Y.

    1990-01-01

    Quantum field theory in Robertson-Walker space-time is intrinsically time-dependent and the functional Schrodinger picture provides a useful description. This paper discusses free and self-interacting bosonic quantum field theories: Schrodinger picture quantization, time-dependent Gaussian approximations based on variational principles describing time evolution of pure and mixed states, and renormalizability of the Schrodinger picture. The technique introduced can be used to study various dynamical questions in early universe processes

  16. Quantum field theory in flat Robertson-Walker space-time functional Schroedinger picture

    International Nuclear Information System (INIS)

    Pi, S.Y.

    1989-01-01

    Quantum field theory in Robertson-Walker space-time is intrinsically time-dependent and the functional Schroedinger picture provides a useful description. We discuss free and self-interacting bosonic quantum field theories: Schroedinger picture quantization, time-dependent Gaussian approximations based on variational principles describing time evolution of pure and mixed states, and renormalizability of the Schroedinger picture. The techniques introduced can be used to study various dynamical questions in early universe processes. (author)

  17. On particle creation by a time-dependent scalar field

    International Nuclear Information System (INIS)

    Dolgov, A.D.; Kirilova, D.P.

    1989-01-01

    The probability of particles creation by a homogeneous scalar field Χ (t) is calculated. Explicit analytical expressions are obtained in two limiting cases in the quasiclassical approximation and in the framework of perturbation theory. In the case when the mass of the created particles is defined by the time-dependent field Χ (t) according to the expression g Χ (t) Ψ-barΨ, where Χ (t) =Χ 0 cos (ωt), it is shown that the creation probability is suppresed not exponentially, but as ω 1/2 . Some cosmological consequences of the results are discussed. 13 refs

  18. 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.

  19. Deformation aspects of time dependent fracture

    International Nuclear Information System (INIS)

    Li, C.Y.; Turner, A.P.L.; Diercks, D.R.; Laird, C.; Langdon, T.G.; Nix, W.D.; Swindeman, R.; Wolfer, W.G.; Woodford, D.A.

    1979-01-01

    For all metallic materials, particularly at elevated temperatures, deformation plays an important role in fracture. On the macro-continuum level, the inelastic deformation behavior of the material determines how stress is distributed in the body and thus determines the driving force for fracture. At the micro-continuum level, inelastic deformation alters the elastic stress singularity at the crack tip and so determines the local environment in which crack advance takes place. At the microscopic and mechanistic level, there are many possibilities for the mechanisms of deformation to be related to those for crack initiation and growth. At elevated temperatures, inelastic deformation in metallic systems is time dependent so that the distribution of stress in a body will vary with time, affecting conditions for crack initiation and propagation. Creep deformation can reduce the tendency for fracture by relaxing the stresses at geometric stress concentrations. It can also, under suitable constraints, cause a concentration of stresses at specific loading points as a result of relaxation elsewhere in the body. A combination of deformation and unequal heating, as in welding, can generate large residual stress which cannot be predicted from the external loads on the body. Acceleration of deformation by raising the temperature can be an effective way to relieve such residual stresses

  20. Time-dependent correlations in electricity markets

    International Nuclear Information System (INIS)

    Alvarez-Ramirez, Jose; Escarela-Perez, Rafael

    2010-01-01

    In the last years, many electricity markets were subjected to deregulated operation where prices are set by the action of market participants. In this form, producers and consumers rely on demand and price forecasts to decide their bidding strategies, allocate assets, negotiate bilateral contracts, hedge risks, and plan facility investments. A basic feature of efficient market hypothesis is the absence of correlations between price increments over any time scale leading to random walk-type behavior of prices, so arbitrage is not possible. However, recent studies have suggested that this is not the case and correlations are present in the behavior of diverse electricity markets. In this paper, a temporal quantification of electricity market correlations is made by means of detrended fluctuation and Allan analyses. The approach is applied to two Canadian electricity markets, Ontario and Alberta. The results show the existence of correlations in both demand and prices, exhibiting complex time-dependent behavior with lower correlations in winter while higher in summer. Relatively steady annual cycles in demand but unstable cycles in prices are detected. On the other hand, the more significant nonlinear effects (measured in terms of a multifractality index) are found for winter months, while the converse behavior is displayed during the summer period. In terms of forecasting models, our results suggest that nonlinear recursive models (e.g., feedback NNs) should be used for accurate day-ahead price estimation. In contrast, linear models can suffice for demand forecasting purposes. (author)

  1. Variational derivation of a time-dependent Hartree-Fock Hamiltonian

    International Nuclear Information System (INIS)

    Lichtner, P.C.; Griffin, J.J.; Schultheis, H.; Schultheis, R.; Volkov, A.B.

    1979-01-01

    The variational derivation of the time-dependent Hartree-Fock equation is reviewed. When norm-violating variations are included, a unique time-dependent Hartree-Fock Hamiltonian, which differs from that customarily used in time-dependent Hartree-Fock analyses, is implied. This variationally ''true'' Hartree-Fock Hamiltonian has the same expectation value as the exact Hamiltonian, equal to the average energy of the system. Since this quantity remains constant under time-dependent Hartree-Fock time evolution, we suggest the label ''constant '' for this form of time-dependent Hartree-Fock theory

  2. From secure dependency to attachment: Mary Ainsworth's integration of Blatz's security theory into Bowlby's attachment theory.

    Science.gov (United States)

    van Rosmalen, Lenny; van der Horst, Frank C P; van der Veer, René

    2016-02-01

    John Bowlby is generally regarded as the founder of attachment theory, with the help of Mary Ainsworth. Through her Uganda and Baltimore studies Ainsworth provided empirical evidence for attachment theory, and she contributed the notion of the secure base and exploratory behavior, the Strange Situation Procedure and its classification system, and the notion of maternal sensitivity. On closer scrutiny, many of these contributions appear to be heavily influenced by William Blatz and his security theory. Even though Blatz's influence on Ainsworth has been generally acknowledged, this article, partly based on understudied correspondence from several personal archives, is the first to show which specific parts of attachment theory can be traced back directly to Blatz and his security theory. When Ainsworth started working with Bowlby in the 1950s, around the time he turned to evolutionary theory for an explanation of his findings, she integrated much of Blatzian security theory into Bowlby's theory in the making and used her theoretical and practical experience to enrich attachment theory. Even though Blatz is hardly mentioned nowadays, several of his ideas live on in attachment theory. (c) 2016 APA, all rights reserved).

  3. NON-EXPECTED UTILITY THEORIES: WEIGHTED EXPECTED, RANK DEPENDENT, AND CUMULATIVE PROSPECT THEORY UTILITY

    OpenAIRE

    Tuthill, Jonathan W.; Frechette, Darren L.

    2002-01-01

    This paper discusses some of the failings of expected utility including the Allais paradox and expected utility's inadequate one dimensional characterization of risk. Three alternatives to expected utility are discussed at length; weighted expected utility, rank dependent utility, and cumulative prospect theory. Each alternative is capable of explaining Allais paradox type problems and permits more sophisticated multi dimensional risk preferences.

  4. Time-dependent importance sampling in semiclassical initial value representation calculations for time correlation functions.

    Science.gov (United States)

    Tao, Guohua; Miller, William H

    2011-07-14

    An efficient time-dependent importance sampling method is developed for the Monte Carlo calculation of time correlation functions via the initial value representation (IVR) of semiclassical (SC) theory. A prefactor-free time-dependent sampling function weights the importance of a trajectory based on the magnitude of its contribution to the time correlation function, and global trial moves are used to facilitate the efficient sampling the phase space of initial conditions. The method can be generally applied to sampling rare events efficiently while avoiding being trapped in a local region of the phase space. Results presented in the paper for two system-bath models demonstrate the efficiency of this new importance sampling method for full SC-IVR calculations.

  5. Criticality problems in energy dependent neutron transport theory

    International Nuclear Information System (INIS)

    Victory, H.D. Jr.

    1979-01-01

    The criticality problem is considered for energy dependent neutron transport in an isotropically scattering, homogeneous slab. Under a positivity assumption on the scattering kernel, an expression can be found relating the thickness of the slab to a parameter characterizing production by fission. This is accomplished by exploiting the Perron-Frobenius-Jentsch characterization of positive operators (i.e. those leaving invariant a normal, reproducing cone in a Banach space). It is pointed out that those techniques work for classes of multigroup problems were the Case singular eigenfunction approach is not as feasible as in the one-group theory, which is also analyzed

  6. Dedicated clock/timing-circuit theories of time perception and timed performance.

    Science.gov (United States)

    van Rijn, Hedderik; Gu, Bon-Mi; Meck, Warren H

    2014-01-01

    Scalar Timing Theory (an information-processing version of Scalar Expectancy Theory) and its evolution into the neurobiologically plausible Striatal Beat-Frequency (SBF) theory of interval timing are reviewed. These pacemaker/accumulator or oscillation/coincidence detection models are then integrated with the Adaptive Control of Thought-Rational (ACT-R) cognitive architecture as dedicated timing modules that are able to make use of the memory and decision-making mechanisms contained in ACT-R. The different predictions made by the incorporation of these timing modules into ACT-R are discussed as well as the potential limitations. Novel implementations of the original SBF model that allow it to be incorporated into ACT-R in a more fundamental fashion than the earlier simulations of Scalar Timing Theory are also considered in conjunction with the proposed properties and neural correlates of the "internal clock".

  7. On time-dependent Hamiltonian realizations of planar and nonplanar systems

    Science.gov (United States)

    Esen, Oğul; Guha, Partha

    2018-04-01

    In this paper, we elucidate the key role played by the cosymplectic geometry in the theory of time dependent Hamiltonian systems in 2 D. We generalize the cosymplectic structures to time-dependent Nambu-Poisson Hamiltonian systems and corresponding Jacobi's last multiplier for 3 D systems. We illustrate our constructions with various examples.

  8. On the time-dependent radiative transfer in photospheric plasmas

    International Nuclear Information System (INIS)

    Schultz, A.L.; Schweizer, M.A.

    1987-01-01

    The paper is the second of a series investigating time-dependent radiative transfer processes of x-rays in photospheric plasmas. A quantitative discussion is presented of analytical results derived earlier along with a comparison with Monte Carlo simulations. The geometry considered is a homogeneous plasma ball with radius R. The source is concentrated on a concentric shell with radius r 0 < R. Point sources at the centre of the ball or semi-infinite geometries are discussed as limiting cases. Diffusion profiles are given for every scattering order and the total profile appears as the sum over these individual profiles. The comparison with Monte Carlo results is used to test the accuracy of the analytical approach and to adjust the time profiles of the first few scattering orders. The analytical theory yields good results over a wide range of situations. (author)

  9. Gadamer's Hermeneutic Contribution to a Theory of Time ...

    African Journals Online (AJOL)

    denise

    The play of a work of art and a festival provide examples of ways in which aesthetic experience is fundamentally a source of our consciousness of time.9. Drawing on the themes of Gadamer's aesthetic theory, we can thus delineate the basic themes of. Gadamer's theory of time-consciousness: a theory that locates Gadamer ...

  10. On single-time reduction in quantum field theory

    International Nuclear Information System (INIS)

    Arkhipov, A.A.

    1984-01-01

    It is shown, how the causality and spectrality properties in qUantum field theory may help one to carry out a single-time reduction of the Bethe-Salpeter wave fUnction. The single-time reduction technique is not based on any concrete model of the quantum field theory. Axiomatic formulations underline the quantum field theory

  11. Entanglement entropy with a time-dependent Hamiltonian

    Science.gov (United States)

    Sivaramakrishnan, Allic

    2018-03-01

    The time evolution of entanglement tracks how information propagates in interacting quantum systems. We study entanglement entropy in CFT2 with a time-dependent Hamiltonian. We perturb by operators with time-dependent source functions and use the replica trick to calculate higher-order corrections to entanglement entropy. At first order, we compute the correction due to a metric perturbation in AdS3/CFT2 and find agreement on both sides of the duality. Past first order, we find evidence of a universal structure of entanglement propagation to all orders. The central feature is that interactions entangle unentangled excitations. Entanglement propagates according to "entanglement diagrams," proposed structures that are motivated by accessory spacetime diagrams for real-time perturbation theory. To illustrate the mechanisms involved, we compute higher-order corrections to free fermion entanglement entropy. We identify an unentangled operator, one which does not change the entanglement entropy to any order. Then, we introduce an interaction and find it changes entanglement entropy by entangling the unentangled excitations. The entanglement propagates in line with our conjecture. We compute several entanglement diagrams. We provide tools to simplify the computation of loop entanglement diagrams, which probe UV effects in entanglement propagation in CFT and holography.

  12. The effect of oxide shell thickness on the structural, electronic, and optical properties of Si-SiO{sub 2} core-shell nano-crystals: A (time dependent)density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Nazemi, Sanaz, E-mail: s.nazemi@ut.ac.ir, E-mail: pourfath@ut.ac.ir; Soleimani, Ebrahim Asl [School of Electrical and Computer Engineering, University of Tehran, Tehran 14395-515 (Iran, Islamic Republic of); Pourfath, Mahdi, E-mail: s.nazemi@ut.ac.ir, E-mail: pourfath@ut.ac.ir [School of Electrical and Computer Engineering, University of Tehran, Tehran 14395-515 (Iran, Islamic Republic of); Institute for Microelectronics, Technische Universität Wien, Wien A-1040 (Austria); Kosina, Hans [Institute for Microelectronics, Technische Universität Wien, Wien A-1040 (Austria)

    2016-04-14

    Due to their tunable properties, silicon nano-crystals (NC) are currently being investigated. Quantum confinement can generally be employed for size-dependent band-gap tuning at dimensions smaller than the Bohr radius (∼5 nm for silicon). At the nano-meter scale, however, increased surface-to-volume ratio makes the surface effects dominant. Specifically, in Si-SiO{sub 2} core-shell semiconductor NCs the interfacial transition layer causes peculiar electronic and optical properties, because of the co-existence of intermediate oxidation states of silicon (Si{sup n+}, n = 0–4). Due to the presence of the many factors involved, a comprehensive understanding of the optical properties of these NCs has not yet been achieved. In this work, Si-SiO{sub 2} NCs with a diameter of 1.1 nm and covered by amorphous oxide shells with thicknesses between 2.5 and 4.75 Å are comprehensively studied, employing density functional theory calculations. It is shown that with increased oxide shell thickness, the low-energy part of the optical transition spectrum of the NC is red shifted and attenuated. Moreover, the absorption coefficient is increased in the high-energy part of the spectrum which corresponds to SiO{sub 2} transitions. Structural examinations indicate a larger compressive stress on the central silicon cluster with a thicker oxide shell. Examination of the local density of states reveals the migration of frontier molecular orbitals from the oxide shell into the silicon core with the increase of silica shell thickness. The optical and electrical properties are explained through the analysis of the density of states and the spatial distribution of silicon sub-oxide species.

