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Sample records for adiabatic time-dependent density

  1. Invariant Hermitian Operator and Density Operator for the Adiabatically Time-Dependent System

    Institute of Scientific and Technical Information of China (English)

    YAN Feng-Li; YANG Lin-Guang

    2001-01-01

    The density operator is approximately expressed as a function of the invariant Hermitian operator for the adiabatically time-dependent system. Using this method, the calculation of the density operator for the Heisenberg spin system in a weakly time-dependent magnetic field is exemplified. By virtue of the density operator, we obtain equilibrium.``

  2. Relativistic Adiabatic Time-Dependent Density Functional Theory Using Hybrid Functionals and Noncollinear Spin Magnetization

    DEFF Research Database (Denmark)

    Bast, Radovan; Jensen, Hans Jørgen Aagaard; Saue, Trond

    2009-01-01

    We report an implementation of adiabatic time-dependent density functional theory based on the 4-component relativistic Dirac-Coulomb Hamiltonian and a closed-shell reference. The implementation includes noncollinear spin magnetization and full derivatives of functionals, including hybrid...... into reduction of algebra from quaternion to complex or real. For hybrid GGAs with noncollinear spin magnetization we derive a new computationally advantageous equation for the full second variational derivatives of such exchange-correlation functionals. We apply our implementation to calculations on the ns2...... → ns1np1 excitation energies in the Zn, Cd, and Hg atoms (n = 4-6) and (vertical) excitation energies of UO2+ 2 ; and we test the performance of various functionals by comparison with experimental data (group 12 atoms) or higher-level computational results (UO2+2 ). The results indicate...

  3. Scattering of a proton with the Li4 cluster: Non-adiabatic molecular dynamics description based on time-dependent density-functional theory

    International Nuclear Information System (INIS)

    Graphical abstract: Two trajectories for the collision of a proton with the Lithium tetramer. On the left, the proton is scattered away, and a Li2 molecule plus two isolated Lithium atoms result. On the right, the proton is captured and a LiH molecule is created. Highlights: ► Scattering of a proton with Lithium clusters described from first principles. ► Description based on non-adiabatic molecular dynamics. ► The electronic structure is described with time-dependent density-functional theory. ► 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 Li4 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.

  4. Challenging Adiabatic Time-dependent Density Functional Theory with a Hubbard Dimer: The Case of Time-Resolved Long-Range Charge Transfer

    CERN Document Server

    Fuks, Johanna I

    2014-01-01

    We explore an asymmetric two-fermion Hubbard dimer to test the accuracy of the adiabatic approximation of time-dependent density functional theory in modelling time-resolved charge transfer. We show that the model shares essential features of a ground state long-range molecule in real-space, and by applying a resonant field we show that the model also reproduces essential traits of the CT dynamics. The simplicity of the model allows us to propagate with an "adiabatically-exact" approximation, i.e. one that uses the exact ground-state exchange-correlation functional, and compare with the exact propagation. This allows us to study the impact of the time-dependent charge-transfer step feature in the exact correlation potential of real molecules on the resulting dynamics. Tuning the parameters of the dimer allows a study both of charge-transfer between open-shell fragments and between closed-shell fragments. We find that the adiabatically-exact functional is unable to properly transfer charge, even in situations ...

  5. Studies of Spuriously Time-dependent Resonances in Time-dependent Density Functional Theory

    CERN Document Server

    Luo, Kai; Maitra, Neepa T

    2016-01-01

    Adiabatic approximations in time-dependent density functional theory (TDDFT) will in general yield unphysical time-dependent shifts in the resonance positions of a system driven far from its ground-state. This spurious time-dependence is rationalized in [J. I. Fuks, K. Luo, E. D. Sandoval and N. T. Maitra, Phys. Rev. Lett. {\\bf 114}, 183002 (2015)] in terms of the violation of an exact condition by the non-equilibrium exchange-correlation kernel of TDDFT. Here we give details on the derivation and discuss reformulations of the exact condition that apply in special cases. In its most general form, the condition states that when a system is left in an arbitrary state, in the absence of time-dependent external fields nor ionic motion, the TDDFT resonance position for a given transition is independent of the state. Special cases include the invariance of TDDFT resonances computed with respect to any reference interacting stationary state of a fixed potential, and with respect to any choice of appropriate stationa...

  6. TIME-DEPENDENT LANDAU SYSTEM AND NON-ADIABATIC BERRY PHASE IN TWO DIMENSIONS

    Institute of Scientific and Technical Information of China (English)

    Jing Hui; Wu Jian-sheng

    2000-01-01

    By applying the time-independent unitary transformation, thetime-dependent Landau system is transformed into a product of atime-independent Landau system's Hamiltonian and a factor only dependingon time, which can be solved exactly. Both the invariant operator andthe eigenstate are obtained. In the periodical time-dependent case, thenon-adiabatic Berry's phase is also presented.

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

    DEFF Research Database (Denmark)

    Gavnholt, Jeppe; Rubio, Angel; Olsen, Thomas;

    2009-01-01

    Using time-evolution time-dependent density functional theory (TDDFT) within the adiabatic local-density approximation, we study the interactions between single electrons and molecular resonances at surfaces. Our system is a nitrogen molecule adsorbed on a ruthenium surface. The surface is modeled...

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2013-07-01

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

  9. Transient energy excitation in shortcuts to adiabaticity for the time dependent harmonic oscillator

    CERN Document Server

    Chen, Xi

    2010-01-01

    There is recently a surge of interest to cut down the time it takes to change the state of a quantum system adiabatically. We study for the time-dependent harmonic oscillator the transient energy excitation in speed-up processes designed to reproduce the initial populations at some predetermined final frequency and time, providing lower bounds and examples. Implications for the limits imposed to the process times and for the principle of unattainability of the absolute zero, in a single expansion or in quantum refrigerator cycles, are drawn.

  10. Accurate Non-adiabatic Quantum Dynamics from Pseudospectral Sampling of Time-dependent Gaussian Basis Sets

    CERN Document Server

    Heaps, Charles W

    2016-01-01

    Quantum molecular dynamics requires an accurate representation of the molecular potential energy surface from a minimal number of electronic structure calculations, particularly for nonadiabatic dynamics where excited states are required. In this paper, we employ pseudospectral sampling of time-dependent Gaussian basis functions for the simulation of non-adiabatic dynamics. Unlike other methods, the pseudospectral Gaussian molecular dynamics tests the Schr\\"{o}dinger equation with $N$ Dirac delta functions located at the centers of the Gaussian functions reducing the scaling of potential energy evaluations from $\\mathcal{O}(N^2)$ to $\\mathcal{O}(N)$. By projecting the Gaussian basis onto discrete points in space, the method is capable of efficiently and quantitatively describing nonadiabatic population transfer and intra-surface quantum coherence. We investigate three model systems; the photodissociation of three coupled Morse oscillators, the bound state dynamics of two coupled Morse oscillators, and a two-d...

  11. Computational complexity of time-dependent density functional theory

    International Nuclear Information System (INIS)

    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)

  12. Hamiltonian Dynamics and Adiabatic Invariants for Time-Dependent Superconducting Qubit-Oscillators and Resonators in Quantum Computing Systems

    Directory of Open Access Journals (Sweden)

    Jeong Ryeol Choi

    2015-01-01

    Full Text Available An adiabatic invariant, which is a conserved quantity, is useful for studying quantum and classical properties of dynamical systems. Adiabatic invariants for time-dependent superconducting qubit-oscillator systems and resonators are investigated using the Liouville-von Neumann equation. At first, we derive an invariant for a simple superconducting qubit-oscillator through the introduction of its reduced Hamiltonian. Afterwards, an adiabatic invariant for a nanomechanical resonator linearly interfaced with a superconducting circuit, via a coupling with a time-dependent strength, is evaluated using the technique of unitary transformation. The accuracy of conservation for such invariant quantities is represented in detail. Based on the results of our developments in this paper, perturbation theory is applicable to the research of quantum characteristics of more complicated qubit systems that are described by a time-dependent Hamiltonian involving nonlinear terms.

  13. Effective Maxwell Equations from Time-dependent Density Functional Theory

    Institute of Scientific and Technical Information of China (English)

    Weinan E; Jianfeng LU; Xu YANG

    2011-01-01

    The behavior of interacting electrons in a perfect crystal under macroscopic external electric and magnetic fields is studied. Effective Maxwell equations for the macroscopic electric and magnetic fields are derived starting from time-dependent density functional theory. Effective permittivity and permeability coefficients are obtained.

  14. Linear-response thermal time-dependent density functional theory

    CERN Document Server

    Pribram-Jones, Aurora; Burke, Kieron

    2015-01-01

    The van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of TDDFT, and fluctuation dissipation theorem for DFT. This produces a natural method for generating new thermal exchange-correlation (XC) approximations.

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

    Institute of Scientific and Technical Information of China (English)

    Wang Feng(王锋); Zhang Feng-Shou(张丰收); Eric Suraud

    2003-01-01

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

  16. Building mathematical foundations for time-dependent density functional theory

    International Nuclear Information System (INIS)

    In this presentation we study the essential mathematical structures for a rigorous foundation of time-dependent density functional theory, a reformulation of many-body quantum mechanics where the wave function as a fundamental variable is replaced by the electronic density. We introduce a new fixed-point proof of the fundamental one-to-one correspondence between densities and external potentials. Our approach not only sharpens the Theorems of Runge and Gross and van Leeuwen, as no additional time regularity is needed, but also yields interesting restrictions on the density and leads to a problem-adapted set of external potentials.

  17. Accurate non-adiabatic quantum dynamics from pseudospectral sampling of time-dependent Gaussian basis sets

    Science.gov (United States)

    Heaps, Charles W.; Mazziotti, David A.

    2016-08-01

    Quantum molecular dynamics requires an accurate representation of the molecular potential energy surface from a minimal number of electronic structure calculations, particularly for nonadiabatic dynamics where excited states are required. In this paper, we employ pseudospectral sampling of time-dependent Gaussian basis functions for the simulation of non-adiabatic dynamics. Unlike other methods, the pseudospectral Gaussian molecular dynamics tests the Schrödinger equation with N Dirac delta functions located at the centers of the Gaussian functions reducing the scaling of potential energy evaluations from O ( N 2 ) to O ( N ) . By projecting the Gaussian basis onto discrete points in space, the method is capable of efficiently and quantitatively describing the nonadiabatic population transfer and intra-surface quantum coherence. We investigate three model systems: the photodissociation of three coupled Morse oscillators, the bound state dynamics of two coupled Morse oscillators, and a two-dimensional model for collinear triatomic vibrational dynamics. In all cases, the pseudospectral Gaussian method is in quantitative agreement with numerically exact calculations. The results are promising for nonadiabatic molecular dynamics in molecular systems where strongly correlated ground or excited states require expensive electronic structure calculations.

  18. Peak-shifting in real-time time-dependent density functional theory.

    Science.gov (United States)

    Provorse, Makenzie R; Habenicht, Bradley F; Isborn, Christine M

    2015-10-13

    In recent years, the development and application of real-time time-dependent density functional theory (RT-TDDFT) has gained momentum as a computationally efficient method for modeling electron dynamics and properties that require going beyond a linear response of the electron density. However, the RT-TDDFT method within the adiabatic approximation can unphysically shift absorption peaks throughout the electron dynamics. Here, we investigate the origin of these time-dependent resonances observed in RT-TDDFT spectra. Using both exact exchange and hybrid exchange-correlation approximate functionals, adiabatic RT-TDDFT gives time-dependent absorption spectra in which the peaks shift in energy as populations of the excited states fluctuate, while exact wave function methods yield peaks that are constant in energy but vary in intensity. The magnitude of the RT-TDDFT peak shift depends on the frequency and intensity of the applied field, in line with previous studies, but it oscillates as a function of time-dependent molecular orbital populations, consistent with a time-dependent superposition electron density. For the first time, we provide a rationale for the direction and magnitude of the time-dependent peak shifts based on the molecular electronic structure. For three small molecules, H2, HeH(+), and LiH, we give contrasting examples of peak-shifting to both higher and lower energies. The shifting is explained as coupled one-electron transitions to a higher and a lower lying state. Whether the peak shifts to higher or lower energies depends on the relative energetics of these one-electron transitions. PMID:26574268

  19. Application of Time-Dependent Density-Functional Theory to C6

    Institute of Scientific and Technical Information of China (English)

    ZHOU Xiao-Lin; BAI Yu-Lin; CHEN Xiang-Rong; YANG Xiang-Dong

    2004-01-01

    @@ We employ a real-space pseudopotential method to determine the ground state structure of the carbon cluster C6 via simulated annealing and the corresponding optical absorption spectra from the adiabatic time-dependent density-functional theory (TDDFT) and the local density approximation (TDLDA). It is found that the ground state structure of the carbon cluster C6 belongs to a monocyclic D3h structure and the calculated spectra exhibit a variety of features that can be used for comparison against future experimental investigations.

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

    Science.gov (United States)

    Maitra, Neepa T.

    2016-06-01

    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.

  1. 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

  2. Relativistic Coulomb excitation within Time Dependent Superfluid Local Density Approximation

    CERN Document Server

    Stetcu, I; Bulgac, A; Magierski, P; Roche, K J

    2014-01-01

    Within the framework of the unrestricted time-dependent density functional theory, we present for the first time an analysis of the relativistic Coulomb excitation of the heavy deformed open shell nucleus $^{238}$U. The approach is based on Superfluid Local Density Approximation (SLDA) formulated on a spatial lattice that can take into account coupling to the continuum, enabling self-consistent studies of superfluid dynamics of any nuclear shape. We have computed the energy deposited in the target nucleus as a function of the impact parameter, finding it to be significantly larger than the estimate using the Goldhaber-Teller model. The isovector giant dipole resonance, the dipole pygmy resonance and giant quadrupole modes were excited during the process. The one body dissipation of collective dipole modes is shown to lead a damping width $\\Gamma_\\downarrow \\approx 0.4$ MeV and the number of pre-equilibrium neutrons emitted has been quantified.

  3. Time-dependent density-functional description of nuclear dynamics

    CERN Document Server

    Nakatsukasa, Takashi; Matsuo, Masayuki; Yabana, Kazuhiro

    2016-01-01

    We present the basic concepts and recent developments in the time-dependent density functional theory (TDDFT) for describing nuclear dynamics at low energy. The symmetry breaking is inherent in nuclear energy density functionals (EDFs), which provides a practical description of important correlations at the ground state. Properties of elementary modes of excitation are strongly influenced by the symmetry breaking and can be studied with TDDFT. In particular, a number of recent developments in the linear response calculation have demonstrated their usefulness in description of collective modes of excitation in nuclei. Unrestricted real-time calculations have also become available in recent years, with new developments for quantitative description of nuclear collision phenomena. There are, however, limitations in the real-time approach; for instance, it cannot describe the many-body quantum tunneling. Thus, we treat the quantum fluctuations associated with slow collective motions assuming that time evolution of...

  4. Fundamentals of time-dependent density functional theory

    International Nuclear Information System (INIS)

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

  5. Adiabatic theorem for non-hermitian time-dependent open systems

    CERN Document Server

    Fleischer, A; Fleischer, Avner; Moiseyev, Nimrod

    2005-01-01

    In the conventional quantum mechanics (i.e., hermitian QM) the adia- batic theorem for systems subjected to time periodic fields holds only for bound systems and not for open ones (where ionization and dissociation take place) [D. W. Hone, R. Ketzmerik, and W. Kohn, Phys. Rev. A 56, 4045 (1997)]. Here with the help of the (t,t') formalism combined with the complex scaling method we derive an adiabatic theorem for open systems and provide an analytical criteria for the validity of the adiabatic limit. The use of the complex scaling transformation plays a key role in our derivation. As a numerical example we apply the adiabatic theorem we derived to a 1D model Hamiltonian of Xe atom which interacts with strong, monochromatic sine-square laser pulses. We show that the gener- ation of odd-order harmonics and the absence of hyper-Raman lines, even when the pulses are extremely short, can be explained with the help of the adiabatic theorem we derived.