  13. Time dependence of vacuum arc parameters

    International Nuclear Information System (INIS)

    Anders, A.; Anders, S.; Brown, I.G.

    1993-01-01

    Time-resolved investigations of the expanded plasma of vacuum arc cathode spots are described, including the study of the ion charge state distribution, the random cathode spot motion, and the crater formation. It was found that the ion charge state distribution changes over a time scale on the order of hundreds of microseconds. For the random spot motion two time scales were observed: a very short spot residence time of tens of nanoseconds which gives, combined with the step width, the diffusion parameter of the random motion, and a longer time scale on the order of 100 μs during which the diffusion parameter changes. Crater formation studies by scanning electron microscopy indicate the occurrence of larger craters at the end of crater chains. The existence of a time scale, much longer than the elementary times for crater formation and spot residence, can be explained by local heat accumulation

  14. Goedel, Penrose, anti-Mach: extra supersymmetries of time-dependent plane waves

    International Nuclear Information System (INIS)

    Blau, Matthias; O'Loughlin, Martin; Meessen, Patrick

    2003-01-01

    We prove that M-theory plane waves with extra supersymmetries are necessarily homogeneous (but possibly time-dependent), and we show by explicit construction that such time-dependent plane waves can admit extra supersymmetries. To that end we study the Penrose limits of Goedel-like metrics, show that the Penrose limit of the M-theory Goedel metric (with 20 supercharges) is generically a time-dependent homogeneous plane wave of the anti-Mach type, and display the four extra Killings spinors in that case. We conclude with some general remarks on the Killing spinor equations for homogeneous plane waves. (author)

  15. Goedel, Penrose, anti-Mach: extra supersymmetries of time-dependent plane waves

    Energy Technology Data Exchange (ETDEWEB)

    Blau, Matthias; O' Loughlin, Martin; Meessen, Patrick [SISSA/ISAS, Via Beirut 2-4, 34014 Trieste (Italy)]. E-mail: meessen@sissa.it

    2003-09-01

    We prove that M-theory plane waves with extra supersymmetries are necessarily homogeneous (but possibly time-dependent), and we show by explicit construction that such time-dependent plane waves can admit extra supersymmetries. To that end we study the Penrose limits of Goedel-like metrics, show that the Penrose limit of the M-theory Goedel metric (with 20 supercharges) is generically a time-dependent homogeneous plane wave of the anti-Mach type, and display the four extra Killings spinors in that case. We conclude with some general remarks on the Killing spinor equations for homogeneous plane waves. (author)

  16. Load Dependent Lead Times and Sustainability

    DEFF Research Database (Denmark)

    Pahl, Julia; Voss, Stefan

    2016-01-01

    to prevent decreased quality or waste of production parts and products. This gains importance because waiting times imply longer lead times charging the production system with work in process inventories. Longer lead times can lead to quality losses due to depreciation, so that parts need to be reworked...... if possible or discarded. But return flows of products for rework or remanufacturing actions significantly complicate the production planning process. We analyze sustainability options with respect to lead time management by formulating a comprehensive mathematical model. We consider a deterministic, mixed...

  17. Production Planning with Load Dependent Lead Times

    DEFF Research Database (Denmark)

    Pahl, Julia

    2005-01-01

    Lead times impact the performance of the supply chain significantly. Although there is a large literature concerning queuing models for the analysis of the relationship between capacity utilization and lead times, and there is a substantial literature concerning control and order release policies...... that take lead times into consideration, there have been only few papers describing models at the aggregate planning level that recognize the relationship between the planned utilization of capacity and lead times. In this paper we provide an in-depth discussion of the state-of-the art in this literature......, with particular attention to those models that are appropriate at the aggregate planning level....

  18. Relativity theory and time perception: single or multiple clocks?

    Science.gov (United States)

    Buhusi, Catalin V; Meck, Warren H

    2009-07-22

    Current theories of interval timing assume that humans and other animals time as if using a single, absolute stopwatch that can be stopped or reset on command. Here we evaluate the alternative view that psychological time is represented by multiple clocks, and that these clocks create separate temporal contexts by which duration is judged in a relative manner. Two predictions of the multiple-clock hypothesis were tested. First, that the multiple clocks can be manipulated (stopped and/or reset) independently. Second, that an event of a given physical duration would be perceived as having different durations in different temporal contexts, i.e., would be judged differently by each clock. Rats were trained to time three durations (e.g., 10, 30, and 90 s). When timing was interrupted by an unexpected gap in the signal, rats reset the clock used to time the "short" duration, stopped the "medium" duration clock, and continued to run the "long" duration clock. When the duration of the gap was manipulated, the rats reset these clocks in a hierarchical order, first the "short", then the "medium", and finally the "long" clock. Quantitative modeling assuming re-allocation of cognitive resources in proportion to the relative duration of the gap to the multiple, simultaneously timed event durations was used to account for the results. These results indicate that the three event durations were effectively timed by separate clocks operated independently, and that the same gap duration was judged relative to these three temporal contexts. Results suggest that the brain processes the duration of an event in a manner similar to Einstein's special relativity theory: A given time interval is registered differently by independent clocks dependent upon the context.

  19. Relativity theory and time perception: single or multiple clocks?

    Directory of Open Access Journals (Sweden)

    Catalin V Buhusi

    2009-07-01

    Full Text Available Current theories of interval timing assume that humans and other animals time as if using a single, absolute stopwatch that can be stopped or reset on command. Here we evaluate the alternative view that psychological time is represented by multiple clocks, and that these clocks create separate temporal contexts by which duration is judged in a relative manner. Two predictions of the multiple-clock hypothesis were tested. First, that the multiple clocks can be manipulated (stopped and/or reset independently. Second, that an event of a given physical duration would be perceived as having different durations in different temporal contexts, i.e., would be judged differently by each clock.Rats were trained to time three durations (e.g., 10, 30, and 90 s. When timing was interrupted by an unexpected gap in the signal, rats reset the clock used to time the "short" duration, stopped the "medium" duration clock, and continued to run the "long" duration clock. When the duration of the gap was manipulated, the rats reset these clocks in a hierarchical order, first the "short", then the "medium", and finally the "long" clock. Quantitative modeling assuming re-allocation of cognitive resources in proportion to the relative duration of the gap to the multiple, simultaneously timed event durations was used to account for the results.These results indicate that the three event durations were effectively timed by separate clocks operated independently, and that the same gap duration was judged relative to these three temporal contexts. Results suggest that the brain processes the duration of an event in a manner similar to Einstein's special relativity theory: A given time interval is registered differently by independent clocks dependent upon the context.

  20. Time in Quantum Cosmology of FRW f(R Theories

    Directory of Open Access Journals (Sweden)

    C. Ramírez

    2018-01-01

    Full Text Available The time problem is a problem of canonical quantum gravity that has long been known about; it is related to the relativistic invariance and the consequent absence of an explicit time variable in the quantum equations. This fact complicates the interpretation of the wave function of the universe. Following proposals to assign the clock function to a scalar field, we look at the scalar degree of freedom contained in f ( R theories. For this purpose we consider a quadratic f ( R theory in an equivalent formulation with a scalar field, with a FRW metric, and consider its Wheeler-DeWitt equation. The wave function is obtained numerically and is consistent with the interpretation of the scalar field as time by means of a conditional probability, from which an effective time-dependent wave function follows. The evolution the scale factor is obtained by its mean value, and the quantum fluctuations are consistent with the Heisenberg relations and a classical universe today.

  1. Time-dependent Perpendicular Transport of Energetic Particles for Different Turbulence Configurations and Parallel Transport Models

    Energy Technology Data Exchange (ETDEWEB)

    Lasuik, J.; Shalchi, A., E-mail: andreasm4@yahoo.com [Department of Physics and Astronomy, University of Manitoba, Winnipeg, MB R3T 2N2 (Canada)

    2017-09-20

    Recently, a new theory for the transport of energetic particles across a mean magnetic field was presented. Compared to other nonlinear theories the new approach has the advantage that it provides a full time-dependent description of the transport. Furthermore, a diffusion approximation is no longer part of that theory. The purpose of this paper is to combine this new approach with a time-dependent model for parallel transport and different turbulence configurations in order to explore the parameter regimes for which we get ballistic transport, compound subdiffusion, and normal Markovian diffusion.

  2. The Electromagnetic Field of Elementary Time-Dependent Toroidal Sources

    International Nuclear Information System (INIS)

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

    1994-01-01

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

  3. 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)

  4. High mitogenomic evolutionary rates and time dependency.

    NARCIS (Netherlands)

    Subramanian, S.; Denver, D.R.; Millar, C.D.; Heupink, T.; Aschrafi, A.; Emslie, S.D.; Baroni, C.; Lambert, D.M.

    2009-01-01

    Using entire modern and ancient mitochondrial genomes of Adelie penguins (Pygoscelis adeliae) that are up to 44000 years old, we show that the rates of evolution of the mitochondrial genome are two to six times greater than those estimated from phylogenetic comparisons. Although the rate of

  5. Fundamental U-Theory of Time. Part 1

    Directory of Open Access Journals (Sweden)

    Yuvraj J. Gopaul

    2016-02-01

    Full Text Available The Fundamental U-Theory of Time (Part 1 is an original theory that aims to unravel the mystery of what exactly is ‘time’. To date very few explanations, from the branches of physics or cosmology, have succeeded to provide an accurate and comprehensive depiction of time. Most explanations have only managed to provide partial understanding or at best, glimpses of its true nature. The U-Theory uses ‘Thought Experiments’ to uncover the determining characteristics of time. In part 1 of this theory, the focus is not on the mathematics as it is on the accuracy of the depiction of time. Moreover, it challenges current views on theoretical physics, particularly on the idea of ‘time travel’. Notably, it is a theory seeking to present a fresh approach for reviewing Einstein’s Theory of Relativity, while unlocking new pathways for upcoming research in the field of physics and cosmology.

  6. Temporal motifs in time-dependent networks

    International Nuclear Information System (INIS)

    Kovanen, Lauri; Karsai, Márton; Kaski, Kimmo; Kertész, János; Saramäki, Jari

    2011-01-01

    Temporal networks are commonly used to represent systems where connections between elements are active only for restricted periods of time, such as telecommunication, neural signal processing, biochemical reaction and human social interaction networks. We introduce the framework of temporal motifs to study the mesoscale topological–temporal structure of temporal networks in which the events of nodes do not overlap in time. Temporal motifs are classes of similar event sequences, where the similarity refers not only to topology but also to the temporal order of the events. We provide a mapping from event sequences to coloured directed graphs that enables an efficient algorithm for identifying temporal motifs. We discuss some aspects of temporal motifs, including causality and null models, and present basic statistics of temporal motifs in a large mobile call network

  7. Transient fluctuation relations for time-dependent particle transport

    Science.gov (United States)

    Altland, Alexander; de Martino, Alessandro; Egger, Reinhold; Narozhny, Boris

    2010-09-01

    We consider particle transport under the influence of time-varying driving forces, where fluctuation relations connect the statistics of pairs of time-reversed evolutions of physical observables. In many “mesoscopic” transport processes, the effective many-particle dynamics is dominantly classical while the microscopic rates governing particle motion are of quantum-mechanical origin. We here employ the stochastic path-integral approach as an optimal tool to probe the fluctuation statistics in such applications. Describing the classical limit of the Keldysh quantum nonequilibrium field theory, the stochastic path integral encapsulates the quantum origin of microscopic particle exchange rates. Dynamically, it is equivalent to a transport master equation which is a formalism general enough to describe many applications of practical interest. We apply the stochastic path integral to derive general functional fluctuation relations for current flow induced by time-varying forces. We show that the successive measurement processes implied by this setup do not put the derivation of quantum fluctuation relations in jeopardy. While in many cases the fluctuation relation for a full time-dependent current profile may contain excessive information, we formulate a number of reduced relations, and demonstrate their application to mesoscopic transport. Examples include the distribution of transmitted charge, where we show that the derivation of a fluctuation relation requires the combined monitoring of the statistics of charge and work.

  8. A Generalized Time-Dependent Harmonic Oscillator at Finite Temperature

    International Nuclear Information System (INIS)

    Majima, H.; Suzuki, A.

    2006-01-01

    We show how a generalized time-dependent harmonic oscillator (GTHO) is extended to a finite temperature case by using thermo field dynamics (TFD). We derive the general time-dependent annihilation and creation operators for the system, and obtain the time-dependent quasiparticle annihilation and creation operators for the GTHO by using the temperature-dependent Bogoliubov transformation of TFD. We also obtain the thermal state as a two-mode squeezed vacuum state in the time-dependent case as well as in the time-independent case. The general formula is derived to calculate the thermal expectation value of operators

  9. Defining time crystals via representation theory

    Science.gov (United States)

    Khemani, Vedika; von Keyserlingk, C. W.; Sondhi, S. L.

    2017-09-01

    Time crystals are proposed states of matter which spontaneously break time translation symmetry. There is no settled definition of such states. We offer a new definition which follows the traditional recipe for Wigner symmetries and order parameters. Supplementing our definition with a few plausible assumptions we find that a) systems with time-independent Hamiltonians should not exhibit time translation symmetry breaking while b) the recently studied π spin glass/Floquet time crystal can be viewed as breaking a global internal symmetry and as breaking time translation symmetry, as befits its two names.

  10. Real Time Investments with Adequate Portfolio Theory

    Directory of Open Access Journals (Sweden)

    Alina Kvietkauskienė

    2015-02-01

    Full Text Available The objective of this paper is to identify investment decision makingschemes using the adequate portfolio model. This approach can be employed to project investment in stocks, using the opportunities offered by the markets and investor intelligence. It was decided to use adequate portfolio theory for investment decision making, simulation of financial markets, and optimisation of utility function. The main conclusion of article suggests investigating return on individual portfolio level. Real investment is a way to make sure of the soundness of applicable strategies.

  11. Defining Time Crystals via Representation Theory

    OpenAIRE

    Khemani, Vedika; von Keyserlingk, C. W.; Sondhi, S. L.

    2016-01-01

    Time crystals are proposed states of matter which spontaneously break time translation symmetry. There is no settled definition of such states. We offer a new definition which follows the traditional recipe for Wigner symmetries and order parameters. Supplementing our definition with a few plausible assumptions we find that a) systems with time independent Hamiltonians should not exhibit TTSB while b) the recently studied $\\pi$ spin glass/Floquet time crystal can be viewed as breaking a globa...

  12. Time Dependent Data Mining in RAVEN

    Energy Technology Data Exchange (ETDEWEB)

    Cogliati, Joshua Joseph [Idaho National Lab. (INL), Idaho Falls, ID (United States); Chen, Jun [Idaho National Lab. (INL), Idaho Falls, ID (United States); Patel, Japan Ketan [Idaho National Lab. (INL), Idaho Falls, ID (United States); Mandelli, Diego [Idaho National Lab. (INL), Idaho Falls, ID (United States); Maljovec, Daniel Patrick [Idaho National Lab. (INL), Idaho Falls, ID (United States); Alfonsi, Andrea [Idaho National Lab. (INL), Idaho Falls, ID (United States); Talbot, Paul William [Idaho National Lab. (INL), Idaho Falls, ID (United States); Rabiti, Cristian [Idaho National Lab. (INL), Idaho Falls, ID (United States)

    2016-09-01

    RAVEN is a generic software framework to perform parametric and probabilistic analysis based on the response of complex system codes. The goal of this type of analyses is to understand the response of such systems in particular with respect their probabilistic behavior, to understand their predictability and drivers or lack of thereof. Data mining capabilities are the cornerstones to perform such deep learning of system responses. For this reason static data mining capabilities were added last fiscal year (FY 15). In real applications, when dealing with complex multi-scale, multi-physics systems it seems natural that, during transients, the relevance of the different scales, and physics, would evolve over time. For these reasons the data mining capabilities have been extended allowing their application over time. In this writing it is reported a description of the new RAVEN capabilities implemented with several simple analytical tests to explain their application and highlight the proper implementation. The report concludes with the application of those newly implemented capabilities to the analysis of a simulation performed with the Bison code.

  13. Time-dependent onshore tsunami response

    Science.gov (United States)

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

    2012-01-01

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

  14. On the time-dependent Aharonov–Bohm effect

    Directory of Open Access Journals (Sweden)

    Jian Jing

    2017-11-01

    Full Text Available The Aharonov–Bohm effect in the background of a time-dependent vector potential is re-examined for both non-relativistic and relativistic cases. Based on the solutions to the Schrodinger and Dirac equations which contain the time-dependent magnetic vector potential, we find that contrary to the conclusions in a recent paper (Singleton and Vagenas 2013 [4], the interference pattern will be altered with respect to time because of the time-dependent vector potential.

  15. What is Time in Some Modern Physics Theories: Interpretation Problems

    Directory of Open Access Journals (Sweden)

    Karpenko Ivan A.

    2016-03-01

    Full Text Available The article deals with the problem of time in the context of several theories of modem physics. This fundamental concept inevitably arises in physical theories, but so far there is no adequate description of it in the philosophy of science. In the theory of relativity, quantum field theory. Standard Model of particle physics, theory of loop quantum gravity, superstring theory and other most recent theories the idea of time is shown explicitly or not. Sometimes, such as in the special theory of relativity, it plays a significant role and sometimes it does not. But anyway it exists and is implied by the content of the theory, which in some cases directly includes its mathematical tools. Fundamental difference of space-time processes in microcosm and macrocosm is of particular importance for solving the problem. In this regard, a need to understand the time in the way it appears in modem physics, to describe it in the language of philosophy arises (satisfactory for time description mathematical tools also do not exist. This will give an opportunity to get closer to the answer on question of time characteristics. And even if we do not obtain the exact answer, we will still be able to formulate the right question about its nature. For this purpose, the present research carries out analysis of the key theories of modern physics with regard to historical and scientific, historical and philosophical perspectives, hi some cases, this gives an opportunity to detect the succession of the associated with time perception ideas, their development, as well as the origination of fundamentally new ones. During the analysis, the conect characteristics of time are formulated from the point of view of physical theory and the attempt to state the nature of time is made. On the ground of conducted research, the conclusions about current state of the problem and its future solution perspectives are drawn.

  16. Casimir forces in the time domain: Theory

    International Nuclear Information System (INIS)

    Rodriguez, Alejandro W.; McCauley, Alexander P.; Joannopoulos, John D.; Johnson, Steven G.

    2009-01-01

    We present a method to compute Casimir forces in arbitrary geometries and for arbitrary materials based on the finite-difference time-domain (FDTD) scheme. The method involves the time evolution of electric and magnetic fields in response to a set of current sources, in a modified medium with frequency-independent conductivity. The advantage of this approach is that it allows one to exploit existing FDTD software, without modification, to compute Casimir forces. In this paper, we focus on the derivation, implementation choices, and essential properties of the time-domain algorithm, both considered analytically and illustrated in the simplest parallel-plate geometry.

  17. Timing analysis of safety properties using fault trees with time dependencies and timed state-charts

    International Nuclear Information System (INIS)

    Magott, Jan; Skrobanek, Pawel

    2012-01-01

    Behavior in time domain is often crucial for safety critical systems. Standard fault trees cannot express time-dependent behavior. In the paper, timing analysis of safety properties using fault trees with time dependencies (FTTDs) and timed state-charts is presented. A new version of timed state-charts (TSCs) is also proposed. These state-charts can model the dynamics of technical systems, e.g. controllers, controlled objects, and people. In TSCs, activity and communication times are represented by time intervals. In the proposed approach the structure of FTTD is fixed by a human. Time properties of events and gates of FTTD are expressed by time intervals, and are calculated using TSCs. The minimal and maximal values of these time intervals of FTTD can be calculated by finding paths with minimal and maximal time lengths in TSCs, which is an NP-hard problem. In order to reduce the practical complexity of computing the FTTD time parameters, some reductions of TSCs are defined in the paper, such as sequential, alternative, loop (iteration), and parallel. Some of the reductions are intuitive, in case of others—theorems are required. Computational complexity of each reduction is not greater than linear in the size of reduced TSC. Therefore, the obtained results enable decreasing of the costs of FTTD time parameters calculation when system dynamics is expressed by TSCs. Case study of a railroad crossing with a controller that controls semaphores, gate, light-audio signal close to the gate will be analyzed.

  18. Two theorems on flat space-time gravitational theories

    International Nuclear Information System (INIS)

    Castagnino, M.; Chimento, L.

    1980-01-01

    The first theorem states that all flat space-time gravitational theories must have a Lagrangian with a first term that is an homogeneous (degree-1) function of the 4-velocity usup(i), plus a functional of nsub(ij)usup(i)usup(j). The second theorem states that all gravitational theories that satisfy the strong equivalence principle have a Lagrangian with a first term gsub(ij)(x)usup(i)usup(j) plus an irrelevant term. In both cases the theories must issue from a unique variational principle. Therefore, under this condition it is impossible to find a flat space-time theory that satisfies the strong equivalence principle. (author)

  19. Wave Functions for Time-Dependent Dirac Equation under GUP

    Science.gov (United States)

    Zhang, Meng-Yao; Long, Chao-Yun; Long, Zheng-Wen

    2018-04-01

    In this work, the time-dependent Dirac equation is investigated under generalized uncertainty principle (GUP) framework. It is possible to construct the exact solutions of Dirac equation when the time-dependent potentials satisfied the proper conditions. In (1+1) dimensions, the analytical wave functions of the Dirac equation under GUP have been obtained for the two kinds time-dependent potentials. Supported by the National Natural Science Foundation of China under Grant No. 11565009

  20. Prospects for time-dependent asymmetries at LHCb

    CERN Document Server

    INSPIRE-00260500

    2012-01-01

    LHCb is already providing leading measurements of time-dependent CP asymmetries with 1 fb$^{-1}$ of data. With the LHCb detector, and further one with the LHCb upgrade, very high-precision time-dependent CP measurements are expected to stringently test the CKM paradigm and to the search for possible small NP effects. A review of the current precision and the prospects for these time-dependent quantities with the LHCb and LHCb upgraded detectors are summarised in this paper.

  1. Research on robust optimization of emergency logistics network considering the time dependence characteristic

    Science.gov (United States)

    WANG, Qingrong; ZHU, Changfeng; LI, Ying; ZHANG, Zhengkun

    2017-06-01

    Considering the time dependence of emergency logistic network and complexity of the environment that the network exists in, in this paper the time dependent network optimization theory and robust discrete optimization theory are combined, and the emergency logistics dynamic network optimization model with characteristics of robustness is built to maximize the timeliness of emergency logistics. On this basis, considering the complexity of dynamic network and the time dependence of edge weight, an improved ant colony algorithm is proposed to realize the coupling of the optimization algorithm and the network time dependence and robustness. Finally, a case study has been carried out in order to testify validity of this robustness optimization model and its algorithm, and the value of different regulation factors was analyzed considering the importance of the value of the control factor in solving the optimal path. Analysis results show that this model and its algorithm above-mentioned have good timeliness and strong robustness.

  2. Memory-dependent derivatives theory of thermo-viscoelasticity involving two-temperature

    Energy Technology Data Exchange (ETDEWEB)

    Ezzat, M. A. [Alexandria University, Alexandria (Egypt); El-Bary, A. A. [Arab Academy for Science and Technology, Alexandria (Egypt)

    2015-10-15

    A new model of two-temperature generalized thermo-viscoelasticity theory based on memory-dependent derivative is constructed. The equations of the new model are applied to one-dimensional problem of a half-space. The bounding surface is taken to be traction free and subjected to a time dependent thermal shock. Laplace transforms technique is used. A direct approach is applied to obtain the exact formulas of heat flux, temperature, stresses, displacement and strain in the Laplace transform domain. Application is employed to our problem to get the solution in the complete form. The considered variables are presented graphically and discussions are made.

  3. Exact solution of the time-dependent harmonic plus an inverse harmonic potential with a time-dependent electromagnetic field

    International Nuclear Information System (INIS)

    Yuece, Cem

    2003-01-01

    In this paper, the problem of the charged harmonic plus an inverse harmonic oscillator with time-dependent mass and frequency in a time-dependent electromagnetic field is investigated. It is reduced to the problem of the inverse harmonic oscillator with time-independent parameters and the exact wave function is obtained

  4. The role of time in relational quantum theories

    NARCIS (Netherlands)

    Gryb, S.; Thebault, K.

    2011-01-01

    We propose a solution to the problem of time for systems with a single global Hamiltonian constraint. Our solution stems from the observation that, for these theories, conventional gauge theory methods fail to capture the classical dynamics of the full system. We propose a new strategy for

  5. Palm theory for random time changes

    Directory of Open Access Journals (Sweden)

    Masakiyo Miyazawa

    2001-01-01

    Full Text Available Palm distributions are basic tools when studying stationarity in the context of point processes, queueing systems, fluid queues or random measures. The framework varies with the random phenomenon of interest, but usually a one-dimensional group of measure-preserving shifts is the starting point. In the present paper, by alternatively using a framework involving random time changes (RTCs and a two-dimensional family of shifts, we are able to characterize all of the above systems in a single framework. Moreover, this leads to what we call the detailed Palm distribution (DPD which is stationary with respect to a certain group of shifts. The DPD has a very natural interpretation as the distribution seen at a randomly chosen position on the extended graph of the RTC, and satisfies a general duality criterion: the DPD of the DPD gives the underlying probability P in return.

  6. Stochastic space-time and quantum theory

    International Nuclear Information System (INIS)

    Frederick, C.

    1976-01-01

    Much of quantum mechanics may be derived if one adopts a very strong form of Mach's principle such that in the absence of mass, space-time becomes not flat, but stochastic. This is manifested in the metric tensor which is considered to be a collection of stochastic variables. The stochastic-metric assumption is sufficient to generate the spread of the wave packet in empty space. If one further notes that all observations of dynamical variables in the laboratory frame are contravariant components of tensors, and if one assumes that a Lagrangian can be constructed, then one can obtain an explanation of conjugate variables and also a derivation of the uncertainty principle. Finally the superposition of stochastic metrics and the identification of root -g in the four-dimensional invariant volume element root -g dV as the indicator of relative probability yields the phenomenon of interference as will be described for the two-slit experiment

  7. K shortest paths in stochastic time-dependent networks

    DEFF Research Database (Denmark)

    Nielsen, Lars Relund; Pretolani, Daniele; Andersen, Kim Allan

    2004-01-01

    A substantial amount of research has been devoted to the shortest path problem in networks where travel times are stochastic or (deterministic and) time-dependent. More recently, a growing interest has been attracted by networks that are both stochastic and time-dependent. In these networks, the ...... present a computational comparison of time-adaptive and a priori route choices, pointing out the effect of travel time and cost distributions. The reported results show that, under realistic distributions, our solution methods are effective.......A substantial amount of research has been devoted to the shortest path problem in networks where travel times are stochastic or (deterministic and) time-dependent. More recently, a growing interest has been attracted by networks that are both stochastic and time-dependent. In these networks...