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

    Science.gov (United States)

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

    2015-02-28

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

  7. Practical methods in time-dependent density functional theory (TDDFT) at elevated temperatures

    Science.gov (United States)

    Magyar, Rudolph; Shulenburger, Luke; Baczewski, Andrew

    2014-03-01

    There is a great need to simulate dynamic material response properties under shock conditions where experimental data is often limited due to the extreme scales involved (MBars, 1000s of K, and manifold compressed solid densities). Knowing materials properties at this scale is vital element of simulations of planetary collisions, inertial confinement fusion experiments, and the surfaces of some stars. Considerable progress has been made using density functional molecular dynamics (DFT-MD) to model thermodynamic properties of material under these conditions; however, the approach is limited to cases in which the electrons are constrained to a thermodynamic distribution within the Mermin formulation. We will explore practical schemes to generalize this method to the time-dependent case. Several challenges come up such as the role of non-adiabatic electron-electron and electron-nuclear physics and the correct choice of initial state. One of the most straightforward choices of initial state is to project the Mermin state since the original Runge-Gross proof does not make explicit choice of occupations. We will present some numerical tests of finite systems to examine this formulation. We will also explore how simple models of non-adiabatic effects might be sufficiently accurate under extreme conditions. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Security Administration under contract DE-AC04-94AL85000.

  8. Troubleshooting time-dependent density-functional theory for photochemical applications: Oxirane

    International Nuclear Information System (INIS)

    The development of analytic-gradient methodology for excited states within conventional time-dependent density-functional theory (TDDFT) would seem to offer a relatively inexpensive alternative to better established quantum-chemical approaches for the modeling of photochemical reactions. However, even though TDDFT is formally exact, practical calculations involve the use of approximate functional, in particular the TDDFT adiabatic approximation, the use of which in photochemical applications must be further validated. Here, we investigate the prototypical case of the symmetric CC ring opening of oxirane. We demonstrate by direct comparison with the results of high-quality quantum Monte Carlo calculations that, far from being an approximation on TDDFT, the Tamm-Dancoff approximation is a practical necessity for avoiding triplet instabilities and singlet near instabilities, thus helping maintain energetically reasonable excited-state potential energy surfaces during bond breaking. Other difficulties one would encounter in modeling oxirane photodynamics are pointed out

  9. Time-dependent density functional studies of nuclear quantum dynamics in large amplitudes

    CERN Document Server

    Wen, Kai; Fang, Ni; Nakatsukasa, Takashi

    2015-01-01

    The time-dependent density functional theory (TDDFT) provides a unified description of the structure and reaction. The linear approximation leads to the random-phase approximation (RPA) which is capable of describing a variety of collective motion in a harmonic regime. Beyond the linear regime, we present applications of the TDDFT to nuclear fusion and fission reaction. In particular, the extraction of the internuclear potential and the inertial mass parameter is performed using two different methods. A fusion hindrance mechanism for heavy systems is investigated from the microscopic point of view. The canonical collective variables are determined by the adiabatic self-consistent collective coordinate method. Preliminary results of the spontaneous fission path, the potential, and the collective mass parameter are shown for 8Be --> alpha+alpha.

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

    Science.gov (United States)

    Neuhauser, Daniel; Lopata, Kenneth

    2008-10-01

    sophisticated description of the coupling, and to memory functionals. Our results open the 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. PMID:19045077

  11. 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

    2016-08-01

    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. PMID:27010732

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

    Energy Technology Data Exchange (ETDEWEB)

    Appel, H.

    2007-05-15

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

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

    International Nuclear Information System (INIS)

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

  14. Numerical density-to-potential inversions in time-dependent density functional theory.

    Science.gov (United States)

    Jensen, Daniel S; Wasserman, Adam

    2016-08-01

    We treat the density-to-potential inverse problem of time-dependent density functional theory as an optimization problem with a partial differential equation constraint. The unknown potential is recovered from a target density by applying a multilevel optimization method controlled by error estimates. We employ a classical optimization routine using gradients efficiently computed by the discrete adjoint method. The inverted potential has both a real and imaginary part to reduce reflections at the boundaries and other numerical artifacts. We demonstrate this method on model one-dimensional systems. The method can be straightforwardly extended to a variety of numerical solvers of the time-dependent Kohn-Sham equations and to systems in higher dimensions.

  15. Theoretical and numerical assessments of spin-flip time-dependent density functional theory

    Science.gov (United States)

    Li, Zhendong; Liu, Wenjian

    2012-01-01

    Spin-flip time-dependent density functional theory (SF-TD-DFT) with the full noncollinear hybrid exchange-correlation kernel and its approximate variants are critically assessed, both formally and numerically. As demonstrated by the ethylene torsion and the C2v ring-opening of oxirane, SF-TD-DFT is very useful for describing nearly degenerate situations. However, it may occasionally yield unphysical results. This stems from the noncollinear form of the generalized gradient approximation, which becomes numerically instable in the presence of spin-flip excitations from the closed- to vacant-shell orbitals of an open-shell reference. To cure this defect, a simple modification, dubbed as ALDA0, is proposed in the spirit of adiabatic local density approximation (ALDA). It is applicable to all kinds of density functionals and yields stable results without too much loss of accuracy. In particular, the combination of ALDA0 with the Tamm-Dancoff approximation is a promising tool for studying global potential energy surfaces. In addition to the kernel problem, SF-TD-DFT is also rather sensitive to the choice of reference states, as demonstrated by the spin multiplet states of closed-shell molecules of H2O, CH2O, and C2H4. Surprisingly, SF-TD-DFT with pure density functionals may also fail for valance excitations with large orbital overlaps, at variance with the spin-conserving counterpart (SC-TD-DFT). In this case, the inclusion of a large amount of Hartree-Fock exchange is mandatory for quantitative results. Nonetheless, for spatially degenerate cases such as CF, CH, and NH+, SF-TD-DFT is more advantageous than SC-TD-DFT, unless the latter is also space adapted. These findings are very instructive for future development and applications of TD-DFT.

  16. A fast real time time-dependent density functional theory simulation method

    Science.gov (United States)

    Wang, Lin-Wang; Wang, Zhi; Li, Shu-Sheng

    2015-03-01

    We have developed an efficient real-time time-dependent density functional theory (TDDFT) method that can increase the effective time step from traditional methods to 0.1 0.5 femtosecond. Our algorithm, which carries out the non-adiabatic molecular dynamics TDDFT simulations, can have comparable speed to the Born-Oppenheimer (BO) ab initio molecular dynamics (MD). As an application, we simulated the process of an energetic Cl particle colliding onto a monolayer of MoSe2. Our simulations show a significant energy transfer from the kinetic energy of the Cl particle to the electronic energy of MoSe2, and the result of TDDFT is very different from that of BO MD simulations. This new algorithm will enable the use of real-time TD-DFT for many new simulations involving carrier dynamics and electron-phonon couplings. This work is supported by the Director, Office of Science, BES/MSED, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, through the Material Theory program in LBNL. Zhi Wang is supported by the China Scholarship Council.

  17. Time-Dependent Density Functional Theory Beyond Kohn-Sham Slater Determinants

    CERN Document Server

    Fuks, Johanna I; Ruggenthaler, Michael; Maitra, Neepa T

    2016-01-01

    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...

  18. 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...

  19. Analyzing Density Operator in Thermal State for Complicated Time-Dependent Optical Systems

    Directory of Open Access Journals (Sweden)

    Jeong Ryeol Choi

    2014-01-01

    Full Text Available Density operator of oscillatory optical systems with time-dependent parameters is analyzed. In this case, a system is described by a time-dependent Hamiltonian. Invariant operator theory is introduced in order to describe time-varying behavior of the system. Due to the time dependence of parameters, the frequency of oscillation, so-called a modified frequency of the system, is somewhat different from the natural frequency. In general, density operator of a time-dependent optical system is represented in terms of the modified frequency. We showed how to determine density operator of complicated time-dependent optical systems in thermal state. Usually, density operator description of quantum states is more general than the one described in terms of the state vector.

  20. Operator-sum representation of time-dependent density operators and its applications

    CERN Document Server

    Tong, D M; Oh, C H; Chen, J L; Ma, L; Chen, Jing-Ling

    2004-01-01

    We show that any arbitrary time-dependent density operator of an open system can always be described in terms of an operator-sum representation regardless of its initial condition and the path of its evolution in the state space, and we provide a general expression of Kraus operators for arbitrary time-dependent density operator of an $N$-dimensional system. Moreover, applications of our result are illustrated through several examples.

  1. Comparative study of many-body perturbation theory and time-dependent density functional theory in the out-of-equilibrium Anderson model

    OpenAIRE

    Uimonen, A. -M.; Khosravi, E.; Stan, A.; Stefanucci, Gianluca; Kurth, S.; Van Leeuwen, R; Gross, E. K. U.

    2011-01-01

    We study time-dependent electron transport through an Anderson model. The electronic interactions on the impurity site are included via the self-energy approximations at Hartree-Fock (HF), second Born (2B), GW, and T-matrix levels as well as within a time-dependent density functional (TDDFT) scheme based on the adiabatic Bethe-ansatz local density approximation (ABALDA) for the exchange-correlation potential. The Anderson model is driven out of equilibrium by applying a bias to the leads, and...

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

    Science.gov (United States)

    Romaniello, P; de Boeij, P L

    2005-04-22

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

  3. Global fixed point proof for time-dependent density functional theory

    International Nuclear Information System (INIS)

    Time-dependent density-functional theory is the extension of the highly successful ground-state density-functional theory to time-dependent phenomena. The basic theorem by Runge and Gross shows under the assumption of Taylor-expandable external potentials that every observable is in principle uniquely defined by the one-particle density of the quantum system. The van Leeuwen theorem provides under similar restrictions, that there is an auxiliary system of noninteracting particles generating the exact density of the interacting system. This so-called Kohn-Sham construction makes an ab initio solution for big quantum systems feasible. By rewriting the question whether a system is uniquely defined by its density as a fixed point question, we can proof both theorems without assumptions on the time-dependence of the potentials. We discuss implications and applications of this novel approach to fundamental questions of many-body physics.

  4. Adiabatic density surface, neutral density surface, potential density surface, and mixing path

    Institute of Scientific and Technical Information of China (English)

    HUANG Rui-xin

    2014-01-01

    In this paper, adiabatic density surface, neutral density surface and potential density surface are compared. The adiabatic density surface is defined as the surface on which a water parcellcan move adiabatically, without changing its potential temperature and salinity. For a water parcelltaken at a given station and pressure level, the corresponding adiabatic density surface can be determined through simple calculations. This family of surface is neutrally buoyant in the world ocean, and different from other surfaces that are not truly neutrally buoyant. In order to explore mixing path in the ocean, a mixing ratio m is introduced, which is defined as the portion of potential temperature and salinity of a water parcellthat has exchanged with the environment during a segment of migration in the ocean. Two extreme situations of mixing path in the ocean are m=0 (no mixing), which is represented by the adiabatic density curve, and m=1, where the original information is completely lost through mixing. The latter is represented by the neutral density curve. The reality lies in between, namely, 0

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

    CERN Document Server

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

    2016-01-01

    We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear vibrations via the harmonic approximation. The theory of vibrationally resolved UV/Vis spectroscopy is first summarized from the viewpoint of TD-DFTB. The method is benchmarked against time-dependent density functional theory (TD-DFT) calculations for strongly dipole allowed excitations in various aromatic and polar molecules. Using the recent 3ob:freq parameter set of Elstner's group, excellent agreement with TD-DFT calculations using local functionals was achieved.

  6. 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...

  7. Time-dependent density-functional theory with self-interaction correction

    OpenAIRE

    Messud, J.; Dinh, P. M.; Reinhard, P.-G.; Suraud, E.

    2007-01-01

    We discuss an extension of time-dependent density-functional theory by a self-interaction correction (SIC). A strictly variational formulation is given taking care of the necessary constraints. A manageable and transparent propagation scheme using two sets of wavefunctions is proposed and applied to laser excitation with subsequent ionization of a dimer molecule.

  8. Time-dependent quantum fluid density functional theory of hydrogen molecule under intense laser fields

    Indian Academy of Sciences (India)

    Amita Wadehra; B M Deb

    2007-09-01

    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 the femtosecond dynamics of the electron density in the hydrogen molecule interacting with high-intensity laser fields. For this purpose, the GNLSE is solved numerically for many time-steps over a total interaction time of 100 fs, by employing a finite-difference scheme. Various time-dependent (TD) quantities, namely, electron density, ground-state survival probability and dipole moment have been obtained for two laser wavelengths and four different intensities. The high-order harmonics generation (HHG) is also examined. The present approach goes beyond the linear response formalism and, in principle, calculates the TD electron density to all orders of change.

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

    DEFF Research Database (Denmark)

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

    2003-01-01

    correlation function g4(r,t) and corresponding "structure factor" S4(q,t) which measure the spatial correlations between the local liquid density at two points in space, each at two different times, and so are sensitive to dynamical heterogeneity. We study g4(r,t) and S4(q,t) via molecular dynamics......Relaxation in supercooled liquids above their glass transition and below the onset temperature of "slow" dynamics involves the correlated motion of neighboring particles. This correlated motion results in the appearance of spatially heterogeneous dynamics or "dynamical heterogeneity." Traditional...... two-point time-dependent density correlation functions, while providing information about the transient "caging" of particles on cooling, are unable to provide sufficiently detailed information about correlated motion and dynamical heterogeneity. Here, we study a four-point, time-dependent density...

  10. Physical interpretation of time-dependent Hartree-Fock density matrix for heavy ion scattering

    International Nuclear Information System (INIS)

    We suggest a quantum mechanical interpretation of the density matrix of the time-dependent Hartree-Fock theory for heavy ion scattering. We show how with this interpretation the time-dependent Hartree-Fock equations can be derived provided we admit (i) a generalized factorization of a suitably defined average of two-body density matrix elements in terms of a sum of products of the corresponding one-particle elements and (ii) additional semiclassical approximations which convert a sum of products into an antisymmetric product of sums. These ideas, previously recognized within the framework of soliton models, are extended here to include inelastic processes with the excitation of collective modes as the mechanism for producing deep inelastic scattering. An essential feature of the approach is that it provides, in principle, a theoretical method of obtaining exclusive amplitudes. We describe how these might be calculated

  11. Time-dependent density-functional studies on strength functions in neutron-rich nuclei

    OpenAIRE

    Ebata, Shuichiro; Inakura, Tsunenori; Nakatsukasa, Takashi

    2013-01-01

    The electric dipole (E1) strength functions have been systematically calculated based on the time-dependent density functional theory (TDDFT), using the finite amplitude method and the real-time approach to the TDDFT with pairing correlations. The low-energy E1 strengths in neutron-rich isotopes show peculiar behaviors, such as sudden enhancement and reduction, as functions of the neutron numbers.They seem to be due to the interplay between the neutron shell effect and the deformation effect.

  12. 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.

  13. Analysis of Time-Dependent Density Functional Theory of Transition Wavelengths of Thioaldehydes and Thioketones

    Institute of Scientific and Technical Information of China (English)

    HE Xiang; WANG Fan

    2006-01-01

    @@ Thioaldehydes and thioketones are candidates of new photoluminescence materials. The time-dependent density functional theory is applied to calculate the absorption and emission wavelengths of ten thiocarbonyl compounds using both B3LYP and PBE0 functionals. The theoretical results are in agreement with the measurable ones.Furthermore, it is found that the maximum absorption and emission wavelengths are linearly correlated to the C-S bond lengths.