  8. On quantization of systems with couplings depending on time

    International Nuclear Information System (INIS)

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

    1990-01-01

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

  9. The accuracy of time dependent transport equation ergodic approximation

    International Nuclear Information System (INIS)

    Stancic, V.

    1995-01-01

    In order to predict the accuracy of the ergodic approximation for solving the time dependent transport equation, a comparison with respect to multiple collision and time finite difference methods, has been considered. (author)

  10. Time-dependent behavior of positrons in noble gases

    International Nuclear Information System (INIS)

    Wadehra, J.M.

    1990-01-01

    Both equilibrium and nonequilibrium behaviors of positrons in several noble gases are reviewed. Our novel procedure for obtaining the time-dependent behavior of various swarm parameters -- such as the positron drift velocity, average positron energy, positron annihilation rate (or equivalently Z eff ) etc. -- for positrons in pure ambient gases subjected to external electrostatic fields is described. Summaries of time-dependent as well as electric field-dependent results for positron swarms in various noble gases are presented. New time-dependent results for positron swarms in neon are also described in detail. 36 refs., 4 figs., 3 tabs

  11. Coherent states for certain time-dependent systems

    International Nuclear Information System (INIS)

    Pedrosa, I.A.

    1989-01-01

    Hartley and Ray have constructed and studied coherent states for the time-dependent oscillator. Here we show how to construct states for more general time-dependent systems. We also show that these states are equivalent to the well-known squeezed states. (author) [pt

  12. Time Evolving Fission Chain Theory and Fast Neutron and Gamma-Ray Counting Distributions

    International Nuclear Information System (INIS)

    Kim, K. S.; Nakae, L. F.; Prasad, M. K.; Snyderman, N. J.; Verbeke, J. M.

    2015-01-01

    Here, we solve a simple theoretical model of time evolving fission chains due to Feynman that generalizes and asymptotically approaches the point model theory. The point model theory has been used to analyze thermal neutron counting data. This extension of the theory underlies fast counting data for both neutrons and gamma rays from metal systems. Fast neutron and gamma-ray counting is now possible using liquid scintillator arrays with nanosecond time resolution. For individual fission chains, the differential equations describing three correlated probability distributions are solved: the time-dependent internal neutron population, accumulation of fissions in time, and accumulation of leaked neutrons in time. Explicit analytic formulas are given for correlated moments of the time evolving chain populations. The equations for random time gate fast neutron and gamma-ray counting distributions, due to randomly initiated chains, are presented. Correlated moment equations are given for both random time gate and triggered time gate counting. There are explicit formulas for all correlated moments are given up to triple order, for all combinations of correlated fast neutrons and gamma rays. The nonlinear differential equations for probabilities for time dependent fission chain populations have a remarkably simple Monte Carlo realization. A Monte Carlo code was developed for this theory and is shown to statistically realize the solutions to the fission chain theory probability distributions. Combined with random initiation of chains and detection of external quanta, the Monte Carlo code generates time tagged data for neutron and gamma-ray counting and from these data the counting distributions.

  13. Scheme (in?) dependence in perturbative Lagrangian quantum field theory

    International Nuclear Information System (INIS)

    Slavnov, D.A.

    1995-01-01

    A problem of renormalization - scheme ambiguity in perturbation quantum field theory is investigated. A procedure is described that makes it possible to express uniquely all observable quantities in terms of a set base observables. Renormalization group equations for the base observable are constructed. The case of mass theory is treated. 9 refs

  14. Kaluza-Klein theories and the space-time signature

    International Nuclear Information System (INIS)

    Aref'eva, I.Y.; Volovich, I.V.

    1985-01-01

    Vacuum solutions in Kaluza-Klein theories are constructed with additional compactified time dimensions, for which the zeroth-order modes do not contain ghosts. Compact spaces of negative curvature are used

  15. Continuous-time Markov decision processes theory and applications

    CERN Document Server

    Guo, Xianping

    2009-01-01

    This volume provides the first book entirely devoted to recent developments on the theory and applications of continuous-time Markov decision processes (MDPs). The MDPs presented here include most of the cases that arise in applications.

  16. Time-dependent Bragg diffraction and short-pulse reflection by one-dimensional photonic crystals

    International Nuclear Information System (INIS)

    André, Jean-Michel; Jonnard, Philippe

    2015-01-01

    The time-dependence of the Bragg diffraction by one-dimensional photonic crystals and its influence on the short pulse reflection are studied in the framework of the coupled-wave theory. The indicial response of the photonic crystal is calculated and it appears that it presents a time-delay effect with a transient time conditioned by the extinction length. A numerical simulation is presented for a Bragg mirror in the x-ray domain and a pulse envelope modelled by a sine-squared shape. The potential consequences of the time-delay effect in time-dependent optics of short-pulses are emphasized. (paper)

  17. Solution to the monoenergetic time-dependent neutron transport equation with a time-varying source

    International Nuclear Information System (INIS)

    Ganapol, B.D.

    1986-01-01

    Even though fundamental time-dependent neutron transport problems have existed since the inception of neutron transport theory, it has only been recently that a reliable numerical solution to one of the basic problems has been obtained. Experience in generating numerical solutions to time-dependent transport equations has indicated that the multiple collision formulation is the most versatile numerical technique for model problems. The formulation coupled with a moment reconstruction of each collided flux component has led to benchmark-quality (four- to five-digit accuracy) numerical evaluation of the neutron flux in plane infinite geometry for any degree of scattering anisotropy and for both pulsed isotropic and beam sources. As will be shown in this presentation, this solution can serve as a Green's function, thus extending the previous results to more complicated source situations. Here we will be concerned with a time-varying source at the center of an infinite medium. If accurate, such solutions have both pedagogical and practical uses as benchmarks against which other more approximate solutions designed for a wider class of problems can be compared

  18. The arrow of time in the dynamic theory

    International Nuclear Information System (INIS)

    Williams, P.E.

    1981-02-01

    A newly proposed, and as yet unverified, theory provides new answers to the old questions concerning the symmetry of time in nature. The theory requires an asymmetry in time for systems whose Newtonian or relativistic description is symmetrical. This is accompanied with the prediction that the universe must forever grow older and continually expand, and provides new insight on the extreme red shift of quasars

  19. Quantum field theory in curved space-time

    Energy Technology Data Exchange (ETDEWEB)

    Davies, P C.W. [King' s Coll., London (UK)

    1976-09-30

    It is stated that recent theoretical developments indicate that the presence of gravity (curved space-time) can give rise to important new quantum effects, such as cosmological particle production and black-hole evaporation. These processes suggest intriguing new relations between quantum theory, thermodynamics and space-time structure and encourage the hope that a better understanding of a full quantum theory of gravity may emerge from this approach.

  20. Time-dependent deterministic transport on parallel architectures using PARTISN

    International Nuclear Information System (INIS)

    Alcouffe, R.E.; Baker, R.S.

    1998-01-01

    In addition to the ability to solve the static transport equation, the authors have also incorporated time dependence into the parallel S N code PARTISN. Using a semi-implicit scheme, PARTISN is capable of performing time-dependent calculations for both fissioning and pure source driven problems. They have applied this to various types of problems such as shielding and prompt fission experiments. This paper describes the form of the time-dependent equations implemented, their solution strategies in PARTISN including iteration acceleration, and the strategies used for time-step control. Results are presented for a iron-water shielding calculation and a criticality excursion in a uranium solution configuration

  1. Evaluation of Time-Dependent Behavior of Soils

    DEFF Research Database (Denmark)

    Augustesen, Anders; Liingaard, Morten; Lade, Poul V.

    2004-01-01

    The time-dependent behavior of soils has been investigated extensively through one-dimensional and triaxial test conditions. Most of the observations in literature have focused on the determination of the time-dependent behavior of clayey soils, whereas the reported experimental studies of granular...... situation for soils. That is whether the time-dependent behavior can be characterized as isotach or nonisotach. It seems that the isotach behavior is adequate for describing the time effects in clays in most situations. But for sand, the isotach description is inadequate. Further, the phenomenon...

  2. Ranking paths in stochastic time-dependent networks

    DEFF Research Database (Denmark)

    Nielsen, Lars Relund; Andersen, Kim Allan; Pretolani, Daniele D.

    2014-01-01

    In this paper we address optimal routing problems in networks where travel times are both stochastic and time-dependent. In these networks, the best route choice is not necessarily a path, but rather a time-adaptive strategy that assigns successors to nodes as a function of time. Nevertheless, in...

  3. Radar time delays in the dynamic theory of gravity

    Directory of Open Access Journals (Sweden)

    Haranas I.I.

    2004-01-01

    Full Text Available There is a new theory gravity called the dynamic theory, which is derived from thermodynamic principles in a five dimensional space, radar signals traveling times and delays are calculated for the major planets in the solar system, and compared to those of general relativity. This is done by using the usual four dimensional spherically symmetric space-time element of classical general relativistic gravity which has now been slightly modified by a negative inverse radial exponential term due to the dynamic theory of gravity potential.

  4. Comparing of the Reaction Time in Substance-Dependent and Non-Dependent Individuals

    Directory of Open Access Journals (Sweden)

    Mohammad Narimani

    2012-11-01

    Full Text Available Aim: The aim of this study was to compare the simple, selective, and discrimination reaction time in substance-dependent and non-dependent individuals. Method: In this causal-comparative study, the population included of 425 males (opium and crystal dependents who were referred to addiction rehabilitation centers in Tabriz. By random sampling, 16 opium dependents, 16 crystal dependents, and 16 non-dependent individuals with no history of dependency as the compare group were selected. All groups peered in age, and marital status. For gathering data, “Addicts Admit Questionnaire” and laboratory device known as the "Reaction Time Assay" have been used. Results: The results of this study showed that there are significant differences among all groups in simple reaction time, choice reaction time and reaction time to auditory stimuli, but no significant difference in discrimination reaction time and reaction time to visual stimulus observed. Conclusion: The reaction time of substance-dependent groups is slower than non-dependent groups.

  5. The space-time operator product expansion in string theory duals of field theories

    International Nuclear Information System (INIS)

    Aharony, Ofer; Komargodski, Zohar

    2008-01-01

    We study the operator product expansion (OPE) limit of correlation functions in field theories which possess string theory duals, from the point of view of the string worldsheet. We show how the interesting ('single-trace') terms in the OPE of the field theory arise in this limit from the OPE of the worldsheet theory of the string dual, using a dominant saddle point which appears in computations of worldsheet correlation functions in the space-time OPE limit. The worldsheet OPE generically contains only non-physical operators, but all the non-physical contributions are resummed by the saddle point to a contribution similar to that of a physical operator, which exactly matches the field theory expectations. We verify that the OPE limit of the worldsheet theory does not have any other contributions to the OPE limit of space-time correlation functions. Our discussion is completely general and applies to any local field theory (conformal at high energies) that has a weakly coupled string theory dual (with arbitrary curvature). As a first application, we compare our results to a proposal of R. Gopakumar for the string theory dual of free gauge theories

  6. Theory of spin-dependent tunnelling in magnetic junctions

    International Nuclear Information System (INIS)

    Mathon, J.

    2002-01-01

    Rigorous theory of the tunnelling magnetoresistance (TMR) based on the real-space Kubo formula and fully realistic tight-binding bands fitted to an ab initio band structure is described. It is first applied to calculate the TMR of two Co electrodes separated by a vacuum gap. The calculated TMR ratio reaches ∼65% in the tunnelling regime but can be as high as 280% in the metallic regime when the vacuum gap is of the order of the Co interatomic distance (abrupt domain wall). It is also shown that the spin polarization P of the tunnelling current is negative in the metallic regime but becomes positive P∼35% in the tunnelling regime. Calculation of the TMR of an epitaxial Fe/MgO/Fe(001) junction is also described. The calculated optimistic TMR ratio is in excess of 1000% for an MgO barrier of ∼20 atomic planes and the spin polarization of the tunnelling current is positive for all MgO thicknesses. It is also found that spin-dependent tunnelling in an Fe/MgO/Fe(001) junction is not entirely determined by states at the Γ point (k parallel = 0) even for MgO thicknesses as large as ∼20 atomic planes. Finally, it is demonstrated that the TMR ratio calculated from the Kubo formula remains non-zero when one of the Co electrodes is covered with a copper layer. It is shown that non-zero TMR is due to quantum well states in the Cu layer which do not participate in transport. Since these only occur in the down-spin channel, their loss from transport creates a spin asymmetry of electrons tunnelling from a Cu interlayer, i.e. non-zero TMR. Numerical modelling is used to show that diffuse scattering from a random distribution of impurities in the barrier may cause quantum well states to evolve into propagating states, in which case the spin asymmetry of the non-magnetic layer is lost and with it the TMR. (author)

  7. Spike-timing dependent plasticity and the cognitive map

    Directory of Open Access Journals (Sweden)

    Daniel eBush

    2010-10-01

    Full Text Available Since the discovery of place cells – single pyramidal neurons that encode spatial location – it has been hypothesised that the hippocampus may act as a cognitive map of known environments. This putative function has been extensively modelled using auto-associative networks, which utilise rate-coded synaptic plasticity rules in order to generate strong bi-directional connections between concurrently active place cells that encode for neighbouring place fields. However, empirical studies using hippocampal cultures have demonstrated that the magnitude and direction of changes in synaptic strength can also be dictated by the relative timing of pre- and post- synaptic firing according to a spike-timing dependent plasticity (STDP rule. Furthermore, electrophysiology studies have identified persistent ‘theta-coded’ temporal correlations in place cell activity in vivo, characterised by phase precession of firing as the corresponding place field is traversed. It is not yet clear if STDP and theta-coded neural dynamics are compatible with cognitive map theory and previous rate-coded models of spatial learning in the hippocampus. Here, we demonstrate that an STDP rule based on empirical data obtained from the hippocampus can mediate rate-coded Hebbian learning when pre- and post- synaptic activity is stochastic and has no persistent sequence bias. We subsequently demonstrate that a spiking recurrent neural network that utilises this STDP rule, alongside theta-coded neural activity, allows the rapid development of a cognitive map during directed or random exploration of an environment of overlapping place fields. Hence, we establish that STDP and phase precession are compatible with rate-coded models of cognitive map development.

  8. Spike-timing dependent plasticity and the cognitive map.

    Science.gov (United States)

    Bush, Daniel; Philippides, Andrew; Husbands, Phil; O'Shea, Michael

    2010-01-01

    Since the discovery of place cells - single pyramidal neurons that encode spatial location - it has been hypothesized that the hippocampus may act as a cognitive map of known environments. This putative function has been extensively modeled using auto-associative networks, which utilize rate-coded synaptic plasticity rules in order to generate strong bi-directional connections between concurrently active place cells that encode for neighboring place fields. However, empirical studies using hippocampal cultures have demonstrated that the magnitude and direction of changes in synaptic strength can also be dictated by the relative timing of pre- and post-synaptic firing according to a spike-timing dependent plasticity (STDP) rule. Furthermore, electrophysiology studies have identified persistent "theta-coded" temporal correlations in place cell activity in vivo, characterized by phase precession of firing as the corresponding place field is traversed. It is not yet clear if STDP and theta-coded neural dynamics are compatible with cognitive map theory and previous rate-coded models of spatial learning in the hippocampus. Here, we demonstrate that an STDP rule based on empirical data obtained from the hippocampus can mediate rate-coded Hebbian learning when pre- and post-synaptic activity is stochastic and has no persistent sequence bias. We subsequently demonstrate that a spiking recurrent neural network that utilizes this STDP rule, alongside theta-coded neural activity, allows the rapid development of a cognitive map during directed or random exploration of an environment of overlapping place fields. Hence, we establish that STDP and phase precession are compatible with rate-coded models of cognitive map development.

  9. A General Theory of Markovian Time Inconsistent Stochastic Control Problems

    DEFF Research Database (Denmark)

    Björk, Tomas; Murgochi, Agatha

    We develop a theory for stochastic control problems which, in various ways, are time inconsistent in the sense that they do not admit a Bellman optimality principle. We attach these problems by viewing them within a game theoretic framework, and we look for Nash subgame perfect equilibrium points...... examples of time inconsistency in the literature are easily seen to be special cases of the present theory. We also prove that for every time inconsistent problem, there exists an associated time consistent problem such that the optimal control and the optimal value function for the consistent problem...

  10. 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.

  11. Simulation of time-dependent Heisenberg models in one dimension

    DEFF Research Database (Denmark)

    Volosniev, A. G.; Hammer, H. -W.; Zinner, N. T.

    2016-01-01

    In this Letter, we provide a theoretical analysis of strongly interacting quantum systems confined by a time-dependent external potential in one spatial dimension. We show that such systems can be used to simulate spin chains described by Heisenberg Hamiltonians in which the exchange coupling...... constants can be manipulated by time-dependent driving of the shape of the external confinement. As illustrative examples, we consider a harmonic trapping potential with a variable frequency and an infinite square well potential with a time-dependent barrier in the middle....

  12. The MX/G/1 queue with queue length dependent service times

    Directory of Open Access Journals (Sweden)

    Bong Dae Choi

    2001-01-01

    Full Text Available We deal with the MX/G/1 queue where service times depend on the queue length at the service initiation. By using Markov renewal theory, we derive the queue length distribution at departure epochs. We also obtain the transient queue length distribution at time t and its limiting distribution and the virtual waiting time distribution. The numerical results for transient mean queue length and queue length distributions are given.

  13. Time-domain Hydroelasticity Theory of Ships Responding to Waves

    DEFF Research Database (Denmark)

    Xia, Jinzhu; Wang, Zhaohui

    1997-01-01

    free surface flow. The general interface boundary condition is used in the mathematical formulation of the fluid motion around the flexible structure. The general time-domain theory is simplified to a slender-body theory for the analysis of wave-induced global responses of monohull ships. The structure...... is represented by a non-uniform beam, while the generalized hydrodynamic coefficients can be obtained from two-dimensional potential flow theory. The linear slender body theory is generalized to treat the non-linear loading effects of rigid motion and structural response of ships travelling in rough seas....... The non-linear hydrostatic restoring force and hydrodynamic momentum action are considered. A numerical solution is presented for the slender body theory. Numerical examples are given for two ship cases with different geometry features, a warship hull and the S175 containership with two different bow...

  14. Time-dependent inversion of surface subsidence due to dynamic reservoir compaction

    NARCIS (Netherlands)

    Muntendam-Bos, A.G.; Kroon, I.C.; Fokker, P.A.

    2008-01-01

    We introduce a novel, time-dependent inversion scheme for resolving temporal reservoir pressure drop from surface subsidence observations (from leveling or GPS data, InSAR, tiltmeter monitoring) in a single procedure. The theory is able to accommodate both the absence of surface subsidence estimates

  15. Solution of time dependent atmospheric diffusion equation with a proposed diffusion coefficient

    International Nuclear Information System (INIS)

    Mayhoub, A.B.; Essa, KH.S.M.; Aly, SH.

    2004-01-01

    One-dimensional model for the dispersion of passive atmospheric contaminant (not included chemical reactions) in the atmospheric boundary layer is considered. On the basis of the gradient transfer theory (K-theory), the time dependent diffusion equation represents the dispersion of the pollutants is solved analytically. The solution depends on diffusion coefficient K', which is expressed in terms of the friction velocity 'u the vertical coordinate -L and the depth of the mixing layer 'h'. The solution is obtained to either the vertical coordinate 'z' is less or greater than the mixing height 'h'. The obtained solution may be applied to study the atmospheric dispersion of pollutants

  16. Time-Dependent Behaviors of Granite: Loading-Rate Dependence, Creep, and Relaxation

    Science.gov (United States)

    Hashiba, K.; Fukui, K.

    2016-07-01

    To assess the long-term stability of underground structures, it is important to understand the time-dependent behaviors of rocks, such as their loading-rate dependence, creep, and relaxation. However, there have been fewer studies on crystalline rocks than on tuff, mudstone, and rock salt, because the high strength of crystalline rocks makes the detection of their time-dependent behaviors much more difficult. Moreover, studies on the relaxation, temporal change of stress and strain (TCSS) conditions, and relations between various time-dependent behaviors are scarce for not only granites, but also other rocks. In this study, previous reports on the time-dependent behaviors of granites were reviewed and various laboratory tests were conducted using Toki granite. These tests included an alternating-loading-rate test, creep test, relaxation test, and TCSS test. The results showed that the degree of time dependence of Toki granite is similar to other granites, and that the TCSS resembles the stress-relaxation curve and creep-strain curve. A viscoelastic constitutive model, proposed in a previous study, was modified to investigate the relations between the time-dependent behaviors in the pre- and post-peak regions. The modified model reproduced the stress-strain curve, creep, relaxation, and the results of the TCSS test. Based on a comparison of the results of the laboratory tests and numerical simulations, close relations between the time-dependent behaviors were revealed quantitatively.

  17. Quantum relativity theory and quantum space-time

    International Nuclear Information System (INIS)

    Banai, M.

    1984-01-01

    A quantum relativity theory formulated in terms of Davis' quantum relativity principle is outlined. The first task in this theory as in classical relativity theory is to model space-time, the arena of natural processes. It is shown that the quantum space-time models of Banai introduced in another paper is formulated in terms of Davis's quantum relativity. The recently proposed classical relativistic quantum theory of Prugovecki and his corresponding classical relativistic quantum model of space-time open the way to introduce, in a consistent way, the quantum space-time model (the quantum substitute of Minkowski space) of Banai proposed in the paper mentioned. The goal of quantum mechanics of quantum relativistic particles living in this model of space-time is to predict the rest mass system properties of classically relativistic (massive) quantum particles (''elementary particles''). The main new aspect of this quantum mechanics is that it provides a true mass eigenvalue problem, and that the excited mass states of quantum relativistic particles can be interpreted as elementary particles. The question of field theory over quantum relativistic model of space-time is also discussed. Finally it is suggested that ''quarks'' should be considered as quantum relativistic particles. (author)

  18. Introducing the Dimensional Continuous Space-Time Theory

    International Nuclear Information System (INIS)

    Martini, Luiz Cesar

    2013-01-01

    This article is an introduction to a new theory. The name of the theory is justified by the dimensional description of the continuous space-time of the matter, energy and empty space, that gathers all the real things that exists in the universe. The theory presents itself as the consolidation of the classical, quantum and relativity theories. A basic equation that describes the formation of the Universe, relating time, space, matter, energy and movement, is deduced. The four fundamentals physics constants, light speed in empty space, gravitational constant, Boltzmann's constant and Planck's constant and also the fundamentals particles mass, the electrical charges, the energies, the empty space and time are also obtained from this basic equation. This theory provides a new vision of the Big-Bang and how the galaxies, stars, black holes and planets were formed. Based on it, is possible to have a perfect comprehension of the duality between wave-particle, which is an intrinsic characteristic of the matter and energy. It will be possible to comprehend the formation of orbitals and get the equationing of atomics orbits. It presents a singular comprehension of the mass relativity, length and time. It is demonstrated that the continuous space-time is tridimensional, inelastic and temporally instantaneous, eliminating the possibility of spatial fold, slot space, worm hole, time travels and parallel universes. It is shown that many concepts, like dark matter and strong forces, that hypothetically keep the cohesion of the atomics nucleons, are without sense.

  19. Time-dependent perturbations in two-dimensional string black holes

    CERN Document Server

    Diamandis, G A; Maintas, X N; Mavromatos, Nikolaos E

    1992-01-01

    We discuss time-dependent perturbations (induced by matter fields) of a black-hole background in tree-level two-dimensional string theory. We analyse the linearized case and show the possibility of having black-hole solutions with time-dependent horizons. The latter exist only in the presence of time-dependent `tachyon' matter fields, which constitute the only propagating degrees of freedom in two-dimensional string theory. For real tachyon field configurations it is not possible to obtain solutions with horizons shrinking to a point. On the other hand, such a possibility seems to be realized in the case of string black-hole models formulated on higher world-sheet genera. We connect this latter result with black hole evaporation/decay at a quantum level.}

  20. Measuring time-dependent deformations in metallic MEMS

    NARCIS (Netherlands)

    Bergers, L.I.J.C.; Hoefnagels, J.P.M.; Delhey, N.K.R.; Geers, M.G.D.

    2011-01-01

    The reliability of metallic microelectromechanical systems (MEMS) depends on time-dependent deformation such as creep. Key to this process is the interaction between microstructural length scales and dimensional length scales, so-called size-effects. As a first critical step towards studying these

  1. Position-dependent radiative transfer as a tool for studying Anderson localization: Delay time, time-reversal and coherent backscattering

    Science.gov (United States)

    van Tiggelen, B. A.; Skipetrov, S. E.; Page, J. H.

    2017-05-01

    Previous work has established that the localized regime of wave transport in open media is characterized by a position-dependent diffusion coefficient. In this work we study how the concept of position-dependent diffusion affects the delay time, the transverse confinement, the coherent backscattering, and the time reversal of waves. Definitions of energy transport velocity of localized waves are proposed. We start with a phenomenological model of radiative transfer and then present a novel perturbational approach based on the self-consistent theory of localization. The latter allows us to obtain results relevant for realistic experiments in disordered quasi-1D wave guides and 3D slabs.

  2. On time variation of fundamental constants in superstring theories

    International Nuclear Information System (INIS)

    Maeda, K.I.

    1988-01-01

    Assuming the action from the string theory and taking into account the dynamical freedom of a dilaton and its coupling to matter fluid, the authors show that fundamental 'constants' in string theories are independent of the 'radius' of the internal space. Since the scalar related to the 'constants' is coupled to the 4-dimensional gravity and matter fluid in the same way as in the Jordan-Brans Dicke theory with ω = -1, it must be massive and can get a mass easily through some symmetry breaking mechanism (e.g. the SUSY breaking due to a gluino condensation). Consequently, time variation of fundamental constants is too small to be observed

  3. Tunnelling in a time dependent quartic potential: Possible implications for cosmology

    International Nuclear Information System (INIS)

    Kabir, R; Mukherjee, A

    2014-01-01

    The theory of a real scalar field with an arbitrary potential plays an important role in cosmology, particularly in the context of inflationary scenarios. However, in most applications, the potential is treated as independent of time, whereas in an evolving universe, for example, before the onset of inflation, the potential is actually likely to be changing with time. As pointed out by Berry in the context of single-particle quantum mechanics, the existence of multiple time scales can lead to results that are qualitatively different from those obtained with a static potential. The present paper reports on numerical investigations in a scalar field theory with a double-well potential that depends explicitly on time. The transition rate per unit volume for the decay of the false vacuum is found to depend strongly on time. Possible implications for old inflation are discussed

  4. Skinner-Rusk approach to time-dependent mechanics

    NARCIS (Netherlands)

    Cortés, Jorge; Martínez, Sonia; Cantrijn, Frans

    2002-01-01

    The geometric approach to autonomous classical mechanical systems in terms of a canonical first-order system on the Whitney sum of the tangent and cotangent bundle, developed by Skinner and Rusk, is extended to the time-dependent framework.

  5. Ambiguities in the Lagrangians formalism: the time-dependent case

    International Nuclear Information System (INIS)

    Moreira, D.T.

    1986-01-01

    An intrinsic formulation of the equivalence problem for time-dependent Lagrangians is given. A new demostration of a theorem derived by Henneaux (1982) is obtained. The relationship to transformation groups is discussed. (Author) [pt

  6. Selection and scheduling of jobs with time-dependent duration

    African Journals Online (AJOL)

    †Department of Logistics, University of Stellenbosch, Private Bag X1, ... station must apply to occupy the test station and sometimes may even choose ... are considered where the job duration and cost are dependent on the time and sequence.