  14. Time-dependent relativistic density functional study of Yb and YbO

    Institute of Scientific and Technical Information of China (English)

    XU WenHua; ZHANG Yong; LIU WenJian

    2009-01-01

    The low-lying electronic states of Yb and YbO are investigated by using time-dependent relativistic density functional theory,which is based on the newly developed exact two-component Hamiltonian resulting from symmetrized elimination of the small component.The nature of the excited states is analyzed by using the full molecular symmetry.The calculated results support the previous experimental assignment of the ground and excited states of YbO.

  15. Time-dependent renormalized Redfield theory II for off-diagonal transition in reduced density matrix

    Science.gov (United States)

    Kimura, Akihiro

    2016-09-01

    In our previous letter (Kimura, 2016), we constructed time-dependent renormalized Redfield theory (TRRT) only for diagonal transition in a reduced density matrix. In this letter, we formulate the general expression for off-diagonal transition in the reduced density matrix. We discuss the applicability of TRRT by numerically comparing the dependencies on the energy gap of the exciton relaxation rate by using the TRRT and the modified Redfield theory (MRT). In particular, we roughly show that TRRT improves MRT for the detailed balance about the excitation energy transfer reaction.

  16. 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

    -range density-functional (DFT) description, is then considered. The resulting time-dependent multi-configuration short-range DFT (TD-MC-srDFT) model is applied to the calculation of singlet excitation energies in H, Be, and ferrocene, considering both short-range local density (srLDA) and generalized gradient......-Lee-Yang-Parr functional (TD-DFT/CAM-B3LYP), and superior to wave-function (TD-MCSCF, symmetry adapted cluster-configuration interaction) and TD-DFT results based on LDA, GGA, and hybrid functionals. © 2013 American Institute of Physics....

  17. Accurate high-harmonic spectra from time-dependent two-particle reduced density matrix theory

    CERN Document Server

    Lackner, Fabian; Sato, Takeshi; Ishikawa, Kenichi L; Burgdörfer, Joachim

    2016-01-01

    The accurate description of the non-linear response of many-electron systems to strong-laser fields remains a major challenge. Methods that bypass the unfavorable exponential scaling with particle number are required to address larger systems. In this paper we present a fully three-dimensional implementation of the time-dependent two-particle reduced density matrix (TD-2RDM) method for many-electron atoms. We benchmark this approach by a comparison with multi-configurational time-dependent Hartree-Fock (MCTDHF) results for the harmonic spectra of beryllium and neon. We show that the TD-2RDM is very well-suited to describe the non-linear atomic response and to reveal the influence of electron-correlation effects.

  18. Time-dependent density-functional theory for open electronic systems

    Institute of Scientific and Technical Information of China (English)

    ZHENG Xiao; WANG RuLin

    2014-01-01

    Time-dependent density-functional theory(TDDFT)has been successfully applied to predict excited-state properties of isolated and periodic systems.However,it cannot address a system coupled to an environment or whose number of electrons is not conserved.To tackle these problems,TDDFT needs to be extended to accommodate open systems.This paper provides a comprehensive account of the recent developments of TDDFT for open systems(TDDFT-OS),including both theoretical and practical aspects.The practicality and accuracy of a latest TDDFT-OS method is demonstrated with two numerical examples:the time-dependent electron transport through a series of quasi-one-dimensional atomic chains,and the real-time electronic dynamics on a two-dimensional graphene surface.The advancement of TDDFT-OS may lead to promising applications in various fields of chemistry,including energy conversion and heterogeneous catalysis.

  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. Relativistic time-dependent density functional calculations for the excited states of the cadmium dimer

    Energy Technology Data Exchange (ETDEWEB)

    Kullie, Ossama, E-mail: kullie@uni-kassel.de [Institute de Chimie de Strasbourg, CNRS et Université de Strasbourg, Laboratoire de Chimie Quantique, 4 rue Blaise Pascal, 67070 Strasbourg (France); Theoretical Physics, Institute for Physics, Department of Mathematics and Natural Science, University of Kassel (Germany)

    2013-03-29

    Highlights: ► The achievement of CAMB3LYP functional for excited states in framework of TD-DFT. ► Relativistic 4-components calculations for the excited states of the Cd{sub 2} dimer. ► Relativistic Spin-Free calculations for the excited states of Cd{sub 2} dimer. ► A comparison of the achievements of different types of DFT approximations upon Cd{sub 2}. - Abstract: In this paper we present a time-dependent density functional study for the ground-state as well the 20-lowest laying excited states of the cadmium dimer Cd{sub 2}, we analyze its spectrum obtained from all electrons calculations performed with time-depended density functional for the relativistic Dirac-Coulomb- and relativistic spin-free-Hamiltonian as implemented in DIRAC-PACKAGE. The calculations were obtained with different density functional approximations, and a comparison with the literature is given as far as available. Our result is very encouraging, especially for the lowest excited states of this dimer, and is expected to be enlightened for similar systems. The result shows that only long-range corrected functionals such as CAMB3LYP, gives the correct asymptotic behavior for the higher states. A comparable but less satisfactory results were obtained with B3LYP and PBE0 functionals. Spin-free-Hamiltonian is shown to be very efficient for systems containing heavy elements such as Cd{sub 2} in frameworks of (time-dependent) density functional without introducing large errors.

  1. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Quijada, M. [Departamento de Fisica de Materiales, Facultad de Quimicas UPV/EHU, Apartado 1072, 20080 San Sebastian (Spain); Donostia International Physics Center DIPC, P. Manuel de Lardizabal 4, 20018 San Sebastian (Spain); Borisov, A.G. [Donostia International Physics Center DIPC, P. Manuel de Lardizabal 4, 20018 San Sebastian (Spain); Universite Paris-Sud, Laboratoire des Collisions Atomiques et Moleculaires (France); CNRS, UMR 8625, Laboratoire des Collisions Atomiques et Moleculaires, LCAM, Batiment 351, UPS-11, Orsay, 91405 Orsay Cedex (France); Muino, R.D. [Donostia International Physics Center DIPC, P. Manuel de Lardizabal 4, 20018 San Sebastian (Spain); Centro de Fisica de Materiales, Centro Mixto CSIC-UPV/EHU, Edificio Korta, Avenida de Tolosa 72, 20018 San Sebastian (Spain)

    2008-06-15

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

  3. Local density of states of dc-biased superlattices with time-dependent imperfection

    Institute of Scientific and Technical Information of China (English)

    Yan Wei-Xian; Li Xiang-Rong

    2006-01-01

    The single-particle Green's function for a dc-biased superlattices with single impurity potential varying harmonically with time has been obtained in the framework of u (t,t') method and Floquet-Green's function.The calculation of the local density of states shows that new states will emerge between the resonant Wannier-Stark states as a result of the intervention of time-dependent impurity potential,and the increase in electric field strength of impurity will result in the growing of the number of new states between the gaps of neighbouring Stark ladders.

  4. 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)

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

    Science.gov (United States)

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

    2016-05-01

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

  6. Model atomic systems in intense laser fields. Exact time-dependent density functional and Floquet theory

    International Nuclear Information System (INIS)

    Describing the quantum dynamics in strong time-dependent external fields is challenging for at least two reasons. Firstly, the external driver has to be treated in a non-perturbative way. Secondly, correlations, responsible for phenomena such as single-photon double ionization, nonsequential double ionization, autoionization, Auger decay etc., have to be taken into account. The ab initio solution of the time-dependent Schroedinger equation for a many-body system is feasible for only a few constituents. Density functional theory (DFT) has been successful in overcoming the exponentially increasing complexity of solving the stationary Schroedinger equation in electronic structure applications. Its time-dependent extension (TDDFT) is widely applied within the linear response domain. However, its success when it comes to highly correlated electron dynamics in, for instance, strong laser fields, is very limited, reasons being the lack of a sufficiently accurate exchange-correlation potential in the Kohn-Sham equation and functionals for the relevant observables. Numerically exactly solvable model systems are hence very useful to proceed with the further development of TDDFT. In this thesis, the exact exchange-correlation potential for the highly correlated process of autoionization in a model Helium atom is constructed. Besides applying a suitable many-body technique one may try to employ the time-periodicity of external drivers such as laser fields. The Floquet theorem allows to rewrite partial differential equations with timeperiodic coefficients as sets of time-independent algebraic equations. If the Floquet theorem could also be applied to the time-dependent Kohn-Sham equation of TDDFT the time-dependent many-body problem could be reduced to a time-independent one. In this thesis, it is investigated under which circumstances this is possible. To that end a method is introduced to extract the information about light-induced states (Floquet states) and their

  7. Localized operator partitioning method for electronic excitation energies in the time-dependent density functional formalism

    CERN Document Server

    Nagesh, Jayashree; Brumer, Paul; Izmaylov, Artur F

    2016-01-01

    We extend the localized operator partitioning method (LOPM) [J. Nagesh, A.F. Izmaylov, and P. Brumer, J. Chem. Phys. 142, 084114 (2015)] to the time-dependent density functional theory (TD-DFT) framework to partition molecular electronic energies of excited states in a rigorous manner. A molecular fragment is defined as a collection of atoms using Stratman-Scuseria-Frisch atomic partitioning. A numerically efficient scheme for evaluating the fragment excitation energy is derived employing a resolution of the identity to preserve standard one- and two-electron integrals in the final expressions. The utility of this partitioning approach is demonstrated by examining several excited states of two bichromophoric compounds: 9-((1-naphthyl)-methyl)-anthracene and 4-((2-naphthyl)-methyl)-benzaldehyde. The LOPM is found to provide nontrivial insights into the nature of electronic energy localization that are not accessible using simple density difference analysis.

  8. Existence, uniqueness, and construction of the density-potential mapping in time-dependent density-functional theory

    International Nuclear Information System (INIS)

    In this work we review the mapping from densities to potentials in quantum mechanics, which is the basic building block of time-dependent density-functional theory and the Kohn–Sham construction. We first present detailed conditions such that a mapping from potentials to densities is defined by solving the time-dependent Schrödinger equation. We specifically discuss intricacies connected with the unboundedness of the Hamiltonian and derive the local-force equation. This equation is then used to set up an iterative sequence that determines a potential that generates a specified density via time propagation of an initial state. This fixed-point procedure needs the invertibility of a certain Sturm–Liouville problem, which we discuss for different situations. Based on these considerations we then present a discussion of the famous Runge–Gross theorem which provides a density-potential mapping for time-analytic potentials. Further we give conditions such that the general fixed-point approach is well-defined and converges under certain assumptions. Then the application of such a fixed-point procedure to lattice Hamiltonians is discussed and the numerical realization of the density-potential mapping is shown. We conclude by presenting an extension of the density-potential mapping to include vector-potentials and photons. (topical review)

  9. 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.)

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

    International Nuclear Information System (INIS)

    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.)

  11. 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).

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

    Science.gov (United States)

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

    2012-06-01

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

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

    CERN Document Server

    Schuetrumpf, B; Reinhard, P -G

    2016-01-01

    Time-dependent density functional theory is widely used to describe excitations of many-fermion systems. In its many applications, 3D coordinate-space representation is used, and infinite-domain calculations are limited to a finite volume represented by a box. For finite quantum systems (atoms, molecules, nuclei), the commonly used periodic or reflecting boundary conditions introduce spurious quantization of the continuum states and artificial reflections from boundary; hence, an incorrect treatment of evaporated particles. These artifacts can be practically cured by introducing absorbing boundary conditions (ABC) through an absorbing potential in a certain boundary region sufficiently far from the described system. But also the calculations of infinite matter (crystal electrons, quantum fluids, neutron star crust) suffer artifacts from a finite computational box. In this regime, twist- averaged boundary conditions (TABC) have been used successfully to diminish the finite-volume effects. In this work, we exte...

  14. Assessment of time-dependent density functional schemes for computing the oscillator strengths of benzene, phenol, aniline, and fluorobenzene

    Science.gov (United States)

    Miura, Masanori; Aoki, Yuriko; Champagne, Benoît

    2007-08-01

    In present study the relevance of using the time-dependent density functional theory (DFT) within the adiabatic approximation for computing oscillator strengths (f) is assessed using different LDA, GGA, and hybrid exchange-correlation (XC) functionals. In particular, we focus on the lowest-energy valence excitations, dominating the UV/visible absorption spectra and originating from benzenelike HOMO (π)→LUMO(π*) transitions, of several aromatic molecules: benzene, phenol, aniline, and fluorobenzene. The TDDFT values are compared to both experimental results obtained from gas phase measurements and to results determined using several ab initio schemes: random phase approximation (RPA), configuration interaction single (CIS), and a series of linear response coupled-cluster calculations, CCS, CC2, and CCSD. In particular, the effect of the amount of Hartree-Fock (HF) exchange in the functional is highlighted, whereas a basis set investigation demonstrates the need of including diffuse functions. So, the hybrid XC functionals—and particularly BHandHLYP—provide f values in good agreement with the highly correlated CCSD scheme while these can be strongly underestimated using pure DFT functionals. These results also display systematic behaviors: (i) larger f and squares of the transition dipole moments (∣μ∣2) are associated with larger excitation energies (ΔE); (ii) these relationships present generally a linear character with R >0.9 in least-squares fit procedures; (iii) larger amounts of HF exchange in the XC functional lead to larger f, ∣μ∣2, as well as ΔE values; (iv) these increases in f, ∣μ ∣2, and ΔE are related to increased HOMO-LUMO character; and (v) these relationships are, however, not universal since the linear regression parameters (the slopes and the intercepts at the origin) depend on the system under investigation as well as on the nature of the excited state.

  15. Representing the thermal state in time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Modine, N. A. [Sandia National Laboratories, Albuquerque, New Mexico 87185-1315 (United States); Hatcher, R. M. [Advanced Logic Lab, Samsung Semiconductor, Inc., Austin, Texas 78754 (United States)

    2015-05-28

    Classical molecular dynamics (MD) provides a powerful and widely used approach to determining thermodynamic properties by integrating the classical equations of motion of a system of atoms. Time-Dependent Density Functional Theory (TDDFT) provides a powerful and increasingly useful approach to integrating the quantum equations of motion for a system of electrons. TDDFT efficiently captures the unitary evolution of a many-electron state by mapping the system into a fictitious non-interacting system. In analogy to MD, one could imagine obtaining the thermodynamic properties of an electronic system from a TDDFT simulation in which the electrons are excited from their ground state by a time-dependent potential and then allowed to evolve freely in time while statistical data are captured from periodic snapshots of the system. For a variety of systems (e.g., many metals), the electrons reach an effective state of internal equilibrium due to electron-electron interactions on a time scale that is short compared to electron-phonon equilibration. During the initial time-evolution of such systems following electronic excitation, electron-phonon interactions should be negligible, and therefore, TDDFT should successfully capture the internal thermalization of the electrons. However, it is unclear how TDDFT represents the resulting thermal state. In particular, the thermal state is usually represented in quantum statistical mechanics as a mixed state, while the occupations of the TDDFT wavefunctions are fixed by the initial state in TDDFT. We work to address this puzzle by (A) reformulating quantum statistical mechanics so that thermodynamic expectations can be obtained as an unweighted average over a set of many-body pure states and (B) constructing a family of non-interacting (single determinant) TDDFT states that approximate the required many-body states for the canonical ensemble.

  16. Hydrogen-bonded Intramolecular Charge Transfer Excited State of Dimethylaminobenzophenone using Time Dependent Density Functional Theory

    Institute of Scientific and Technical Information of China (English)

    Yu-ling Chu; Zhong Yang; Zhe-feng Pan; Jing Liu; Yue-yi Han; Yong Ding; Peng Song

    2012-01-01

    Density functional theory and time-dependent density-functional theory have been used to investigate the photophysical properties and relaxation dynamics of dimethylaminobenzophenone (DMABP) and its hydrogen-bonded DMABP-MeOH dimer.It is found that,in nonpolar aprotic solvent,the transitions from S0 to S1 and S2 states of DMABP have both n→π* and π→π* characters,with the locally excited feature mainly located on the C=O group and the partial CT one characterized by electron transfer mainly from the dimethylaminophenyl group to the C=O group.But when the intermolecular hydrogen bond C=O…H-O is formed,the highly polar intramolecular charge transfer character switches over to the first excited state of DMABP-MeOH dimer and the energy difference between the two lowlying electronically excited states increases.To gain insight into the relaxation dynamics of DMABP and DMABP-MeOH dimer in the excited state,the potential energy curves for conformational relaxation are calculated.The formation of twisted intramolecular charge transfer state via diffusive twisting motion of the dimethylamino/dimethylaminophenyl groups is found to be the major relaxation process.In addition,the decay of the S1 state of DMABP-MeOH dimer to the ground state,through nonradiative intermolecular hydrogen bond stretching vibrations,is facilitated by the formation of the hydrogen bond between DMABP and alcohols.