  7. Construction of an exact solution of time-dependent Ginzburg ...

    Indian Academy of Sciences (India)

    time-dependent Ginzburg–Landau (TDGL) equations we have calculated the ... The prototype of such equations is the parabolic reaction diffusion equation [7,8] ..... It may be possible to compare the above results with suitable experiments, ...

  8. Impossibility results for the equational theory of timed CCS

    NARCIS (Netherlands)

    Aceto, L.; Ingólfsdóttir, A.; Mousavi, M.; Mossakowski, T.; Montanari, U.; Haveraaen, M.

    2007-01-01

    We study the equational theory of Timed CCS as proposed by Wang Yi in CONCUR’90. Common to Wang Yi’s paper, we particularly focus on a class of linearly-ordered time domains exemplified by the positive real or rational numbers. We show that, even when the set of basic actions is a singleton, there

  9. Geometry and dynamics with time-dependent constraints

    CERN Document Server

    Evans, Jonathan M.; Jonathan M Evans; Philip A Tuckey

    1995-01-01

    We describe how geometrical methods can be applied to a system with explicitly time-dependent second-class constraints so as to cast it in Hamiltonian form on its physical phase space. Examples of particular interest are systems which require time-dependent gauge fixing conditions in order to reduce them to their physical degrees of freedom. To illustrate our results we discuss the gauge-fixing of relativistic particles and strings moving in arbitrary background electromagnetic and antisymmetric tensor fields.

  10. Relativistic Photoionization Computations with the Time Dependent Dirac Equation

    Science.gov (United States)

    2016-10-12

    Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6795--16-9698 Relativistic Photoionization Computations with the Time Dependent Dirac... Photoionization Computations with the Time Dependent Dirac Equation Daniel F. Gordon and Bahman Hafizi Naval Research Laboratory 4555 Overlook Avenue, SW...Unclassified Unlimited Unclassified Unlimited 22 Daniel Gordon (202) 767-5036 Tunneling Photoionization Ionization of inner shell electrons by laser

  11. Time dependent response of equatorial ionospheric electric fieldsto magnetospheric disturbances

    OpenAIRE

    Fejer, Bela G.; Scherliess, L.

    1995-01-01

    We use extensive radar measurements of F region vertical plasma drifts and auroral electrojet indices to determine the storm time dependence of equatorial zonal electric fields. These disturbance drifts result from the prompt penetration of high latitude electric fields and from the dynamo action of storm time winds which produce largest perturbations a few hours after the onset of magnetic activity. The signatures of the equatorial disturbance electric fields change significantly depending o...

  12. Time-dependent diffusive acceleration of test particles at shocks

    Energy Technology Data Exchange (ETDEWEB)

    Drury, L.O' C. (Dublin Inst. for Advanced Studies (Ireland))

    1991-07-15

    The acceleration of test particles at a steady plane non-relativistic shock is considered. Analytic expressions are found for the mean and the variance of the acceleration time distribution in the case where the diffusion coefficient has an arbitrary dependence on position and momentum. These expressions are used as the basis for an approximation scheme which is shown, by comparison with numerical solutions, to give an excellent representation of the time-dependent spectrum. (author).

  13. Time-dependent diffusive acceleration of test particles at shocks

    International Nuclear Information System (INIS)

    Drury, L.O'C.

    1991-01-01

    The acceleration of test particles at a steady plane non-relativistic shock is considered. Analytic expressions are found for the mean and the variance of the acceleration time distribution in the case where the diffusion coefficient has an arbitrary dependence on position and momentum. These expressions are used as the basis for an approximation scheme which is shown, by comparison with numerical solutions, to give an excellent representation of the time-dependent spectrum. (author)

  14. A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics

    Science.gov (United States)

    Kretchmer, Joshua S.; Chan, Garnet Kin-Lic

    2018-02-01

    We introduce real-time density matrix embedding theory (DMET), a dynamical quantum embedding theory for computing non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static DMET, real-time DMET partitions the system into an impurity corresponding to the region of interest coupled to the surrounding environment, which is efficiently represented by a quantum bath of the same size as the impurity. In this work, we focus on a simplified single-impurity time-dependent formulation as a first step toward a multi-impurity theory. The equations of motion of the coupled impurity and bath embedding problem are derived using the time-dependent variational principle. The accuracy of real-time DMET is compared to that of time-dependent complete active space self-consistent field (TD-CASSCF) theory and time-dependent Hartree-Fock (TDHF) theory for a variety of quantum quenches in the single impurity Anderson model (SIAM), in which the Hamiltonian is suddenly changed (quenched) to induce a non-equilibrium state. Real-time DMET shows a marked improvement over the mean-field TDHF, converging to the exact answer even in the non-trivial Kondo regime of the SIAM. However, as expected from analogous behavior in static DMET, the constrained structure of the real-time DMET wavefunction leads to a slower convergence with respect to active space size, in the single-impurity formulation, relative to TD-CASSCF. Our initial results suggest that real-time DMET provides a promising framework to simulate non-equilibrium electron dynamics in which strong electron correlation plays an important role, and lays the groundwork for future multi-impurity formulations.

  15. Taking time seriously. A theory of socioemotional selectivity.

    Science.gov (United States)

    Carstensen, L L; Isaacowitz, D M; Charles, S T

    1999-03-01

    Socioemotional selectivity theory claims that the perception of time plays a fundamental role in the selection and pursuit of social goals. According to the theory, social motives fall into 1 of 2 general categories--those related to the acquisition of knowledge and those related to the regulation of emotion. When time is perceived as open-ended, knowledge-related goals are prioritized. In contrast, when time is perceived as limited, emotional goals assume primacy. The inextricable association between time left in life and chronological age ensures age-related differences in social goals. Nonetheless, the authors show that the perception of time is malleable, and social goals change in both younger and older people when time constraints are imposed. The authors argue that time perception is integral to human motivation and suggest potential implications for multiple subdisciplines and research interests in social, developmental, cultural, cognitive, and clinical psychology.

  16. A background-dependent approach to the theory of gravitation

    International Nuclear Information System (INIS)

    Goldoni, R.

    1976-01-01

    Using the covariant formulation of Newton's gravitational equation as derived previously by the present author (Goldoni, Gen. Relativ. Gravitation; 7:731 (1976)) as a starting point, relativistic gravitational equations are found which are supposed to hold in any conceivable universe, describe a purely geometrical theory of gravitation and explicitly incorporate Mach's principle. (U.K.)

  17. 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)

  18. Time-dependent shape fluctuations and the giant dipole resonance in hot nuclei: Realistic calculations

    International Nuclear Information System (INIS)

    Alhassid, Y.; Bush, B.; Yale Univ., New Haven, CT

    1990-01-01

    The effects of time-dependent shape fluctuations on the giant dipole resonance (GDR) in hot rotating nuclei are investigated. Using the framework of the Landau theory of shape transitions we develop a realistic macroscopic stochastic model to describe the quadrupole time-dependent shape fluctuations and their coupling to the dipole degrees of freedom. In the adiabatic limit the theory reduces to a previous adiabatic theory of static fluctuations in which the GDR cross section is calculated by averaging over the equilibrium distribution with the unitary invariant metric. Nonadiabatic effects are investigated in this model and found to cause structural changes in the resonance cross section and motional narrowing. Comparisons with experimental data are made and deviations from the adiabatic calculations can be explained. In these cases it is possible to determine from the data the damping of the quadrupole motion at finite temperature. (orig.)

  19. 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.

  20. A new theory of space-time and gravitation

    International Nuclear Information System (INIS)

    Denisov, V.I.; Logunov, A.A.

    1982-01-01

    Field theory of gravitation is constructed. It uses a symmetrical second rank tensor field in pseudoeuclidean space-time for describing the gravitational field. The theory is based on the condition of the presence of conservation laws for gravitational field and matter taken together and on the geometrization principle. The field theory of gravitation has the same post-newtonian parame-- ters as the general relativity theory (GRT) which implies that both theories are indistinguishable from the viewpoint of any post- newtonian experiment. The description of the effects in strong gravitational fields as well as properties of gravitational waves in the field theory of gravitation and GRT differ significantly from each other. The distinctions between two theories include also the itational red shifti curving of light trajectories and timabsence in the field theory of gravitation of the effects of grav.. delay/ in processes of propagation of gravitational waves in external fields. These distinctions made it possible to suggest a number of experiments with gravitational waves in which the predictions of the field theory of gravitation can be compared with those of the GRT. Model of the Universe in the field theory of gravitation makes it possible to describe the cosmological red shift of the frequency. Character of the evolution in this mode is determined by the delay parameter q 0 : at q 0 0 >4-3/2xα the ''expansion'' at some moment will ''change'' to contraction'' and the Universe will return to the singular state, where α=8πepsilon 0 /3M 2 (H is the Hubble constant) [ru

  1. Solitary wave dynamics in time-dependent potentials

    International Nuclear Information System (INIS)

    Abou Salem, Walid K.

    2008-01-01

    The long time dynamics of solitary wave solutions of the nonlinear Schroedinger equation in time-dependent external potentials is rigorously studied. To set the stage, the well-posedness of the Cauchy problem for a generalized nonautonomous nonlinear Schroedinger equation with time-dependent nonlinearities and potential is established. Afterward, the dynamics of NLS solitary waves in time-dependent potentials is studied. It is shown that in the space-adiabatic regime where the external potential varies slowly in space compared to the size of the soliton, the dynamics of the center of the soliton is described by Hamilton's equations, plus terms due to radiation damping. Finally, two physical applications are discussed: the first is adiabatic transportation of solitons and the second is the Mathieu instability of trapped solitons due to time-periodic perturbations

  2. Time-dependent delayed signatures from energetic photon interrogations

    International Nuclear Information System (INIS)

    Norman, Daren R.; Jones, James L.; Blackburn, Brandon W.; Haskell, Kevin J.; Johnson, James T.; Watson, Scott M.; Hunt, Alan W.; Spaulding, Randy; Harmon, Frank

    2007-01-01

    Pulsed photonuclear interrogation environments generated by 8-24 MeV electron linac are rich with time-dependent, material-specific, radiation signatures. Nitrogen-based explosives and nuclear materials can be detected by exploiting these signatures in different delayed-time regions. Numerical and experimental results presented in this paper show the unique time and energy dependence of these signatures. It is shown that appropriate delayed-time windows are essential to acquire material-specific signatures in pulsed photonuclear assessment environments. These developments demonstrate that pulsed, high-energy, photon-inspection environments can be exploited for time-dependent, material-specific signatures through the proper operation of specialized detectors and detection methods

  3. The relativity theory and the nature of time

    International Nuclear Information System (INIS)

    Selleri, F.

    1997-01-01

    In this paper and its continuation, old and recent ideas concerning the nature of time are reviewed by starting from March's refusal of Newton's absolute time. Modern experimental evidence shows that the slowing down of moving clocks is a real phenomenon, Such is also the so-called twin paradox owing its name to its evident incompatibility with the philosophy of relativism (which should not be confused with the theory of relativity). Lorentz reformulation of relativity theory started by postulating physical effects of the ether, but adopted Einstein's clock synchronization: more than anything else this stopped Lorentz from understanding the advantages of different synchronization procedures. One of the problems of the usual approach is the necessity of a superdeterministic universe, as stressed by Popper. Recent results obtained by the author show that a theory is possible, based on relative time but on absolute simultaneity, in which all the conceptual difficulties of relativity are avoided. (Author) 21 refs

  4. The relativity theory and the nature of time

    International Nuclear Information System (INIS)

    Selleri, F.

    1997-01-01

    In this paper and its continuation, old and recent ideas concerning the nature of time are reviewed by starting from Mach's refusal of Newton's absolute time. Modern experimental evidence shows that the slowing down of moving clocks is a real phenomenon. Such is also the so-called twin paradox owing its name to its evident incompatibility with the philosophy of relativism (which should not be confused with the theory of relativity). Lorentz' reformulation of relativity theory started by postulating physical effects of the ether, but adopted Einstein's clock synchronization: more than anything else this stopped Lorentz from understanding the advantages of different synchronization procedures. One of the problems of the usual approach is the necessity of a super deterministic universe, as stressed by Popper. Recent results obtained by the author show that a theory is possible, based on relative time but on absolute simultaneity, in which all the conceptual difficulties of relativity are avoided. (Author) 21 refs

  5. Inflection point inflation and time dependent potentials in string theory

    International Nuclear Information System (INIS)

    Itzhaki, Nissan; Kovetz, Ely D.

    2007-01-01

    We consider models of inflection point inflation. The main drawback of such models is that they suffer from the overshoot problem. Namely the initial condition should be fine tuned to be near the inflection point for the universe to inflate. We show that stringy realizations of inflection point inflation are common and offer a natural resolution to the overshoot problem

  6. Time dependent mechanical modeling for polymers based on network theory

    Energy Technology Data Exchange (ETDEWEB)

    Billon, Noëlle [MINES ParisTech, PSL-Research University, CEMEF – Centre de mise en forme des matériaux, CNRS UMR 7635, CS 10207 rue Claude Daunesse 06904 Sophia Antipolis Cedex (France)

    2016-05-18

    Despite of a lot of attempts during recent years, complex mechanical behaviour of polymers remains incompletely modelled, making industrial design of structures under complex, cyclic and hard loadings not totally reliable. The non linear and dissipative viscoelastic, viscoplastic behaviour of those materials impose to take into account non linear and combined effects of mechanical and thermal phenomena. In this view, a visco-hyperelastic, viscoplastic model, based on network description of the material has recently been developed and designed in a complete thermodynamic frame in order to take into account those main thermo-mechanical couplings. Also, a way to account for coupled effects of strain-rate and temperature was suggested. First experimental validations conducted in the 1D limit on amorphous rubbery like PMMA in isothermal conditions led to pretty goods results. In this paper a more complete formalism is presented and validated in the case of a semi crystalline polymer, a PA66 and a PET (either amorphous or semi crystalline) are used. Protocol for identification of constitutive parameters is described. It is concluded that this new approach should be the route to accurately model thermo-mechanical behaviour of polymers using a reduced number of parameters of some physical meaning.

  7. Time-dependent version of crypto-Hermitian quantum theory

    Czech Academy of Sciences Publication Activity Database

    Znojil, Miloslav

    2008-01-01

    Roč. 78, č. 8 (2008), 085003/1-085003/5 ISSN 1550-7998 R&D Projects: GA ČR GA202/07/1307; GA MŠk LC06002 Institutional research plan: CEZ:AV0Z10480505 Keywords : KLEIN-GORDON FIELDS * PSEUDO-HERMITICITY * HILBERT-SPACE Subject RIV: BE - Theoretical Physics Impact factor: 5.050, year: 2008

  8. Topological Field Theory of Time-Reversal Invariant Insulators

    Energy Technology Data Exchange (ETDEWEB)

    Qi, Xiao-Liang; Hughes, Taylor; Zhang, Shou-Cheng; /Stanford U., Phys. Dept.

    2010-03-19

    We show that the fundamental time reversal invariant (TRI) insulator exists in 4 + 1 dimensions, where the effective field theory is described by the 4 + 1 dimensional Chern-Simons theory and the topological properties of the electronic structure is classified by the second Chern number. These topological properties are the natural generalizations of the time reversal breaking (TRB) quantum Hall insulator in 2 + 1 dimensions. The TRI quantum spin Hall insulator in 2 + 1 dimensions and the topological insulator in 3 + 1 dimension can be obtained as descendants from the fundamental TRI insulator in 4 + 1 dimensions through a dimensional reduction procedure. The effective topological field theory, and the Z{sub 2} topological classification for the TRI insulators in 2+1 and 3+1 dimensions are naturally obtained from this procedure. All physically measurable topological response functions of the TRI insulators are completely described by the effective topological field theory. Our effective topological field theory predicts a number of novel and measurable phenomena, the most striking of which is the topological magneto-electric effect, where an electric field generates a magnetic field in the same direction, with an universal constant of proportionality quantized in odd multiples of the fine structure constant {alpha} = e{sup 2}/hc. Finally, we present a general classification of all topological insulators in various dimensions, and describe them in terms of a unified topological Chern-Simons field theory in phase space.

  9. Single Machine Scheduling and Due Date Assignment with Past-Sequence-Dependent Setup Time and Position-Dependent Processing Time

    Directory of Open Access Journals (Sweden)

    Chuan-Li Zhao

    2014-01-01

    Full Text Available This paper considers single machine scheduling and due date assignment with setup time. The setup time is proportional to the length of the already processed jobs; that is, the setup time is past-sequence-dependent (p-s-d. It is assumed that a job's processing time depends on its position in a sequence. The objective functions include total earliness, the weighted number of tardy jobs, and the cost of due date assignment. We analyze these problems with two different due date assignment methods. We first consider the model with job-dependent position effects. For each case, by converting the problem to a series of assignment problems, we proved that the problems can be solved in On4 time. For the model with job-independent position effects, we proved that the problems can be solved in On3 time by providing a dynamic programming algorithm.

  10. Reservoir theory, groundwater transit time distributions, and lumped parameter models

    International Nuclear Information System (INIS)

    Etcheverry, D.; Perrochet, P.

    1999-01-01

    The relation between groundwater residence times and transit times is given by the reservoir theory. It allows to calculate theoretical transit time distributions in a deterministic way, analytically, or on numerical models. Two analytical solutions validates the piston flow and the exponential model for simple conceptual flow systems. A numerical solution of a hypothetical regional groundwater flow shows that lumped parameter models could be applied in some cases to large-scale, heterogeneous aquifers. (author)

  11. Renormalization group theory for percolation in time-varying networks.

    Science.gov (United States)

    Karschau, Jens; Zimmerling, Marco; Friedrich, Benjamin M

    2018-05-22

    Motivated by multi-hop communication in unreliable wireless networks, we present a percolation theory for time-varying networks. We develop a renormalization group theory for a prototypical network on a regular grid, where individual links switch stochastically between active and inactive states. The question whether a given source node can communicate with a destination node along paths of active links is equivalent to a percolation problem. Our theory maps the temporal existence of multi-hop paths on an effective two-state Markov process. We show analytically how this Markov process converges towards a memoryless Bernoulli process as the hop distance between source and destination node increases. Our work extends classical percolation theory to the dynamic case and elucidates temporal correlations of message losses. Quantification of temporal correlations has implications for the design of wireless communication and control protocols, e.g. in cyber-physical systems such as self-organized swarms of drones or smart traffic networks.

  12. Time machines and traversable wormholes in modified theories of gravity

    Directory of Open Access Journals (Sweden)

    Lobo Francisco S.N.

    2013-09-01

    Full Text Available We review recent work on wormhole geometries in the context of modified theories of gravity, in particular, in f(R gravity and with a nonminimal curvature-matter coupling, and in the recently proposed hybrid metric-Palatini theory. In principle, the normal matter threading the throat can be shown to satisfy the energy conditions and it is the higher order curvatures terms that sustain these wormhole geometries. We also briefly review the conversion of wormholes into time-machines, explore several of the time travel paradoxes and possible remedies to these intriguing side-effects in wormhole physics.

  13. Student Understanding of Time Dependence in Quantum Mechanics

    Science.gov (United States)

    Emigh, Paul J.; Passante, Gina; Shaffer, Peter S.

    2015-01-01

    The time evolution of quantum states is arguably one of the more difficult ideas in quantum mechanics. In this article, we report on results from an investigation of student understanding of this topic after lecture instruction. We demonstrate specific problems that students have in applying time dependence to quantum systems and in recognizing…

  14. Simulation of compressible viscous flow in time-dependent domains

    Czech Academy of Sciences Publication Activity Database

    Česenek, J.; Feistauer, M.; Horáček, Jaromír; Kučera, V.; Prokopova, J.

    2013-01-01

    Roč. 219, č. 13 (2013), s. 7139-7150 ISSN 0096-3003 R&D Projects: GA ČR(CZ) GAP101/11/0207 Institutional support: RVO:61388998 Keywords : time dependent domain * ALE method * semi-implicit time discretization * shock indicator Subject RIV: BI - Acoustics Impact factor: 1.600, year: 2013

  15. Investment horizons : A time-dependent measure of asset performance

    OpenAIRE

    Ingve Simonsen; Anders Johansen; Mogens H. Jensen

    2005-01-01

    We review a resent {\\em time-dependent} performance measure for economical time series -- the (optimal) investment horizon approach. For stock indices, the approach shows a pronounced gain-loss asymmetry that is {\\em not} observed for the individual stocks that comprise the index. This difference may hint towards an synchronize of the draw downs of the stocks.

  16. Propagator of a time-dependent unbound quadratic Hamiltonian system

    International Nuclear Information System (INIS)

    Yeon, K.H.; Kim, H.J.; Um, C.I.; George, T.F.; Pandey, L.N.

    1996-01-01

    The propagator for a time-dependent unbound quadratic Hamiltonian system is explicitly evaluated using the path integral method. Two time-invariant quantities of the system are found where these invariants determine whether or not the system is bound. Several examples are considered to illustrate that the propagator obtained for the unbound systems is correct

  17. The evolution of streams in a time-dependent potential

    NARCIS (Netherlands)

    Buist, Hans J. T.; Helmi, Amina

    2015-01-01

    We study the evolution of streams in a time-dependent spherical gravitational potential. Our goal is to establish what are the imprints of this time evolution on the properties of streams as well as their observability. To this end, we have performed a suite of test-particle experiments for a host

  18. Time-dependent massless Dirac fermions in graphene

    Energy Technology Data Exchange (ETDEWEB)

    Khantoul, Boubakeur, E-mail: bobphys@gmail.com [Department of Mathematics, City University London, Northampton Square, London EC1V 0HB (United Kingdom); Department of Physics, University of Jijel, BP 98, Ouled Aissa, 18000 Jijel (Algeria); Fring, Andreas, E-mail: a.fring@city.ac.uk [Department of Mathematics, City University London, Northampton Square, London EC1V 0HB (United Kingdom)

    2015-10-30

    Using the Lewis–Riesenfeld method of invariants we construct explicit analytical solutions for the massless Dirac equation in 2+1 dimensions describing quasi-particles in graphene. The Hamiltonian of the system considered contains some explicit time-dependence in addition to one resulting from being minimally coupled to a time-dependent vector potential. The eigenvalue equations for the two spinor components of the Lewis–Riesenfeld invariant are found to decouple into a pair of supersymmetric invariants in a similar fashion as the known decoupling for the time-independent Dirac Hamiltonians. - Highlights: • An explicit analytical solution for a massless 2+1 dimensional time-dependent Dirac equation is found. • All steps of the Lewis–Riesenfeld method have been carried out.

  19. Fundamental Constants in Physics and their Time Dependence

    CERN Multimedia

    CERN. Geneva

    2008-01-01

    In the Standard Model of Particle Physics we are dealing with 28 fundamental constants. In the experiments these constants can be measured, but theoretically they are not understood. I will discuss these constants, which are mostly mass parameters. Astrophysical measurements indicate that the finestructure constant is not a real constant, but depends on time. Grand unification then implies also a time variation of the QCD scale. Thus the masses of the atomic nuclei and the magnetic moments of the nuclei will depend on time. I proposed an experiment, which is currently done by Prof. Haensch in Munich and his group. The first results indicate a time dependence of the QCD scale. I will discuss the theoretical implications.

  20. Hopf bifurcation of a ratio-dependent predator-prey system with time delay

    International Nuclear Information System (INIS)

    Celik, Canan

    2009-01-01

    In this paper, we consider a ratio dependent predator-prey system with time delay where the dynamics is logistic with the carrying capacity proportional to prey population. By considering the time delay as bifurcation parameter, we analyze the stability and the Hopf bifurcation of the system based on the normal form approach and the center manifold theory. Finally, we illustrate our theoretical results by numerical simulations.

  1. Theory of temperature dependent photoemission spectrum of heavy fermion semiconductors

    International Nuclear Information System (INIS)

    Riseborough, P.S.

    1998-01-01

    The heavy fermion semiconductors are a class of strongly correlated materials, that at high temperatures show properties similar to those of heavy fermion materials, but at low temperatures show a cross-over into a semi-conducting state. The low temperature insulating state is characterized by an anomalously small energy gap, varying between 10 and 100 K. The smallness of the gap is attributed to the result of a many-body renormalization, and is temperature dependent. The temperature dependence of the electronic spectral density of states is calculated, using the Anderson lattice model at half filling. The spectrum is calculated to second order in 1/N, where N is the degeneracy of the 'f' orbitals, using a slave boson technique. The system is an indirect gap semi-conductor, with an extremely temperature dependent electronic spectral density A(k, ω). The indirect gap is subject to a temperature dependent many-body renormalization, and leads to a sharp temperature dependent structure in the angle resolved photo-emission spectrum at the indirect threshold. The theoretical predictions are compared with experimental observations on FeSi. (Copyright (1998) World Scientific Publishing Co. Pte. Ltd)

  2. An Empirical Study on Market Timing Theory of Capital Structure

    Directory of Open Access Journals (Sweden)

    Ignatius Rony Setyawan

    2016-12-01

    Full Text Available The theory of capital structure has advanced remarkably. This development began as many firms had options to consider various external factors determining the composition of debt and equity. Not only the asymmetric information or the conflict among bondholders and shareholders initiated the Pecking Order Theory and the Static Trade-off Theory respectively but also the overvalued or undervalued of stock price had to be taken as a determinant factor for identifying the ideal debt-equity mix. The author maintains these factors as they were pioneers to this theory on Market Timing Theory (MTT introduced by Baker and Wurgler (2002. The essence of this theory is described when stock prices are overvalued, firms will finance projects through debts, otherwise the firms will be undervalued and be relied on equity financing. Using the methodology introduced by Baker and Wurgler (2002, the author selected only samples of IPOs of firms during 2008-2009 to limit the scope of this study. The main objective of this study is to test the hypothèses of Market Timing Theory formulated by Dahlan (2004 and by Kusumawati and Danny (2006 which have been proven by the GLS model, and the OLS model-like as in Baker and Wurgler (2002, Susilawati (2008 and Saad (2010. This study concludes that the market-to-book ratio has a negative effect on the market leverage. The implication is that when firms achieve certain level of earnings growth, the stock price will be overvalued, so it would be the right timing for firms to proceed equity financing. Under the robustness test with GLS Random Effect, the hypothèses of MTT is supported.

  3. An Empirical Study on Market Timing Theory of Capital Structure

    Directory of Open Access Journals (Sweden)

    Ignatius Rony Setyawan

    2011-08-01

    Full Text Available The theory of capital structure has advanced remarkably. This development began as many firms had options to consider various external factors determining the composition of debt and equity. Not only the asymmetric information or the conflict among bondholders and shareholders initiated the Pecking Order Theory and the Static Trade-off Theory respectively but also the overvalued or undervalued of stock price had to be taken as a determinant factor for identifying the ideal debt-equity mix. The author maintains these factors as they were pioneers to this theory on Market Timing Theory (MTT introduced by Baker and Wurgler (2002. The essence of this theory is described when stock prices are overvalued, firms will finance projects through debts, otherwise the firms will be undervalued and be relied on equity financing. Using the methodology introduced by Baker and Wurgler (2002, the author selected only samples of IPOs of firms during 2008-2009 to limit the scope of this study. The main objective of this study is to test the hypothèses of Market Timing Theory formulated by Dahlan (2004 and by Kusumawati and Danny (2006 which have been proven by the GLS model, and the OLS model-like as in Baker and Wurgler (2002, Susilawati (2008 and Saad (2010. This study concludes that the market-to-book ratio has a negative effect on the market leverage. The implication is that when firms achieve certain level of earnings growth, the stock price will be overvalued, so it would be the right timing for firms to proceed equity financing. Under the robustness test with GLS Random Effect, the hypothèses of MTT is supported.