  17. Time-dependent density functional study on the excitation spectrum of point defects in semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Gali, Adam [Research Institute for Solid State Physics and Optics, Hungarian Academy of Sciences, PO Box 49, Budapest 1525 (Hungary); Department of Atomic Physics, Budapest University of Technology and Economics, Budafoki ut 8, 1111 Budapest (Hungary)

    2011-06-15

    A common fingerprint of the electrically active point defects in semiconductors is the transition between their localized defect states upon excitation, which may result in characteristic absorption or photoluminescence spectrum. While density functional calculations have been very successful in exploring the ground-state properties like formation energies or hyperfine tensors the density functional theory (DFT), in principle, is not capable of providing reliable excitation spectrum. Time-dependent (TD)-DFT, however, addresses this issue which makes possible to study the properties of point defects associated with their excited states. In this paper, we apply the TD-DFT on two characteristic examples: the well-known nitrogen-vacancy defect in diamond and the less known divacancy in silicon carbide. The former defect is a leading candidate in solid state quantum bit applications where detailed knowledge about the excitation spectrum is extremely important. The excitation property of divacancy will be also studied and its relevance in different applications will be discussed. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

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

    CERN Document Server

    Rebolini, Elisa

    2015-01-01

    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 four small molecules: N2, CO2, H2CO, and C2H4. The results suggest that the addition of the long-range second-order Bethe-Salpeter correlation kernel overall slightly improves the excitation energies.

  19. Charge-Transfer in Time-Dependent Density Functional Theory: Insights from the Asymmetric Hubbard Dimer

    CERN Document Server

    Fuks, J I

    2013-01-01

    We show that an asymmetric two-fermion two-site Hubbard model illustrates the essential features of long-range charge-transfer dynamics in a real-space molecule. We apply a resonant field that transfers one fermion from one site to the other. Via constrained search we find the exact ground-state exchange-correlation functional, and use it to propagate the Kohn-Sham system, giving the first "adiabatically-exact" calculation of time-resolved charge-transfer. This propagation fails to properly transfer charge. We analyze why by comparing the exact and adiabatically-exact potentials and discuss the role of the derivative discontinuity. The implication for real-space molecules is that even the best possible adiabatic approximation, despite capturing non-local step features relevant to dissociation and charge-transfer excitations, cannot capture fully time-resolved charge-transfer dynamics.

  20. 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.

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

    CERN Document Server

    Wang, H; Kühn, O

    2016-01-01

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

  2. Real time propagation of the exact two component time-dependent density functional theory

    Science.gov (United States)

    Goings, Joshua J.; Kasper, Joseph M.; Egidi, Franco; Sun, Shichao; Li, Xiaosong

    2016-09-01

    We report the development of a real time propagation method for solving the time-dependent relativistic exact two-component density functional theory equations (RT-X2C-TDDFT). The method is fundamentally non-perturbative and may be employed to study nonlinear responses for heavy elements which require a relativistic Hamiltonian. We apply the method to several group 12 atoms as well as heavy-element hydrides, comparing with the extensive theoretical and experimental studies on this system, which demonstrates the correctness of our approach. Because the exact two-component Hamiltonian contains spin-orbit operators, the method is able to describe the non-zero transition moment of otherwise spin-forbidden processes in non-relativistic theory. Furthermore, the two-component approach is more cost effective than the full four-component approach, with similar accuracy. The RT-X2C-TDDFT will be useful in future studies of systems containing heavy elements interacting with strong external fields.

  3. Real time propagation of the exact two component time-dependent density functional theory.

    Science.gov (United States)

    Goings, Joshua J; Kasper, Joseph M; Egidi, Franco; Sun, Shichao; Li, Xiaosong

    2016-09-14

    We report the development of a real time propagation method for solving the time-dependent relativistic exact two-component density functional theory equations (RT-X2C-TDDFT). The method is fundamentally non-perturbative and may be employed to study nonlinear responses for heavy elements which require a relativistic Hamiltonian. We apply the method to several group 12 atoms as well as heavy-element hydrides, comparing with the extensive theoretical and experimental studies on this system, which demonstrates the correctness of our approach. Because the exact two-component Hamiltonian contains spin-orbit operators, the method is able to describe the non-zero transition moment of otherwise spin-forbidden processes in non-relativistic theory. Furthermore, the two-component approach is more cost effective than the full four-component approach, with similar accuracy. The RT-X2C-TDDFT will be useful in future studies of systems containing heavy elements interacting with strong external fields. PMID:27634251

  4. Coupled-Cluster and Linear-Response Time-Dependent Density-Functional Theory Perspectives on Particle-Particle Random-Phase Approximation

    Science.gov (United States)

    Peng, Degao; van Aggelen, Helen; Steinmann, Stephan; Yang, Yang; Yang, Weitao; Duke University Team

    2014-03-01

    The particle-particle random-phase approximation (pp-RPA) recently attracts extensive interests in quantum chemistry recently. Pp-RPA is a versatile model to calculate ground-state correlation energies, and double ionization potential/double electron affinity. We inspect particle-particle random-phase approximation in different perspectives to further understand its theoretical fundamentals. Viewed as summation of all ladder diagrams, the pp-RPA correlation energy is proved to be analytically equivalent to the ladder coupled-cluster doubles (ladder-CCD) theory. With this equivalence, we can make use of various well-established coupled-cluster techniques to study pp-RPA. Furthermore, we establish linear-response time-dependent density-functional theory with pairing fields (TDDFT-PF), where pp-RPA can be interpreted as the mean-field approximation to a general theory. TDDFT-PF is closely related to the density-functional theory of superconductors, but is applied to normal systems to capture exact N plus/minus 2 excitations. In the linear-response regime, both the adiabatic and non-adiabatic TDDFT-PF equations are established. This sets the fundamentals for further density-functional developments aiming for pp-RPA. These theoretical perspectives will be very helpful for future study.

  5. A relativistic time-dependent density functional study of the excited states of the mercury dimer

    Energy Technology Data Exchange (ETDEWEB)

    Kullie, Ossama, E-mail: kullie@uni-kassel.de, E-mail: ossama.kullie@unistra.fr [Institute de Chimie de Strasbourg, CNRS et Université de Strasbourg, Laboratoire de Chimie Quantique, 4 rue Blaise Pascal, 67070 Strasbourg, France and Theoretical Physics, Institute for Physics, Department of Mathematics and Natural Science, University of Kassel, D-34127 Kassel (Germany)

    2014-01-14

    In previous works on Zn{sub 2} and Cd{sub 2} dimers we found that the long-range corrected CAMB3LYP gives better results than other density functional approximations for the excited states, especially in the asymptotic region. In this paper, we use it to present a time-dependent density functional (TDDFT) study for the ground-state as well as the excited states corresponding to the (6s{sup 2} + 6s6p), (6s{sup 2} + 6s7s), and (6s{sup 2} + 6s7p) atomic asymptotes for the mercury dimer Hg{sub 2}. We analyze its spectrum obtained from all-electron calculations performed with the relativistic Dirac-Coulomb and relativistic spinfree Hamiltonian as implemented in DIRAC-PACKAGE. A comparison with the literature is given as far as available. Our result is excellent for the most of the lower excited states and very encouraging for the higher excited states, it shows generally good agreements with experimental results and outperforms other theoretical results. This enables us to give a detailed analysis of the spectrum of the Hg{sub 2} including a comparative analysis with the lighter dimers of the group 12, Cd{sub 2}, and Zn{sub 2}, especially for the relativistic effects, the spin-orbit interaction, and the performance of CAMB3LYP and is enlightened for similar systems. The result shows, as expected, that spinfree Hamiltonian is less efficient than Dirac-Coulomb Hamiltonian for systems containing heavy elements such as Hg{sub 2}.

  6. A revised electronic Hessian for approximate time-dependent density functional theory.

    Science.gov (United States)

    Ziegler, Tom; Seth, Michael; Krykunov, Mykhaylo; Autschbach, Jochen

    2008-11-14

    Time-dependent density functional theory (TD-DFT) at the generalized gradient level of approximation (GGA) has shown systematic errors in the calculated excitation energies. This is especially the case for energies representing electron transitions between two separated regions of space or between orbitals of different spatial extents. It will be shown that these limitations can be attributed to the electronic ground state Hessian G(GGA). Specifically, we shall demonstrate that the Hessian G(GGA) can be used to describe changes in energy due to small perturbations of the electron density (Deltarho), but it should not be applied to one-electron excitations involving the density rearrangement (Deltarho) of a full electron charge. This is in contrast to Hartree-Fock theory where G(HF) has a trust region that is accurate for both small perturbations and one-electron excitations. The large trust radius of G(HF) can be traced back to the complete cancellation of Coulomb and exchange terms in Hartree-Fock (HF) theory representing self-interaction (complete self-interaction cancellation, CSIC). On the other hand, it is shown that the small trust radius for G(GGA) can be attributed to the fact that CSIC is assumed for GGA in the derivation of G(GGA) although GGA (and many other approximate DFT schemes) exhibits incomplete self-interaction cancellation (ISIC). It is further shown that one can derive a new matrix G(R-DFT) with the same trust region as G(HF) by taking terms due to ISIC properly into account. Further, with TD-DFT based on G(R-DFT), energies for state-to-state transitions represented by a one-electron excitation (psi(i)-->psi(a)) are approximately calculated as DeltaE(ai). Here DeltaE(ai) is the energy difference between the ground state Kohn-Sham Slater determinant and the energy of a Kohn-Sham Slater determinant where psi(i) has been replaced by psi(a). We make use of the new Hessian in two numerical applications involving charge-transfer excitations. It is

  7. Electronic and optical properties of pure and modified diamondoids studied by many-body perturbation theory and time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Demján, Tamás [Institute of Physics, Loránd Eötvös University, Pázmány Péter sétány 1/A, H-1117 Budapest (Hungary); Institute for Solid State Physics and Optics, Wigner Research Center for Physics, Hungarian Academy of Sciences, P.O. Box 49, H-1525 Budapest (Hungary); Vörös, Márton [Department of Atomic Physics, Budapest University of Technology and Economics, Budafoki út 8., H-1111 Budapest (Hungary); Palummo, Maurizia [Dipartimento di Fisica, Universitá di Roma “Tor Vergata”, Via della Ricerca Scientifica 1, 00133 Roma (Italy); Gali, Adam [Institute for Solid State Physics and Optics, Wigner Research Center for Physics, Hungarian Academy of Sciences, P.O. Box 49, H-1525 Budapest (Hungary); Department of Atomic Physics, Budapest University of Technology and Economics, Budafoki út 8., H-1111 Budapest (Hungary)

    2014-08-14

    Diamondoids are small diamond nanoparticles (NPs) that are built up from diamond cages. Unlike usual semiconductor NPs, their atomic structure is exactly known, thus they are ideal test-beds for benchmarking quantum chemical calculations. Their usage in spintronics and bioimaging applications requires a detailed knowledge of their electronic structure and optical properties. In this paper, we apply density functional theory (DFT) based methods to understand the electronic and optical properties of a few selected pure and modified diamondoids for which accurate experimental data exist. In particular, we use many-body perturbation theory methods, in the G{sub 0}W{sub 0} and G{sub 0}W{sub 0}+BSE approximations, and time-dependent DFT in the adiabatic local density approximation. We find large quasiparticle gap corrections that can exceed thrice the DFT gap. The electron-hole binding energy can be as large as 4 eV but it is considerably smaller than the GW corrections and thus G{sub 0}W{sub 0}+BSE optical gaps are about 50% larger than the Kohn-Sham (KS) DFT gaps. We find significant differences between KS time-dependent DFT and GW+BSE optical spectra on the selected diamondoids. The calculated G{sub 0}W{sub 0} quasiparticle levels agree well with the corresponding experimental vertical ionization energies. We show that nuclei dynamics in the ionization process can be significant and its contribution may reach about 0.5 eV in the adiabatic ionization energies.

  8. Dynamics of observables and exactly solvable quantum problems: Using time-dependent density-functional theory to control quantum systems

    Science.gov (United States)

    Farzanehpour, M.; Tokatly, I. V.

    2016-05-01

    We use analytic (current) density-potential maps of time-dependent (current) density-functional theory [TD(C)DFT] to inverse engineer analytically solvable time-dependent quantum problems. In this approach the driving potential (the control signal) and the corresponding solution of the Schrödinger equation are parametrized analytically in terms of the basic TD(C)DFT observables. We describe the general reconstruction strategy and illustrate it with a number of explicit examples. First we consider the real space one-particle dynamics driven by a time-dependent electromagnetic field and recover, from the general TDDFT reconstruction formulas, the known exact solution for a driven oscillator with a time-dependent frequency. Then we use analytic maps of the lattice TD(C)DFT to control quantum dynamics in a discrete space. As a first example we construct a time-dependent potential which generates prescribed dynamics on a tight-binding chain. Then our method is applied to the dynamics of spin-1/2 driven by a time-dependent magnetic field. We design an analytic control pulse that transfers the system from the ground to excited state and vice versa. This pulse generates the spin flip thus operating as a quantum not gate.

  9. Tuning of the excited state properties of phenylenevinylene oligomers : A time-dependent density functional theory study

    NARCIS (Netherlands)

    Grozema, FC; Telesca, R; Snijders, JG; Siebbeles, LDA

    2003-01-01

    This paper discusses a time-dependent density functional theory study of the effect of molecular structure on the excited state polarizability of conjugated molecules. A short phenylenevinylene oligomer containing three phenyl rings (PV2, distyryl benzene) is taken as a model system. Introduction of

  10. Density-constrained time-dependent Hartree-Fock calculation of $^{16}$O+$^{208}$Pb fusion cross sections

    OpenAIRE

    Umar, A. S.; Oberacker, V. E.

    2008-01-01

    We present a fully microscopic study of the $^{16}$O+$^{208}$Pb fusion using the density-constrained time-dependent Hartree-Fock theory. The calculated fusion cross-sections are in good agreement with the experimental data for the entire energy range indicating that the incorporation of dynamical effects is crucial in describing heavy-ion fusion.

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

    Science.gov (United States)

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

    2016-09-01

    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. PMID:27608987

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

    Science.gov (United States)

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

    2016-09-01

    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.

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

    Science.gov (United States)

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

    2016-09-01

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

  14. Relativistic time-dependent density functional theory, a study of the ground and excited states of the zinc dimer

    Energy Technology Data Exchange (ETDEWEB)

    Kullie, Ossama [CNRS et Universite de Strasbourg, Institut de Chimie, Laboratoire de Chimie Quantique, 1 Rue Blaise Pascal, F- 67008 Strasbourg cedex (France)

    2012-07-01

    In this poster I present a (time-dependent) density functional study of the 20 low-lying excited states as well the ground states of the zinc dimer Zn{sub 2}. I analyze the spectrum of the dimer obtained form all electrons calculations which are performed using time-depended density functional with a relativistic 4-components-, and spin-free-Hamiltonian. I show results for different well-known density functional approximations, in comparing with literature and experimental values, the results are very encouraging, especially for the lowest excited states of these dimers. However, the results show that only the long-range corrected functionals such CAMB3LYP gives the correct asymptotic behavior for the higher states, for which the best result is obtained, and a comparable result is obtained from PBE0 functional.

  15. 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.

  16. Photoactivity of Molecule-TiO2 Clusters with Time-Dependent Density-Functional Theory.

    Science.gov (United States)

    Luppi, E; Urdaneta, I; Calatayud, M

    2016-07-14

    The interaction of molecules with titanium oxide substrates may lead to substantial modifications of their optical properties, in particular a red shift of the absorption spectrum compared to that of bare titania. In the present paper we discuss the role of the interface between two molecules, catechol and dopamine, with gas-phase (TiO2)N clusters (N = 2, 4, 6). We studied, for the interface, the bidentate modes (the molecule bonded to two Ti sites via its two oxygen sites), which was the most energetically favorable, followed by the chelated modes (the molecule bonded to one Ti site via its two oxygen sites), and the monodentate mode (the molecule bonded to one Ti site via one oxygen site). The absorption spectra were calculated with time-dependent functional-theory with CAM-B3LYP for the description of charge-transfer excitations. We observe a red shift of the molecule/cluster systems with respect to the molecules and clusters alone. Moreover, the chelated mode was found to present bands at lower energies than the other modes, making it the most interesting mode to tune the absorption edge of these systems. PMID:27082739

  17. Ab-initio angle and energy resolved photoelectron spectroscopy with time-dependent density-functional theory

    CERN Document Server

    De Giovannini, U; Marques, M A L; Appel, H; Gross, E K U; Rubio, A

    2012-01-01

    We present a time-dependent density-functional method able to describe the photoelectron spectrum of atoms and molecules when excited by laser pulses. This computationally feasible scheme is based on a geometrical partitioning that efficiently gives access to photoelectron spectroscopy in time-dependent density-functional calculations. By using a geometrical approach, we provide a simple description of momentum-resolved photoe- mission including multi-photon effects. The approach is validated by comparison with results in the literature and exact calculations. Furthermore, we present numerical photoelectron angular distributions for randomly oriented nitrogen molecules in a short near infrared intense laser pulse and helium-(I) angular spectra for aligned carbon monoxide and benzene.

  18. Fusion and quasi-fission in heavy systems with the microscopic time-dependent energy density functional theory

    OpenAIRE

    Washiyama Kouhei

    2015-01-01

    Fusion hindrance, where fusion probability in heavy systems is strongly hindered compared with that in light and medium-mass systems, is analyzed by the microscopic time-dependent energy density functional theory. From trajectories obtained for fusion reactions, we extract nucleus-nucleus potential and one-body energy dissipation for the entrance channel of fusion reactions in heavy systems. We find that a barrier structure disappears and an increase behavior is observed in the obtained poten...

  19. 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.

  20. Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters.

    Science.gov (United States)

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

    2015-11-01

    Excited-state descriptors based on the one-particle transition density matrix referring to the exciton picture have been implemented for time-dependent density functional theory. State characters such as local, extended ππ(∗), Rydberg, or charge transfer can be intuitively classified by simple comparison of these descriptors. Strong effects of the choice of the exchange-correlation kernel on the physical nature of excited states can be found and decomposed in detail leading to a new perspective on functional performance and the design of new functionals.

  1. 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.

  2. Evaluation of intramolecular charge transfer state of 4-, -dimethylamino cinnamaldehyde using time-dependent density functional theory

    Indian Academy of Sciences (India)

    Surajit Ghosh; K V S Girish; Subhadip Ghosh

    2013-07-01

    Intramolecular charge transfer of 4-,-dimethylamino cinnamaldehyde (DMACA) in vacuum and in five different aprotic solvents has been studied by using time-dependent density functional theory (TDDFT). Polarizable continuum model (PCM) was employed to consider solvent-solute interactions. The potential energy curves were constructed at different torsional angle of ,-dimethylamino moiety with respect to the adjacent phenyl ring. A large bathochromic shift in our calculated emission and absorption energies for polar solvents is a clear reminiscent of charge transfer nature of the excited state. Finally, the reported results are in agreement with experimental findings.

  3. Investigation of intense femto-second laser ionization and dissociation of methane with time-dependent density-functional approach

    Science.gov (United States)

    Irani, E.; Sadighi-Bonabi, R.; Anvari, A.

    2014-06-01

    Three dimensional calculations of electronic dynamics of CH4 in a strong laser field are presented with time-dependent density-functional theory. Time evolution of dipole moment and electron localization function is presented. The dependence of dissociation rate on the laser characters is shown and optimal effective parameters are evaluated. The optimum field leads to 76% dissociation probability for GAUSSIAN envelope and 40 fs (FWHM) at 1016 W cm-2. The dissociation probability is calculated by optimum convolution of dual short pulses. By combining of field assisted dissociation process and Ehrenfest molecular dynamics, time variation of bond length, velocity and orientation effect are investigated.

  4. Application of object-oriented programming in a time-dependent density-functional theory calculation of exciton binding energies

    CERN Document Server

    Yang, Zeng-hui

    2013-01-01

    This paper discusses the benefits of object-oriented programming to scientific computing, using our recent calculations of exciton binding energies with time-dependent density-functional theory (arXiv: 1302.6972) as a case study. We find that an object-oriented approach greatly facilitates the development, the debugging, and the future extension of the code by promoting code reusing. We show that parallelism is added easily in our code in a object-oriented fashion with ScaLAPACK, Boost::MPI and OpenMP.

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

    Science.gov (United States)

    He, Shenglai; Russakoff, Arthur; Li, Yonghui; Varga, Kálmán

    2016-07-01

    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.

  6. Generalized Floquet formulation of time-dependent density functional theory for many-electron systems in intense laser fields

    International Nuclear Information System (INIS)

    We present some recent new developments of the generalized Floquet formulation of time-dependent density functional theory (TDDFT) for nonperturbative treatment of multiphoton processes of many-electron quantum systems in intense monochromatic or multi-color laser fields. It is shown that the periodically or quasi-periodically (polychromatic) time-dependent Kohn-Sham equations can be exactly transformed into an equivalent time-independent Floquet Hamiltonian matrix eigenvalue problems. A procedure is presented for the treatment of bound-bound transitions. For the bound-free transitions, such as multiphoton ionization (MPI) or multiphoton dissociation processes, we introduce the notion of 'complex density' and present a non-Hermitian Floquet formalism for the treatment of complex quasi-energies of individual spin-orbitals and total many-electron systems. The procedure is demonstrated by a case study of photoionization of He atoms in the photon energy range of 25 to 50 eV. Good agreement with recent experimental data is obtained. We also perform some MPI study of He and Be atoms in intense monochromatic and two-color laser fields

  7. Density functional approaches to collective phenomena in nuclei: Time-dependent density-functional theory for perturbative and non-perturbative nuclear dynamics

    OpenAIRE

    Nakatsukasa, Takashi

    2012-01-01

    We present the basic concepts and our recent developments in the density functional approaches with the Skyrme functionals for describing nuclear dynamics at low energy. The time-dependent density-functional theory (TDDFT) is utilized for the exact linear response with an external perturbation. For description of collective dynamics beyond the perturbative regime, we present a theory of a decoupled collective submanifold to describe for a slow motion based on the TDDFT. Selected applications ...

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

    CERN Document Server

    Wopperer, P; Reinhard, P -G; Suraud, E

    2014-01-01

    Various ways to analyze the dynamical response of clusters and molecules to electromagnetic perturbations exist. 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 total ionization, Photo-Electron Spectra, Photoelectron Angular Distributions, and ideally combined PES/PAD, with a long history in molecular physics, also increasingly used in cluster physics. Recent progress in the design of new light sources (high intensity and/or frequency, ultra short pulses) opens new possibilities for measurements and thus has renewed the interest on the analysis of dynamical scenarios through these observables, well beyond a simple access to a density of states. This, in turn, has motivated many theoretical investigations of the dynamics of electronic emission for molecules and clusters. A theoretical tool of choice is here Time-Dependent Density Functional Theory (TDDFT) propagated in real tim...

  9. Modified linear response for time-dependent density-functional theory: Application to Rydberg and charge-transfer excitations

    International Nuclear Information System (INIS)

    We present an improved ab initio time-dependent density-functional theory (TDDFT) approach to electronic excitations. A conventional TDDFT scheme within the local-density approximation (LDA) inaccurately predicts Rydberg and charge-transfer excitation energies, mainly because the electron-hole (e-h) interaction is inappropriately described in these excitations, as can be found by analyzing the linear response formula [M. Petersilka, U. J. Gossmann, and E. K. U. Gross, Phys. Rev. Lett. 76, 1212 (1996)]. When the formula is averaged over the electron occupation, the inappropriate e-h interaction within LDA is corrected to become explicitly similar to that of the exact exchange system. As anticipated from the similarity, our proposed scheme of modified linear response greatly improves the prediction of the problematic excitations, which are exemplified for typical molecules

  10. Absorption and Fluorescence Properties of Oligothiophene Biomarkers from Long-Range-Corrected Time-Dependent Density Functional Theory

    CERN Document Server

    Wong, Bryan M; Della Sala, Fabio; 10.1039/b901743g

    2009-01-01

    The absorption and fluorescence properties in a class of oligothiophene push-pull biomarkers are investigated with a long-range-corrected (LC) density functional method. Using linear response time-dependent density functional theory (TDDFT), we calculate excitation energies, fluorescence energies, oscillator strengths, and excited-state dipole moments. To benchmark and assess the quality of the LC-TDDFT formalism, an extensive comparison is made between LC-BLYP excitation energies and approximate coupled cluster singles and doubles (CC2) calculations. When using a properly-optimized value of the range parameter, "mu", we find that the LC technique provides an accurate description of charge-transfer excitations as a function of biomarker size and chemical functionalization. In contrast, we find that re-optimizing the fraction of Hartree Fock exchange in conventional hybrid functionals still yields an inconsistent description of excitation energies and oscillator strengths for the two lowest excited states in o...

  11. 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.

  12. Modeling atoms in laser fields using time-dependent density functional theory: Applicability of the frozen-core approximation

    International Nuclear Information System (INIS)

    We check the validity of the frozen-core approximation (FCA) in time-dependent density functional theory (TDDFT) for an atom interacting with a laser field. For this purpose we investigate an exactly solvable 1D model for Li with the help of TDDFT considering different exchange-correlation (XC) functionals. Observables such as the ionisation rate, the energy absorption rate and the dipole expectation value are obtained with and without FCA. Comparisons among the different TDDFT results on one hand and with the exact numerical solution of the time-dependent Schroedinger equation on the other hand show that the propagation of core electrons in time does significantly affect the observables of the valence electron. Additionally, we find a strong dependency of TDDFT observables on the XC functional used even though the values for the ionisation potentials are equal. We conclude that pseudopotentials (which apply the FCA or even bolder approximations) must yield inaccurate results in TDDFT simulations of strong-field ionization even for an otherwise exact XC functional.

  13. Fission fragment charge and mass distributions in 239Pu(n,f) in the adiabatic nuclear energy density functional theory

    CERN Document Server

    Regnier, D; Schunck, N; Verriere, M

    2016-01-01

    Accurate knowledge of fission fragment yields is an essential ingredient of numerous applications ranging from the formation of elements in the r-process to fuel cycle optimization for nuclear energy. The need for a predictive theory applicable where no data is available is an incentive to develop a fully microscopic approach to fission dynamics. In this work, we calculate the pre-neutron emission charge and mass distributions of the fission fragments formed in the neutron-induced fission of 239Pu using a microscopic method based on nuclear energy density functional (EDF) method, where large amplitude collective motion is treated adiabatically using the time dependent generator coordinate method (TDGCM) under the Gaussian overlap approximation (GOA). Fission fragment distributions are extracted from the flux of the collective wave packet through the scission line. We find that the main characteristics of the fission charge and mass distributions can be well reproduced by existing energy functionals even in tw...

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

    Energy Technology Data Exchange (ETDEWEB)

    Wang, RuLin [Beijing Computational Science Research Center, No. 3 He-Qing Road, Beijing 100084 (China); Zheng, Xiao, E-mail: xz58@ustc.edu.cn [Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China); Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Kwok, YanHo; Xie, Hang; Chen, GuanHua [Department of Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong (China); Yam, ChiYung, E-mail: yamcy@csrc.ac.cn [Beijing Computational Science Research Center, No. 3 He-Qing Road, Beijing 100084 (China); Department of Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong (China)

    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.

  15. 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

    2015-04-01

    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.

  16. Time-dependent Ginzburg–Landau equation of charge-density-waves and numerical simulation of the sliding

    Energy Technology Data Exchange (ETDEWEB)

    Hayashi, Masahiko, E-mail: m-hayashi@ed.akita-u.ac.jp [Faculty of Education and Human Studies, Akita University, Akita 010-8502 (Japan); Takane, Yositake [Department of Quantum Matter, Graduate School of Advanced Sciences of Matter, Hiroshima University, Higashi-Hiroshima 739-8530 (Japan); Ebisawa, Hiromichi [Institute of Liberal Arts and Sciences, Tohoku University, Sendai 980-8576 (Japan)

    2015-03-01

    Time-dependent Ginzburg–Landau equation (TDGL) for charge-density-wave (CDW) conductors is discussed. At first, we study a purely one-dimensional case, where the current electrodes are attached from the sides. One of the characteristics of our TDGL is that the non-equilibrium chemical potential for right-moving and left-moving electrons are taken into account as dynamical variables. Then the dynamical interaction between the condensate and the quasiparticles is demonstrated in an apparent form. We present some results of the numerical simulation of the sliding of CDW based on our TDGL. Possible extension to quasi-one dimensional (three-dimensional) systems is also discussed.

  17. Time-Dependent Ginzburg-Landau Equation and Boltzmann Transport Equation for Charge-Density-Wave Conductors

    Science.gov (United States)

    Takane, Yositake; Hayashi, Masahiko; Ebisawa, Hiromichi

    2016-08-01

    The time-dependent Ginzburg-Landau equation and the Boltzmann transport equation for charge-density-wave (CDW) conductors are derived from a microscopic one-dimensional model by applying the Keldysh Green's function approach under a quasiclassical approximation. The effects of an external electric field and impurity pinning of the CDW are fully taken into account without relying on a phenomenological argument. These equations simultaneously describe the spatiotemporal dynamics of both the CDW and quasiparticles; thus, they serve as a starting point to develop a general framework to analyze various nonequilibrium phenomena, such as current conversion between the CDW condensate and quasiparticles, in realistic CDW conductors. It is shown that, in typical situations, the equations correctly describe the nonlinear behavior of electric conductivity in a simpler manner.

  18. Dynamical quantum-electrodynamics embedding: combining time-dependent density functional theory and the near-field method.

    Science.gov (United States)

    Gao, Yi; Neuhauser, Daniel

    2012-08-21

    We develop an approach for dynamical (ω > 0) embedding of mixed quantum mechanical (QM)/classical (or more precisely QM/electrodynamics) systems with a quantum sub-region, described by time-dependent density functional theory (TDDFT), within a classical sub-region, modeled here by the recently proposed near-field (NF) method. Both sub-systems are propagated simultaneously and are coupled through a common Coulomb potential. As a first step we implement the method to study the plasmonic response of a metal film which is half jellium-like QM and half classical. The resulting response is in good agreement with both full-scale TDDFT and the purely classical NF method. The embedding method is able to describe the optical response of the whole system while capturing quantum mechanical effects, so it is a promising approach for studying electrodynamics in hybrid molecules-metals nanostructures.