  4. Dualities among one-time field theories with spin, emerging from a unifying two-time field theory

    International Nuclear Information System (INIS)

    Bars, Itzhak; Quelin, Guillaume

    2008-01-01

    The relation between two-time physics (2T-physics) and the ordinary one-time formulation of physics (1T-physics) is similar to the relation between a 3-dimensional object moving in a room and its multiple shadows moving on walls when projected from different perspectives. The multiple shadows as seen by observers stuck on the wall are analogous to the effects of the 2T-universe as experienced in ordinary 1T spacetime. In this paper we develop some of the quantitative aspects of this 2T to 1T relationship in the context of field theory. We discuss 2T field theory in d+2 dimensions and its shadows in the form of 1T field theories when the theory contains Klein-Gordon, Dirac and Yang-Mills fields, such as the standard model of particles and forces. We show that the shadow 1T field theories must have hidden relations among themselves. These relations take the form of dualities and hidden spacetime symmetries. A subset of the shadows are 1T field theories in different gravitational backgrounds (different space-times) such as the flat Minkowski spacetime, the Robertson-Walker expanding universe, AdS d-k xS k , and others, including singular ones. We explicitly construct the duality transformations among this conformally flat subset, and build the generators of their hidden SO(d,2) symmetry. The existence of such hidden relations among 1T field theories, which can be tested by both theory and experiment in 1T-physics, is part of the evidence for the underlying d+2 dimensional spacetime and the unifying 2T-physics structure

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

    International Nuclear Information System (INIS)

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

    2016-01-01

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

  6. Time-Sliced Perturbation Theory for Large Scale Structure I: General Formalism

    CERN Document Server

    Blas, Diego; Ivanov, Mikhail M.; Sibiryakov, Sergey

    2016-01-01

    We present a new analytic approach to describe large scale structure formation in the mildly non-linear regime. The central object of the method is the time-dependent probability distribution function generating correlators of the cosmological observables at a given moment of time. Expanding the distribution function around the Gaussian weight we formulate a perturbative technique to calculate non-linear corrections to cosmological correlators, similar to the diagrammatic expansion in a three-dimensional Euclidean quantum field theory, with time playing the role of an external parameter. For the physically relevant case of cold dark matter in an Einstein--de Sitter universe, the time evolution of the distribution function can be found exactly and is encapsulated by a time-dependent coupling constant controlling the perturbative expansion. We show that all building blocks of the expansion are free from spurious infrared enhanced contributions that plague the standard cosmological perturbation theory. This pave...

  7. A coordinate-dependent superspace deformation from string theory

    International Nuclear Information System (INIS)

    Aldrovandi, Leon G.; Schaposnik, Fidel A.; Silva, Guillermo A.

    2006-01-01

    Starting from a type II superstring model defined on R 2,2 x CY 6 in a linear graviphoton background, we derive a coordinate dependent C-deformed N = 1, d = 2+2 superspace. The chiral fermionic coordinates θ satisfy a Clifford algebra, while the other coordinate algebra remains unchanged. We find a linear relation between the graviphoton field strength and the deformation parameter. The null coordinate dependence of the graviphoton background allows to extend the results to all orders in α'

  8. The space-time model according to dimensional continuous space-time theory

    International Nuclear Information System (INIS)

    Martini, Luiz Cesar

    2014-01-01

    This article results from the Dimensional Continuous Space-Time Theory for which the introductory theoretician was presented in [1]. A theoretical model of the Continuous Space-Time is presented. The wave equation of time into absolutely stationary empty space referential will be described in detail. The complex time, that is the time fixed on the infinite phase time speed referential, is deduced from the New View of Relativity Theory that is being submitted simultaneously with this article in this congress. Finally considering the inseparable Space-Time is presented the duality equation wave-particle.

  9. Observer dependence of quantum states in relativistic quantum field theories

    International Nuclear Information System (INIS)

    Malin, S.

    1982-01-01

    Quantum states can be understood as either (i) describing quantum systems or (ii) representing observers' knowledge about quantum systems. These different meanings are shown to imply different transformation properties in relativistic field theories. The rules for the reduction of quantum states and the transformation properties of quantum states under Lorentz transformations are derived for case (ii). The results obtained are applied to a quantum system recently presented and analyzed by Aharonov and Albert. It is shown that the present results, combined with Aharonov and Albert's, amount to a proof of Bohr's view that quantum states represent observers' knowledge about quantum systems

  10. Quantum field theory on discrete space-time. II

    International Nuclear Information System (INIS)

    Yamamoto, H.

    1985-01-01

    A quantum field theory of bosons and fermions is formulated on discrete Lorentz space-time of four dimensions. The minimum intervals of space and time are assumed to have different values in this paper. As a result the difficulties encountered in the previous paper (complex energy, incompleteness of solutions, and inequivalence between phase representation and momentum representation) are removed. The problem in formulating a field theory of fermions is solved by introducing a new operator and considering a theorem of translation invariance. Any matrix element given by a Feynman diagram is calculated in this theory to give a finite value regardless of the kinds of particles concerned (massive and/or massless bosons and/or fermions)

  11. Time dependence of the pH of rain

    Science.gov (United States)

    John A. Kadlecek; Volkar A. Mohnen

    1976-01-01

    Standard procedures for determining the pH of rain samples usually involve substantial delays from the time of rainfall to the time of analysis. This assumes that no change in pH occurs during the storage period. We have found that this is not always true. We have determined that individual rain water samples possess a time dependent pH which can be correlated with the...

  12. Analysis of multimedian problems on time dependent networks

    OpenAIRE

    Salman, F Sibel

    1994-01-01

    Ankara : The Department of Industrial Engineering and the Institute of Enginering and Science of Bilkent Univ., 1994. Thesis (Master's) -- Bilkent University, 1994. Includes bibliographical references leaves 81-85. Time dependency arises in transportation and computer-communication networks due to factors such as time varying demand, traffic intensity, and road conditions. This necessitates a locational decision to be based on an analysis involving a time horizon. In this st...

  13. Examining the time dependence of DAMA's modulation amplitude

    Science.gov (United States)

    Kelso, Chris; Savage, Christopher; Sandick, Pearl; Freese, Katherine; Gondolo, Paolo

    2018-03-01

    If dark matter is composed of weakly interacting particles, Earth's orbital motion may induce a small annual variation in the rate at which these particles interact in a terrestrial detector. The DAMA collaboration has identified at a 9.3σ confidence level such an annual modulation in their event rate over two detector iterations, DAMA/NaI and DAMA/LIBRA, each with ˜ 7 years of observations. This data is well fit by a constant modulation amplitude for the two iterations of the experiment. We statistically examine the time dependence of the modulation amplitudes, which "by eye" appear to be decreasing with time in certain energy ranges. We perform a chi-squared goodness of fit test of the average modulation amplitudes measured by the two detector iterations which rejects the hypothesis of a consistent modulation amplitude at greater than 80, 96, and 99.6% for the 2-4, 2-5 and 2-6 keVee energy ranges, respectively. We also find that among the 14 annual cycles there are three ≳ 3σ departures from the average in our estimated data in the 5-6 keVee energy range. In addition, we examined several phenomenological models for the time dependence of the modulation amplitude. Using a maximum likelihood test, we find that descriptions of the modulation amplitude as decreasing with time are preferred over a constant modulation amplitude at anywhere between 1σ and 3σ , depending on the phenomenological model for the time dependence and the signal energy range considered. A time dependent modulation amplitude is not expected for a dark matter signal, at least for dark matter halo morphologies consistent with the DAMA signal. New data from DAMA/LIBRA-phase2 will certainly aid in determining whether any apparent time dependence is a real effect or a statistical fluctuation.

  14. A hierarchical instrumental decision theory of nicotine dependence.

    Science.gov (United States)

    Hogarth, Lee; Troisi, Joseph R

    2015-01-01

    It is important to characterize the learning processes governing tobacco-seeking in order to understand how best to treat this behavior. Most drug learning theories have adopted a Pavlovian framework wherein the conditioned response is the main motivational process. We favor instead a hierarchical instrumental decision account, wherein expectations about the instrumental contingency between voluntary tobacco-seeking and the receipt of nicotine reward determines the probability of executing this behavior. To support this view, we review titration and nicotine discrimination research showing that internal signals for deprivation/satiation modulate expectations about the current incentive value of smoking, thereby modulating the propensity of this behavior. We also review research on cue-reactivity which has shown that external smoking cues modulate expectations about the probability of the tobacco-seeking response being effective, thereby modulating the propensity of this behavior. Economic decision theory is then considered to elucidate how expectations about the value and probability of response-nicotine contingency are integrated to form an overall utility estimate for that option for comparison with qualitatively different, nonsubstitute reinforcers, to determine response selection. As an applied test for this hierarchical instrumental decision framework, we consider how well it accounts for individual liability to smoking uptake and perseveration, pharmacotherapy, cue-extinction therapies, and plain packaging. We conclude that the hierarchical instrumental account is successful in reconciling this broad range of phenomenon precisely because it accepts that multiple diverse sources of internal and external information must be integrated to shape the decision to smoke.

  15. Long time tails in stationary random media. I. Theory

    NARCIS (Netherlands)

    Ernst, M.H.; Machta, J.; Dorfman, J.R.; Beijeren, H. van

    1984-01-01

    Diffusion of moving particles in stationary disordered media is studied using a phenomenological mode-coupling theory. The presence of disorder leads to a generalized diffusion equation, with memory kernels having power law long time tails. The velocity autocorrelation function is found to decay

  16. Index summation in real time statistical field theory

    International Nuclear Information System (INIS)

    Carrington, M.E.; Fugleberg, T.; Irvine, D.S.; Pickering, D.

    2007-01-01

    We have written a Mathematica program that calculates the integrand corresponding to any amplitude in the closed-time-path formulation of real time statistical field theory. The program is designed so that it can be used by someone with no previous experience with Mathematica. It performs the contractions over the tensor indices that appear in real time statistical field theory and gives the result in the 1-2, Keldysh or RA basis. The program treats all fields as scalars, but the result can be applied to theories with dirac and lorentz structure by making simple adjustments. As an example, we have used the program to calculate the ward identity for the QED 3-point function, the QED 4-point function for two photons and two fermions, and the QED 5-point function for three photons and two fermions. In real time statistical field theory, there are seven 3-point functions, 15 4-point functions and 31 5-point functions. We produce a table that gives the results for all of these functions. In addition, we give a simple general expression for the KMS conditions between n-point green functions and vertex functions, in both the Keldysh and RA bases. (orig.)

  17. Long-memory time series theory and methods

    CERN Document Server

    Palma, Wilfredo

    2007-01-01

    Wilfredo Palma, PhD, is Chairman and Professor of Statistics in the Department of Statistics at Pontificia Universidad Católica de Chile. Dr. Palma has published several refereed articles and has received over a dozen academic honors and awards. His research interests include time series analysis, prediction theory, state space systems, linear models, and econometrics.

  18. Quadratic time dependent Hamiltonians and separation of variables

    Science.gov (United States)

    Anzaldo-Meneses, A.

    2017-06-01

    Time dependent quantum problems defined by quadratic Hamiltonians are solved using canonical transformations. The Green's function is obtained and a comparison with the classical Hamilton-Jacobi method leads to important geometrical insights like exterior differential systems, Monge cones and time dependent Gaussian metrics. The Wei-Norman approach is applied using unitary transformations defined in terms of generators of the associated Lie groups, here the semi-direct product of the Heisenberg group and the symplectic group. A new explicit relation for the unitary transformations is given in terms of a finite product of elementary transformations. The sequential application of adequate sets of unitary transformations leads naturally to a new separation of variables method for time dependent Hamiltonians, which is shown to be related to the Inönü-Wigner contraction of Lie groups. The new method allows also a better understanding of interacting particles or coupled modes and opens an alternative way to analyze topological phases in driven systems.

  19. Space/time non-commutative field theories and causality

    International Nuclear Information System (INIS)

    Bozkaya, H.; Fischer, P.; Pitschmann, M.; Schweda, M.; Grosse, H.; Putz, V.; Wulkenhaar, R.

    2003-01-01

    As argued previously, amplitudes of quantum field theories on non-commutative space and time cannot be computed using naive path integral Feynman rules. One of the proposals is to use the Gell-Mann-Low formula with time-ordering applied before performing the integrations. We point out that the previously given prescription should rather be regarded as an interaction-point time-ordering. Causality is explicitly violated inside the region of interaction. It is nevertheless a consistent procedure, which seems to be related to the interaction picture of quantum mechanics. In this framework we compute the one-loop self-energy for a space/time non-commutative φ 4 theory. Although in all intermediate steps only three-momenta play a role, the final result is manifestly Lorentz covariant and agrees with the naive calculation. Deriving the Feynman rules for general graphs, we show, however, that such a picture holds for tadpole lines only. (orig.)

  20. The time-dependence of exchange-induced relaxation during modulated radio frequency pulses.

    Science.gov (United States)

    Sorce, Dennis J; Michaeli, Shalom; Garwood, Michael

    2006-03-01

    The problem of the relaxation of identical spins 1/2 induced by chemical exchange between spins with different chemical shifts in the presence of time-dependent RF irradiation (in the first rotating frame) is considered for the fast exchange regime. The solution for the time evolution under the chemical exchange Hamiltonian in the tilted doubly rotating frame (TDRF) is presented. Detailed derivation is specified to the case of a two-site chemical exchange system with complete randomization between jumps of the exchanging spins. The derived theory can be applied to describe the modulation of the chemical exchange relaxation rate constants when using a train of adiabatic pulses, such as the hyperbolic secant pulse. Theory presented is valid for quantification of the exchange-induced time-dependent rotating frame longitudinal T1rho,ex and transverse T2rho,ex relaxations in the fast chemical exchange regime.