  19. Simulations of circular dichroism spectra of a pair of diterpene enantiomers by time-dependent density functional theory

    Science.gov (United States)

    Liaw, Chih-Chuang; Chang, Jia-Lin; Chen, Shou-Fong; Huang, Jhih-Hong; Sie, Jyun-Fu; Cheng, Yung-Yi

    2011-11-01

    We present the first theoretical study on a pair of diterpene enantiomers of formula C 21H 34O 5, which were newly isolated from plants and identified as 3β,5β-dihydroxy-16 α/ β-methoxyhalima-13(14)-en-15,16-olide. The equilibrium geometries and harmonic vibrational frequencies of their low-lying conformers were obtained by using the AM1 and B3LYP/6-31+G(d) methods. At the optimized geometries, rotatory strengths of six excited states of each conformer were computed by the time-dependent density functional theory. The electronic circular dichroism spectra were simulated by taking Boltzmann averaging and considering the solvent effect, from which the absolute configurations of the enantiomers were determined. Their vibrational circular dichroism spectra were also predicted.

  20. Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation.

    Science.gov (United States)

    Liu, Jie; Liang, WanZhen

    2011-07-01

    We present the analytical expression and computer implementation for the second-order energy derivatives of the electronic excited state with respect to the nuclear coordinates in the time-dependent density functional theory (TDDFT) with Gaussian atomic orbital basis sets. Here, the Tamm-Dancoff approximation to the full TDDFT is adopted, and therefore the formulation process of TDDFT excited-state Hessian is similar to that of configuration interaction singles (CIS) Hessian. However, due to the replacement of the Hartree-Fock exchange integrals in CIS with the exchange-correlation kernels in TDDFT, many quantitative changes in the derived equations are arisen. The replacement also causes additional technical difficulties associated with the calculation of a large number of multiple-order functional derivatives with respect to the density variables and the nuclear coordinates. Numerical tests on a set of test molecules are performed. The simulated excited-state vibrational frequencies by the analytical Hessian approach are compared with those computed by CIS and the finite-difference method. It is found that the analytical Hessian method is superior to the finite-difference method in terms of the computational accuracy and efficiency. The numerical differentiation can be difficult due to root flipping for excited states that are close in energy. TDDFT yields more exact excited-state vibrational frequencies than CIS, which usually overestimates the values. PMID:21744894

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

    Science.gov (United States)

    Goings, Joshua J.; Li, Xiaosong

    2016-06-01

    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.

  2. Adiabatic electronic flux density: a Born-Oppenheimer Broken Symmetry ansatz

    CERN Document Server

    Pohl, Vincent

    2016-01-01

    The Born-Oppenheimer approximation leads to the counterintuitive result of a vanishing electronic flux density upon vibrational dynamics in the electronic ground state. To circumvent this long known issue, we propose using pairwise anti-symmetrically translated vibronic densities to generate a symmetric electronic density that can be forced to satisfy the continuity equation approximately. The so-called Born-Oppenheimer broken symmetry ansatz yields all components of the flux density simultaneously while requiring only knowledge about the nuclear quantum dynamics on the electronic adiabatic ground state potential energy surface. The underlying minimization procedure is transparent and computationally inexpensive, and the solution can be computed from the standard output of any quantum chemistry program. Taylor series expansion reveals that the implicit electron dynamics originates from non-adiabatic coupling to the explicit Born-Oppenheimer nuclear dynamics. The new approach is applied to the ${\\rm H}_2^+$ mo...

  3. First principles calculation of field emission from nanostructures using time-dependent density functional theory: A simplified approach

    Science.gov (United States)

    Tawfik, Sherif A.; El-Sheikh, S. M.; Salem, N. M.

    2011-05-01

    We introduce a new simplified method for computing the electron field emission current in short carbon nanotubes and graphene sheets using ab-initio computation in slab-periodic simulation cells. The evolution of the wave functions using Time-Dependent Density Functional Theory is computed by utilizing the Crank-Nicholson propagator and using the Octopus code (Castro et al., 2006 [1]), where we skip the wave function relaxation step elaborated by Han et al. (2002) [2], and apply a norm-conserving wave propagation method instead of the norm-nonconserving seventh-order Taylor Expansion method used by Araidai et al. (2004) [3]. Our method is mainly geared towards reducing the time it takes to compute the wave function propagation and enhancing the calculation precision. We found that in pristine carbon nanotubes, the emitted charge tends to emerge mostly from electrons that are concentrated at the nanotube tip region. The charge beam concentrates into specific channel structures, showing the utility of carbon nanotubes in precision emission applications.

  4. 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.

  5. Optical and magnetic excitations of metal-encapsulating Si cages: A systematic study by time-dependent density functional theory

    CERN Document Server

    Oliveira, Micael J T; Sousa, José R F; Nogueira, Fernando; Gueorguiev, Gueorgui K

    2013-01-01

    Systematic study of the optical and magnetic excitations of twelve MSi$_{12}$ and four MSi$_{10}$ transition metal encapsulating Si cages has been carried out by employing real time time-dependent density functional theory. Criteria for the choice of transition metals (M) are clusters' stability, synthesizability, and diversity. It was found that both the optical absorption and the spin-susceptibility spectra are mainly determined by, in decreasing order of importance: 1) the cage shape, 2) the group in the Periodic Table M belongs to, and 3) the period of M in the Periodic Table. Cages with similar structures and metal species that are close to each other in the Periodic Table possess spectra sharing many similarities, e. g., the optical absorption spectra of the MSi$_{12}$ (M = V, Nb, Ta, Cr, Mo, and W), which are highly symmetric and belong to groups 4 and 5 of the Periodic Table, all share a very distinctive peak at around 4 eV. In all cases, although some of the observed transitions are located at the Si...

  6. Luminescent properties of metal-organic framework MOF-5: relativistic time-dependent density functional theory investigations.

    Science.gov (United States)

    Ji, Min; Lan, Xin; Han, Zhenping; Hao, Ce; Qiu, Jieshan

    2012-11-19

    The electronically excited state and luminescence property of metal-organic framework MOF-5 were investigated using relativistic density functional theory (DFT) and time-dependent DFT (TDDFT). The geometry, IR spectra, and UV-vis spectra of MOF-5 in the ground state were calculated using relativistic DFT, leading to good agreement between the experimental and theoretical results. The frontier molecular orbitals and electronic configuration indicated that the luminescence mechanism in MOF-5 follows ligand-to-ligand charge transfer (LLCT), namely, π* → π, rather than emission with the ZnO quantum dot (QD) proposed by Bordiga et al. The geometry and IR spectra of MOF-5 in the electronically excited state have been calculated using the relativistic TDDFT and compared with those for the ground state. The comparison reveals that the Zn4O13 QD is rigid, whereas the ligands BDC(2-) are nonrigid. In addition, the calculated emission band of MOF-5 is in good agreement with the experimental result and is similar to that of the ligand H2BDC. The combined results confirmed that the luminescence mechanism for MOF-5 should be LLCT with little mixing of the ligand-to-metal charge transfer. The reason for the MOF-5 luminescence is explained by the excellent coplanarity between the six-membered ring consisting of zinc, oxygen, carbon, and the benzene ring. PMID:23136957

  7. An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers

    Science.gov (United States)

    Liu, Jie; Herbert, John M.

    2015-07-01

    A novel formulation of time-dependent density functional theory (TDDFT) is derived, based on non-orthogonal, absolutely-localized molecular orbitals (ALMOs). We call this approach TDDFT(MI), in reference to ALMO-based methods for describing molecular interactions (MI) that have been developed for ground-state applications. TDDFT(MI) is intended for efficient excited-state calculations in systems composed of multiple, weakly interacting chromophores. The efficiency is based upon (1) a local excitation approximation; (2) monomer-based, singly-excited basis states; (3) an efficient localization procedure; and (4) a one-step Davidson method to solve the TDDFT(MI) working equation. We apply this methodology to study molecular dimers, water clusters, solvated chromophores, and aggregates of naphthalene diimide that form the building blocks of self-assembling organic nanotubes. Absolute errors of 0.1-0.3 eV with respect to supersystem methods are achievable for these systems, especially for cases involving an excited chromophore that is weakly coupled to several explicit solvent molecules. Excited-state calculations in an aggregate of nine naphthalene diimide monomers are ˜40 times faster than traditional TDDFT calculations.

  8. Tailored pump-probe transient spectroscopy with time-dependent density-functional theory: controlling absorption spectra

    Science.gov (United States)

    Walkenhorst, Jessica; De Giovannini, Umberto; Castro, Alberto; Rubio, Angel

    2016-05-01

    Recent advances in laser technology allow us to follow electronic motion at its natural time-scale with ultra-fast time resolution, leading the way towards attosecond physics experiments of extreme precision. In this work, we assess the use of tailored pumps in order to enhance (or reduce) some given features of the probe absorption (for example, absorption in the visible range of otherwise transparent samples). This type of manipulation of the system response could be helpful for its full characterization, since it would allow us to visualize transitions that are dark when using unshaped pulses. In order to investigate these possibilities, we perform first a theoretical analysis of the non-equilibrium response function in this context, aided by one simple numerical model of the hydrogen atom. Then, we proceed to investigate the feasibility of using time-dependent density-functional theory as a means to implement, theoretically, this absorption-optimization idea, for more complex atoms or molecules. We conclude that the proposed idea could in principle be brought to the laboratory: tailored pump pulses can excite systems into light-absorbing states. However, we also highlight the severe numerical and theoretical difficulties posed by the problem: large-scale non-equilibrium quantum dynamics are cumbersome, even with TDDFT, and the shortcomings of state-of-the-art TDDFT functionals may still be serious for these out-of-equilibrium situations.

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

    Energy Technology Data Exchange (ETDEWEB)

    Morzan, Uriel N.; Ramírez, Francisco F.; Scherlis, Damián A., E-mail: damian@qi.fcen.uba.ar, E-mail: mcgl@qb.ffyb.uba.ar [Departamento de Química Inorgánica, Analítica y Química Física/INQUIMAE, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. II, Buenos Aires (C1428EHA) (Argentina); Oviedo, M. Belén; Sánchez, Cristián G. [Departamento de Matemática y Física, Facultad de Ciencias Químicas, INFIQC, Universidad Nacional de Córdoba, Ciudad Universitaria, X5000HUA Córdoba (Argentina); Lebrero, Mariano C. González, E-mail: damian@qi.fcen.uba.ar, E-mail: mcgl@qb.ffyb.uba.ar [Instituto de Química y Fisicoquímica Biológicas, IQUIFIB, CONICET (Argentina)

    2014-04-28

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

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

    International Nuclear Information System (INIS)

    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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Malloci, G., E-mail: giuliano.malloci@dsf.unica.it [CNR-IOM and Dipartimento di Fisica, Universita degli Studi di Cagliari, Cittadella Universitaria, Strada Prov. le Monserrato-Sestu Km 0.700, I-09042 Monserrato (Italy); Cappellini, G. [CNR-IOM and Dipartimento di Fisica, Universita degli Studi di Cagliari, Cittadella Universitaria, Strada Prov. le Monserrato-Sestu Km 0.700, I-09042 Monserrato (Italy); INAF-Osservatorio Astronomico di Cagliari-Astrochemistry Group, Strada 54, Localita Poggio dei Pini, I-09012 Capoterra (Italy); Mulas, G. [INAF-Osservatorio Astronomico di Cagliari-Astrochemistry Group, Strada 54, Localita Poggio dei Pini, I-09012 Capoterra (Italy); Mattoni, A. [CNR-IOM and Dipartimento di Fisica, Universita degli Studi di Cagliari, Cittadella Universitaria, Strada Prov. le Monserrato-Sestu Km 0.700, I-09042 Monserrato (Italy)

    2011-06-16

    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: {yields}We present a systematic comparative study of families of PAHs. {yields} We computed electronic, optical, and transport properties as a function of size. {yields} We considered oligoacenes, phenacenes, circumacenes, and oligorylenes. {yields} Circumacenes have the best transport properties compared to the other classes. {yields} 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. 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. PMID:24811926

  13. Adiabatic density perturbations and matter generation from the minimal supersymmetric standard model

    International Nuclear Information System (INIS)

    We propose that the inflaton is coupled to ordinary matter only gravitationally and that it decays into a completely hidden sector. In this scenario both baryonic and dark matter originate from the decay of a flat direction of the minimal supersymmetric standard model, which is shown to generate the desired adiabatic perturbation spectrum via the curvaton mechanism. The requirement that the energy density along the flat direction dominates over the inflaton decay products fixes the flat direction almost uniquely. The present residual energy density in the hidden sector is typically shown to be small

  14. Quasi-classical theory of electronic flux density in electronically adiabatic molecular processes.

    Science.gov (United States)

    Diestler, D J

    2012-11-26

    The standard Born-Oppenheimer (BO) description of electronically adiabatic molecular processes predicts a vanishing electronic flux density (EFD). A previously proposed "coupled-channels" theory permits the extraction of the EFD from the BO wave function for one-electron diatomic systems, but attempts at generalization to many-electron polyatomic systems are frustrated by technical barriers. An alternative "quasi-classical" approach, which eliminates the explicit quantum dynamics of the electrons within a classical framework, yet retains the quantum character of the nuclear motion, appears capable of yielding EFDs for arbitrarily complex systems. Quasi-classical formulas for the EFD in simple systems agree with corresponding coupled-channels formulas. Results of the application of the new quasi-classical formula for the EFD to a model triatomic system indicate the potential of the quasi-classical scheme to elucidate the dynamical role of electrons in electronically adiabatic processes in more complex multiparticle systems.

  15. Extraction of state-resolved information from systems with a fractional number of electrons within the framework of time-dependent density functional theory

    Science.gov (United States)

    Wang, Feng; Yao, Yugui; Calvayrac, Florent; Zhang, Fengshou

    2016-09-01

    The determination of the state-resolved physical information within the framework of time-dependent density functional theory has remained a widely open question. We demonstrated the ability to extract the state-resolved probability from the knowledge of only the time-dependent density, which has been used as the basic variable within the time-dependent density functional theory, with the help of state-resolved single-electron capture experiments for collisions of protons on helium in the energy range of 2-100 keV/amu. The present theoretical results for capture into states of H(1s), H(2s), and H(2p) are in good agreement with the most sophisticated experimental results of H+ + He(1s2) system, validating our approach and numerical implementation.

  16. Density matrix treatment of non-adiabatic photoinduced electron transfer at a semiconductor surface.

    Science.gov (United States)

    Micha, David A

    2012-12-14

    Photoinduced electron transfer at a nanostructured surface leads to localized transitions and involves three different types of non-adiabatic couplings: vertical electronic transitions induced by light absorption emission, coupling of electronic states by the momentum of atomic motions, and their coupling due to interactions with electronic density fluctuations and vibrational motions in the substrate. These phenomena are described in a unified way by a reduced density matrix (RDM) satisfying an equation of motion that contains dissipative rates. The RDM treatment is used here to distinguish non-adiabatic phenomena that are localized from those due to interaction with a medium. The fast decay of localized state populations due to electronic density fluctuations in the medium has been treated within the Lindblad formulation of rates. The formulation is developed introducing vibronic states constructed from electron orbitals available from density functional calculations, and from vibrational states describing local atomic displacements. Related ab initio molecular dynamics calculations have provided diabatic momentum couplings between excited electronic states. This has been done in detail for an indirect photoexcitation mechanism of the surface Ag(3)Si(111):H, which leads to long lasting electronic charge separation. The resulting coupled density matrix equations are solved numerically to obtain the population of the final charge-separated state as it changes over time, for several values of the diabatic momentum coupling. New insight and unexpected results are presented here which can be understood in terms of photoinduced non-adiabatic transitions involving many vibronic states. It is found that the population of long lasting charge separation states is larger for smaller momentum coupling, and that their population grows faster for smaller coupling.

  17. Coupled-channels quantum theory of electronic flux density in electronically adiabatic processes: fundamentals.

    Science.gov (United States)

    Diestler, D J

    2012-03-22

    The Born-Oppenheimer (BO) description of electronically adiabatic molecular processes predicts a vanishing electronic flux density (j(e)), =1/2∫dR[Δ(b) (x;R) - Δ(a) (x;R)] even though the electrons certainly move in response to the movement of the nuclei. This article, the first of a pair, proposes a quantum-mechanical "coupled-channels" (CC) theory that allows the approximate extraction of j(e) from the electronically adiabatic BO wave function . The CC theory is detailed for H(2)(+), in which case j(e) can be resolved into components associated with two channels α (=a,b), each of which corresponds to the "collision" of an "internal" atom α (proton a or b plus electron) with the other nucleus β (proton b or a). The dynamical role of the electron, which accommodates itself instantaneously to the motion of the nuclei, is submerged in effective electronic probability (population) densities, Δ(α), associated with each channel (α). The Δ(α) densities are determined by the (time-independent) BO electronic energy eigenfunction, which depends parametrically on the configuration of the nuclei, the motion of which is governed by the usual BO nuclear Schrödinger equation. Intuitively appealing formal expressions for the electronic flux density are derived for H(2)(+).

  18. Quantum Monte Carlo, time-dependent density functional theory, and density functional theory calculations of diamondoid excitation energies and Stokes shifts

    CERN Document Server

    Marsusi, F; Drummond, N D

    2011-01-01

    We have computed the absorption and emission energies and hence Stokes shifts of small diamondoids as a function of size using different theoretical approaches, including density functional theory and quantum Monte Carlo (QMC) calculations. The absorption spectra of these molecules were also investigated by time-dependent density functional theory (TD-DFT) and compared with experiment. We have analyzed the structural distortion and formation of a self-trapped exciton in the excited state, and we have studied the effects of these on the Stokes shift as a function of size. Compared to recent experiments, QMC overestimates the excitation energies by about 0.8(1) eV on average. Benefiting from a cancellation of errors, the optical gaps obtained in DFT calculations with the B3LYP functional are in better agreement with experiment. It is also shown that TD-B3LYP calculations can reproduce most of the features found in the experimental spectra. According to our calculations, the structures of diamondoids in the exci...

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

    Science.gov (United States)

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

    2015-02-01

    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 C60. 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

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

    Energy Technology Data Exchange (ETDEWEB)

    Wopperer, P. [CNRS, LPT (IRSAMC), 118 route de Narbonne, F-31062 Toulouse Cédex (France); Université de Toulouse, UPS, Laboratoire de Physique Théorique (IRSAMC), 118 route de Narbonne, F-31062 Toulouse Cédex (France); Dinh, P.M., E-mail: dinh@irsamc.ups-tlse.fr [CNRS, LPT (IRSAMC), 118 route de Narbonne, F-31062 Toulouse Cédex (France); Université de Toulouse, UPS, Laboratoire de Physique Théorique (IRSAMC), 118 route de Narbonne, F-31062 Toulouse Cédex (France); Reinhard, P.-G. [Institut für Theoretische Physik, Universität Erlangen, Staudtstrasse 7, D-91058 Erlangen (Germany); Suraud, E. [CNRS, LPT (IRSAMC), 118 route de Narbonne, F-31062 Toulouse Cédex (France); Université de Toulouse, UPS, Laboratoire de Physique Théorique (IRSAMC), 118 route de Narbonne, F-31062 Toulouse Cédex (France); Physics Department, University at Buffalo, The State University New York, Buffalo, NY 14260 (United States)

    2015-02-28

    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{sub 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

  1. The density variance - Mach number relation in isothermal and non-isothermal adiabatic turbulence

    CERN Document Server

    Nolan, Chris A; Sutherland, Ralph S

    2015-01-01

    The density variance - Mach number relation of the turbulent interstellar medium is relevant for theoretical models of the star formation rate, efficiency, and the initial mass function of stars. Here we use high-resolution hydrodynamical simulations with grid resolutions of up to 1024^3 cells to model compressible turbulence in a regime similar to the observed interstellar medium. We use Fyris Alpha, a shock-capturing code employing a high-order Godunov scheme to track large density variations induced by shocks. We investigate the robustness of the standard relation between the logarithmic density variance (sigma_s^2) and the sonic Mach number (M) of isothermal interstellar turbulence, in the non-isothermal regime. Specifically, we test ideal gases with diatomic molecular (gamma = 7/5) and monatomic (gamma = 5/3) adiabatic indices. A periodic cube of gas is stirred with purely solenoidal forcing at low wavenumbers, leading to a fully-developed turbulent medium. We find that as the gas heats in adiabatic comp...

  2. Tight-Binding Approximations to Time-Dependent Density Functional Theory - a fast approach for the calculation of electronically excited states

    CERN Document Server

    Rüger, Robert; Heine, Thomas; Visscher, Lucas

    2016-01-01

    We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) 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 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 time-dependent density functional theory (TD-DFT) calculations. Errors in vertical excitation energies are reduced by a factor of two compared to TD-DFTB.

  3. Time-dependent Dyson orbital theory.

    Science.gov (United States)

    Gritsenko, O V; Baerends, E J

    2016-08-21

    Although time-dependent density functional theory (TDDFT) has become the tool of choice for real-time propagation of the electron density ρ(N)(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 virtually unavoidable, adiabatic approximation, the second problem is the reliable evaluation of the probabilities P(n)(t) of multiple photoinduced ionization, while the third problem (which TDDFT shares with other approaches) is the reliable description of continuum states of the electrons ejected in the process of ionization. In this paper time-dependent Dyson orbital theory (TDDOT) is proposed. Exact TDDOT equations of motion (EOMs) for time-dependent Dyson orbitals are derived, which are linear differential equations with just static, feasible potentials of the electron-electron interaction. No adiabatic approximation is used, which formally resolves the first TDDFT problem. TDDOT offers formally exact expressions for the complete evolution in time of the wavefunction of the outgoing electron. This leads to the correlated probability of single ionization P(1)(t) as well as the probabilities of no ionization (P(0)(t)) and multiple ionization of n electrons, P(n)(t), which formally solves the second problem of TDDFT. For two-electron systems a proper description of the required continuum states appears to be rather straightforward, and both P(1)(t) and P(2)(t) can be calculated. Because of the exact formulation, TDDOT is expected to reproduce a notorious memory effect, the "knee structure" of the non-sequential double ionization of the He atom. PMID:26987972

  4. Fission fragment charge and mass distributions in 239Pu(n ,f ) in the adiabatic nuclear energy density functional theory

    Science.gov (United States)

    Regnier, D.; Dubray, N.; Schunck, N.; Verrière, M.

    2016-05-01

    Background: Accurate knowledge of fission fragment yields is an essential ingredient of numerous applications ranging from the formation of elements in the r process to fuel cycle optimization for nuclear energy. The need for a predictive theory applicable where no data are available, together with the variety of potential applications, is an incentive to develop a fully microscopic approach to fission dynamics. Purpose: In this work, we calculate the pre-neutron emission charge and mass distributions of the fission fragments formed in the neutron-induced fission of 239Pu using a microscopic method based on nuclear density functional theory (DFT). Methods: Our theoretical framework is the nuclear energy density functional (EDF) method, where large-amplitude collective motion is treated adiabatically by using the time-dependent generator coordinate method (TDGCM) under the Gaussian overlap approximation (GOA). In practice, the TDGCM is implemented in two steps. First, a series of constrained EDF calculations map the configuration and potential-energy landscape of the fissioning system for a small set of collective variables (in this work, the axial quadrupole and octupole moments of the nucleus). Then, nuclear dynamics is modeled by propagating a collective wave packet on the potential-energy surface. Fission fragment distributions are extracted from the flux of the collective wave packet through the scission line. Results: We find that the main characteristics of the fission charge and mass distributions can be well reproduced by existing energy functionals even in two-dimensional collective spaces. Theory and experiment agree typically within two mass units for the position of the asymmetric peak. As expected, calculations are sensitive to the structure of the initial state and the prescription for the collective inertia. We emphasize that results are also sensitive to the continuity of the collective landscape near scission. Conclusions: Our analysis confirms

  5. H+-H2O collisions studied by time-dependent density-functional theory combined with the molecular dynamics method

    Science.gov (United States)

    Hong, Xuhai; Wang, Feng; Wu, Yong; Gou, Bingcong; Wang, Jianguo

    2016-06-01

    H+-H2O collisions are investigated using the time-dependent density-functional theory combined with the molecular dynamics method, in which the electrons are described quantum mechanically within the framework of time-dependent density-functional theory and the ionic cores are described classically by Newton's equations. The feedback between quantum electrons and classical ions is self-consistently coupled by Ehrenfest's method. The electron capture, electron loss, and ionization cross sections are obtained in the energy range of 1-1000 keV and excellent agreements are achieved with available experimental and theoretical data. The orientation effects of the H2O target are found to be significant in the collision processes, especially in low-energy collisions.

  6. The evolution of dark energy density parameter with the time depend gravitational constant in the Ho$\\check{r}$ava-Lifshitz cosmology

    CERN Document Server

    Saaidi, Kh

    2010-01-01

    We study the holographic dark energy on the subject of Ho$\\check{r}$ava-Lifshitz gravity with a time dependent gravitational constant (G(t)), in the non-flat space-time. We obtain the differential equation that specify the evolution of the dark energy density parameter based on varying gravitational constant. we find out a relation for the state parameter of the dark energy equation to low redshifts which containing varying $G$ correction.

  7. Kohn-Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space.

    Science.gov (United States)

    Flick, Johannes; Ruggenthaler, Michael; Appel, Heiko; Rubio, Angel

    2015-12-15

    The density-functional approach to quantum electrodynamics extends traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we numerically construct the exact electron-photon Kohn-Sham potentials for a prototype system that consists of a trapped electron coupled to a quantized electromagnetic mode in an optical high-Q cavity. Although the effective current that acts on the photons is known explicitly, the exact effective potential that describes the forces exerted by the photons on the electrons is obtained from a fixed-point inversion scheme. This procedure allows us to uncover important beyond-mean-field features of the effective potential that mark the breakdown of classical light-matter interactions. We observe peak and step structures in the effective potentials, which can be attributed solely to the quantum nature of light; i.e., they are real-space signatures of the photons. Our findings show how the ubiquitous dipole interaction with a classical electromagnetic field has to be modified in real space to take the quantum nature of the electromagnetic field fully into account.

  8. Kohn-Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space.

    Science.gov (United States)

    Flick, Johannes; Ruggenthaler, Michael; Appel, Heiko; Rubio, Angel

    2015-12-15

    The density-functional approach to quantum electrodynamics extends traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we numerically construct the exact electron-photon Kohn-Sham potentials for a prototype system that consists of a trapped electron coupled to a quantized electromagnetic mode in an optical high-Q cavity. Although the effective current that acts on the photons is known explicitly, the exact effective potential that describes the forces exerted by the photons on the electrons is obtained from a fixed-point inversion scheme. This procedure allows us to uncover important beyond-mean-field features of the effective potential that mark the breakdown of classical light-matter interactions. We observe peak and step structures in the effective potentials, which can be attributed solely to the quantum nature of light; i.e., they are real-space signatures of the photons. Our findings show how the ubiquitous dipole interaction with a classical electromagnetic field has to be modified in real space to take the quantum nature of the electromagnetic field fully into account. PMID:26627715

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

    Science.gov (United States)

    Head-Marsden, Kade; Mazziotti, David A.

    2015-02-01

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

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

    International Nuclear Information System (INIS)

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

  11. Excited States of DNA Base Pairs Using Long-Range Corrected Time-Dependent Density Functional Theory

    Science.gov (United States)

    Jensen, Lasse; Govind, Niranjan

    2009-08-01

    In this work, we present a study of the excitation energies of adenine, cytosine, guanine, thymine, and the adenine-thymine (AT) and guanine-cytosine (GC) base pairs using long-range corrected (LC) density functional theory. We compare three recent LC functionals, BNL, CAM-B3LYP, and LC-PBE0, with B3LYP and coupled cluster results from the literature. We find that the best overall performance is for the BNL functional based on LDA. However, in order to achieve this good agreement, a smaller attenuation parameter is needed, which leads to nonoptimum performance for ground-state properties. B3LYP, on the other hand, severely underestimates the charge-transfer (CT) transitions in the base pairs. Surprisingly, we also find that the CAM-B3LYP functional also underestimates the CT excitation energy for the GC base pair but correctly describes the AT base pair. This illustrates the importance of retaining the full long-range exact exchange even at distances as short as that of the DNA base pairs. The worst overall performance is obtained with the LC-PBE0 functional, which overestimates the excitations for the individual bases as well as the base pairs. It is therefore crucial to strike a good balance between the amount of local and long-range exact exchange. Thus, this work highlights the difficulties in obtained LC functionals, which provides a good description of both ground- and excited-state properties.

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

    Science.gov (United States)

    Muñoz Burgos, J. M.; Barbui, T.; Schmitz, O.; Stutman, D.; Tritz, K.

    2016-11-01

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

  13. Efficient real-time time-dependent density functional theory method and its application to a collision of an ion with a 2D material.

    Science.gov (United States)

    Wang, Zhi; Li, Shu-Shen; Wang, Lin-Wang

    2015-02-13

    We have developed an efficient real-time time-dependent density functional theory (TDDFT) method that can increase the effective time step from algorithm, the TDDFT simulation can have comparable speed to the Born-Oppenheimer (BO) ab initio molecular dynamics (MD). As an application, we simulated the process of an energetic Cl particle colliding onto a monolayer of MoSe(2). Our simulations show a significant energy transfer from the kinetic energy of the Cl particle to the electronic energy of MoSe(2), and the result of TDDFT is very different from that of BO-MD simulations. PMID:25723218

  14. Theoretical study on spin-forbidden transitions of osmium complexes by two-component relativistic time-dependent density functional theory

    Science.gov (United States)

    Imamura, Yutaka; Kamiya, Muneaki; Nakajima, Takahito

    2016-03-01

    We study spin-forbidden transitions of Os polypyridyl sensitizers by two-component relativistic time-dependent density functional theory with the spin-orbit interaction based on Tamm-Dancoff approximation. The absorption spectra, including spin-forbidden-transition peaks, for the Os complexes are reasonably reproduced in comparison with the experimental ones. The extension of the conjugated lengths in the Os complexes is investigated and found to be effective to enhance photo absorption for spin-allowed transitions as well as spin-forbidden ones. This study provides fruitful information for a design of new dyes in terms of conjugation lengths.

  15. Calculation of van der Walls coefficients of alkali metal clusters by hydrodynamic approach to time-dependent density-functional theory

    CERN Document Server

    Banerjee, A; Banerjee, Arup; Harbola, Manoj K.

    2004-01-01

    In this paper we employ the hydrodynamic formulation of time-dependent density functional theory to obtain the van der Waal coefficients $C_{6}$ and $C_{8}$ of alkali-metal clusters of various sizes including very large clusters. Such calculation becomes computationally very demanding in the orbital-based Kohn-Sham formalism, but quite simple in the hydrodynamic approach. We show that for interactions between the clusters of same sizes, $C_{6}$ and $C_{8}$ sale as the sixth and the eighth power of the cluster radius rsepectively, and approach the respective classically predicted values for the large size clusters.

  16. 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...... the optical properties according to specific functionality targets. The differences in the spectra could be used to identify relative abundances of isomers with different spins in experimental studies. As a salient feature, this theoretical spectroscopic analysis predicts the metallization of the infinite (Ti...

  17. Progress in many-body theory with the equation of motion method: Time-dependent density matrix meets self-consistent RPA and applications to solvable models

    Science.gov (United States)

    Schuck, Peter; Tohyama, Mitsuru

    2016-04-01

    The Bogoliubov-Born-Green-Kirkwood-Yvon or time-dependent density matrix (TDDM) hierarchy of equations for higher density matrices is truncated at the three-body level in approximating the three-body correlation function by a quadratic form of two-body ones, closing the equations in this way. The procedure is discussed in detail and it is shown in nontrivial model cases that the approximate inclusion of three-body correlation functions is very important to obtain precise results. A small amplitude approximation of this time-dependent nonlinear equation for the two-body correlation function is performed (STDDM*-b) and it is shown that the one-body sector of this generalized nonlinear second random phase approximation (RPA) equation is equivalent to the self-consistent RPA (SCRPA) approach which had been derived previously by different techniques. It is discussed in which way SCRPA also contains the three-body correlations. TDDM and SCRPA are tested versus exactly solvable model cases.

  18. Examining the specific entropy (density of adiabatic invariants) of the outer electron radiation belt

    Energy Technology Data Exchange (ETDEWEB)

    Borovsky, Joseph E [Los Alamos National Laboratory; Denton, Michael H [LANCASTER UNIV

    2008-01-01

    Using temperature and number-density measurements of the energetic-electron population from multiple spacecraft in geosynchronous orbit, the specific entropy S = T/n{sup 2/3} of the outer electron radiation belt is calculated. Then 955,527 half-hour-long data intervals are statistically analyzed. Local-time and solar-cycle variations in S are examined. The median value of the specific entropy (2.8 x 10{sup 7} eVcm{sup 2}) is much larger than the specific entropy of other particle populations in and around the magnetosphere. The evolution of the specific entropy through high-speed-stream-driven geomagnetic storms and through magnetic-cloud-driven geomagnetic storms is studied using superposed-epoch analysis. For high-speed-stream-driven storms, systematic variations in the entropy associated with electron loss and gain and with radiation-belt heating are observed in the various storm phases. For magnetic-cloud-driven storms, multiple trigger choices for the data superpositions reveal the effects of interplanetary shock arrival, sheath driving, cloud driving, and recovery phase. The specific entropy S = T/n{sup 2/3} is algebraically expressed in terms of the first and second adiabatic invariants of the electrons: this allows a relativistic expression for S in terms of T and n to be derived. For the outer electron radiation belt at geosynchronous orbit, the relativistic corrections to the specific entropy expression are -15%.

  19. Design of spin-forbidden transitions for polypyridyl metal complexes by time-dependent density functional theory including spin-orbit interaction.

    Science.gov (United States)

    Kanno, Shohei; Imamura, Yutaka; Hada, Masahiko

    2016-05-25

    We explore spin-forbidden transitions for a Ru dye with an N3 skeleton and an Fe dye with a DX1 skeleton by time-dependent density functional theory with spin-orbit interaction. The modified N3-based Ru dye with iodine anions has an absorption edge in the long wavelength region which is not observed in the original N3 dye. The long wavelength absorption edge originates from the spin-orbit interaction with iodine. Although the Fe dye has a small spin-orbit interaction, because of less spin-orbit interaction from the light metal, spin-forbidden transitions also occur for DX1-based Fe dye systems with iodine anions. This result indicates that the introduction of iodine can strengthen the spin-orbit interaction for a dye sensitizer and offers a new approach for designing spin-forbidden transitions.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-11-09

    Valence-to-core (VtC) X-ray emission spectroscopy (XES) has emerged as a power- ful 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 con- ventional 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 con- sider seven low- and high-spin model complexes involving chromium, manganese and iron transition metal centers. Our results are in good agreement with experiment.

  1. Time dependent density functional study of the absorption spectra of 1,3-benzoxazole and three substituted benzoxazole in gas phase and liquid phase

    Energy Technology Data Exchange (ETDEWEB)

    Carrasquilla, Rafael J; Neira, Oscar L, E-mail: rjcarrasquilla@yahoo.com [Grupo de Espectroscopia Optica y Laser, Universidad Popular del Cesar, Valledupar (Colombia)

    2011-01-01

    Time dependent density functional (TD-DFT) calculations were performed on 1,3-benzoxazole and substituted benzoxazoles using the B3LYP functional and the 6-31+G(d) basis sets. The geometry of the S{sub 0} and S{sub 1} singlet ground and excited states were optimized in gas phase, toluene and methanol using B3LYP/6-31+G(d) y CIS/6-31+G(d) methods, respectively, and the vertical {pi} {yields} {pi}{sup *} absorption largest wavelength transitions were determined. Several global molecular descriptors were considered such as the hardness, chemical potential, electronegativity and the dipole moment for each molecule and was determined the influence that has, about the values of these descriptors, the alteration of the main molecular chain of an initial structure (1,3 not substituted Benzoxazole). Generally, the predicted spectra are in agreement with the experimental data.

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

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Sang Uck [Univ. of Ulsan, Ulsan (Korea, Republic of)

    2013-08-15

    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.

  3. Photoabsorption Spectra of (SiO2)n (n≤5) Clusters on the Basis of Time-Dependent Density Functional Theory

    Institute of Scientific and Technical Information of China (English)

    LIU Dan-Dan; ZHANG Hong

    2010-01-01

    @@ The photoabsorption spectra of (SiO2)n (n= 2-5) clusters[including isomers (D3h,D2d) structures of (SiO2)3 and (C2v,D2h,D4h ) structures of (SiO2)4]are calculated by using time-dependent density-function theory.The equilibrium geometries,the binding energy,the gap between the highest occupied and lowest unoccupied molecular orbitals and vertical ionization potential for corresponding structures are computed using several methods with different types of the basis functions.It is found that the polarizability functions are necessary for the basis functions when optimize the structures of silicon oxide clusters.For different geometries of various clusters and the related isomers,their spectra are very different.Meanwhile,the comparison between using local-density generalized-gradient approximations for exchange-correlation potentials shows that both the calculated spectra present the same spectral feature.We suggest that the calculated photoabsorption spectra could be taken as a tool to elucidate the isomers and clusters structure.

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

    Science.gov (United States)

    Sato, Shunsuke A.; Taniguchi, Yasutaka; Shinohara, Yasushi; Yabana, Kazuhiro

    2015-12-01

    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.

  5. 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.

  6. Theoretical Study on the Optical Properties for 2,7- and 3,6-Linked Carbazole Trimers by Time-dependent Density Functional Theory

    Institute of Scientific and Technical Information of China (English)

    WANG Han-Lu; WANG Xue-Ye; WANG Ling; WANG Heng-Liang; LIU Ai-Hong

    2007-01-01

    Electronic properties, such as HOMO and LUMO energies, band gaps, ionization potential (IP) and electron affinity (EA) of 2,7- and 3,6-linked carbazole trimers, two conjugated oligomers with different linkages of carbazole, were studied by the density functional theory with Becke-Lee-Young-Parr composite exchange correlation functional (B3LYP). The absorption spectra of these compounds were also investigated by time-dependent density functional theory (TD-DFT) with 6-31G* basis set. The calculated results indicated that the HOMO and LUMO of the 2,7- and 3,6-linked carbazole trimers are both slightly destabilized on going from methyl substitution to sec-butyl substitution. Both IP and EA exhibit their good hole-transporting but poor electron-accepting ability. The presence of alkyl groups on the nitrogen atoms does not affect the intra-chain electronic delocalization along the molecular frame. Thus no significant effect on the band gap and absorption spectra of compounds has been found.

  7. Extending the random-phase approximation for electronic correlation energies: the renormalized adiabatic local density approximation

    DEFF Research Database (Denmark)

    Olsen, Thomas; Thygesen, Kristian S.

    2012-01-01

    The adiabatic connection fluctuation-dissipation theorem with the random phase approximation (RPA) has recently been applied with success to obtain correlation energies of a variety of chemical and solid state systems. The main merit of this approach is the improved description of dispersive forces...

  8. Recursive formulation of the multiconfigurational time-dependent Hartree method for fermions, bosons and mixtures thereof in terms of one-body density operators

    International Nuclear Information System (INIS)

    Highlights: ► The MCTDH method is specified for mixtures with three kinds of identical particles. ► All four possible cases with fermions and bosons are presented in a unified manner. ► Combinadic-based mapping and one-body density operators are utilized recursively. ► Explicit equations-of-motion with up to three-body interactions are provided. ► Implementation to the non-equilibrium dynamics of mixtures is briefly discussed. - Abstract: The multiconfigurational time-dependent Hartree method (MCTDH) [H.-D. Meyer, U. Manthe, L.S. Cederbaum, Chem. Phys. Lett. 165, 73 (1990); U. Manthe, H.-D. Meyer, L.S. Cederbaum, J. Chem. Phys. 97, 3199 (1992)] is celebrating nowadays entering its third decade of tackling numerically-exactly a broad range of correlated multi-dimensional non-equilibrium quantum dynamical systems. Taking in recent years particles’ statistics explicitly into account, within the MCTDH for fermions (MCTDHF) and for bosons (MCTDHB), has opened up further opportunities to treat larger systems of interacting identical particles, primarily in laser-atom and cold-atom physics. With the increase of experimental capabilities to simultaneously trap mixtures of two, three, and possibly even multiple kinds of interacting composite identical particles together, we set up the stage in the present work and specify the MCTDH method for such cases. Explicitly, the MCTDH method for systems with three kinds of identical particles interacting via all combinations of two- and three-body forces is presented, and the resulting equations-of-motion are briefly discussed. All four possible mixtures (Fermi–Fermi–Fermi, Bose–Fermi–Fermi, Bose–Bose–Fermi and Bose–Bose–Bose) are presented in a unified manner. Particular attention is paid to represent the coefficients’ part of the equations-of-motion in a compact recursive form in terms of one-body density operators only. The recursion utilizes the recently proposed Combinadic-based mapping for

  9. Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules.

    Science.gov (United States)

    Cao, Yixiang; Hughes, Thomas; Giesen, Dave; Halls, Mathew D; Goldberg, Alexander; Vadicherla, Tati Reddy; Sastry, Madhavi; Patel, Bhargav; Sherman, Woody; Weisman, Andrew L; Friesner, Richard A

    2016-06-15

    We have developed and implemented pseudospectral time-dependent density-functional theory (TDDFT) in the quantum mechanics package Jaguar to calculate restricted singlet and restricted triplet, as well as unrestricted excitation energies with either full linear response (FLR) or the Tamm-Dancoff approximation (TDA) with the pseudospectral length scales, pseudospectral atomic corrections, and pseudospectral multigrid strategy included in the implementations to improve the chemical accuracy and to speed the pseudospectral calculations. The calculations based on pseudospectral time-dependent density-functional theory with full linear response (PS-FLR-TDDFT) and within the Tamm-Dancoff approximation (PS-TDA-TDDFT) for G2 set molecules using B3LYP/6-31G*(*) show mean and maximum absolute deviations of 0.0015 eV and 0.0081 eV, 0.0007 eV and 0.0064 eV, 0.0004 eV and 0.0022 eV for restricted singlet excitation energies, restricted triplet excitation energies, and unrestricted excitation energies, respectively; compared with the results calculated from the conventional spectral method. The application of PS-FLR-TDDFT to OLED molecules and organic dyes, as well as the comparisons for results calculated from PS-FLR-TDDFT and best estimations demonstrate that the accuracy of both PS-FLR-TDDFT and PS-TDA-TDDFT. Calculations for a set of medium-sized molecules, including Cn fullerenes and nanotubes, using the B3LYP functional and 6-31G(**) basis set show PS-TDA-TDDFT provides 19- to 34-fold speedups for Cn fullerenes with 450-1470 basis functions, 11- to 32-fold speedups for nanotubes with 660-3180 basis functions, and 9- to 16-fold speedups for organic molecules with 540-1340 basis functions compared to fully analytic calculations without sacrificing chemical accuracy. The calculations on a set of larger molecules, including the antibiotic drug Ramoplanin, the 46-residue crambin protein, fullerenes up to C540 and nanotubes up to 14×(6,6), using the B3LYP functional and 6-31G

  10. Electronically Excited States of Vitamin B12: Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated Ab Initio Methods

    CERN Document Server

    Kornobis, Karina; Wong, Bryan M; Lodowski, Piotr; Jaworska, Maria; Andruniów, Tadeusz; Rudd, Kenneth; Kozlowski, Pawel M; 10.1021/jp110914y

    2011-01-01

    Time-dependent density functional theory (TD-DFT) and correlated ab initio methods have been applied to the electronically excited states of vitamin B12 (cyanocobalamin or CNCbl). Different experimental techniques have been used to probe the excited states of CNCbl, revealing many issues that remain poorly understood from an electronic structure point of view. Due to its efficient scaling with size, TD-DFT emerges as one of the most practical tools that can be used to predict the electronic properties of these fairly complex molecules. However, the description of excited states is strongly dependent on the type of functional used in the calculations. In the present contribution, the choice of a proper functional for vitamin B12 was evaluated in terms of its agreement with both experimental results and correlated ab initio calculations. Three different functionals, i.e. B3LYP, BP86, and LC-BLYP, were tested. In addition, the effect of relative contributions of DFT and HF to the exchange-correlation functional ...

  11. Magnetic circular dichroism of porphyrins containing M = Ca, Ni, and Zn. A computational study based on time-dependent density functional theory.

    Science.gov (United States)

    Peralta, G A; Seth, Michael; Ziegler, Tom

    2007-10-29

    A theoretical study is presented on the magnetic circular dichroism (MCD) exhibited by the porphyrin complexes MP (M = Mg,Ni,Zn), MTPP (M = Mg,Ni,Zn), and NiOEP, where P = porphyrin, TPP = tetraphenylporphyrin, and OEP = octaethylporphyrin. The study makes use of a newly implemented method for the calculation of A and B terms from the theory of MCD and is based on time-dependent density functional theory (TD-DFT). It is shown that the MCD spectrum is dominated by a single positive A term in the Q-band region in agreement with experiment where available. The band can be fully explained as the first transition in Gouterman's four-orbital model for the type of porphyrins studied here. For the Soret band, the experimental MCD spectrum appears as a single positive A term. This is also what is found computationally for NiP and NiTPP, where the second transition in Gouterman's four-orbital model give rise to a positive A term. However, for the remaining systems, the simulated MCD spectrum is actually due to two B terms that have the appearance of one positive pseudo A term. The two B terms appear because the second Gouterman state is coupled strongly to a second excited state (b(2u) --> 2e(g)) of nearly the same energy by the external magnetic field. PMID:17914806

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

    Science.gov (United States)

    Schmidt, Norman; Fink, Rainer; Hieringer, Wolfgang

    2010-08-01

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

  13. Time-dependent density functional study of the electronic spectra of oligoacenes in the charge states -1, 0, +1, and +2

    CERN Document Server

    Malloci, G; Cappellini, G; Joblin, C

    2007-01-01

    We present a systematic theoretical study of the five smallest oligoacenes (naphthalene, anthracene, tetracene, pentacene, and hexacene) in their anionic,neutral, cationic, and dicationic charge states. We used density functional theory (DFT) to obtain the ground-state optimised geometries, and time-dependent DFT (TD-DFT) to evaluate the electronic absorption spectra. Total-energy differences enabled us to evaluate the electron affinities and first and second ionisation energies, the quasiparticle correction to the HOMO-LUMO energy gap and an estimate of the excitonic effects in the neutral molecules. Electronic absorption spectra have been computed by combining two different implementations of TD-DFT: the frequency-space method to study general trends as a function of charge-state and molecular size for the lowest-lying in-plane long-polarised and short-polarised $\\pi\\to\\pi^\\star$ electronic transitions, and the real-time propagation scheme to obtain the whole photo-absorption cross-section up to the far-UV....

  14. Spin-orbit relativistic long-range corrected time-dependent density functional theory for investigating spin-forbidden transitions in photochemical reactions.

    Science.gov (United States)

    Nakata, Ayako; Tsuneda, Takao; Hirao, Kimihiko

    2011-12-14

    A long-range corrected (LC) time-dependent density functional theory (TDDFT) incorporating relativistic effects with spin-orbit couplings is presented. The relativistic effects are based on the two-component zeroth-order regular approximation Hamiltonian. Before calculating the electronic excitations, we calculated the ionization potentials (IPs) of alkaline metal, alkaline-earth metal, group 12 transition metal, and rare gas atoms as the minus orbital (spinor) energies on the basis of Koopmans' theorem. We found that both long-range exchange and spin-orbit coupling effects are required to obtain Koopmans' IPs, i.e., the orbital (spinor) energies, quantitatively in DFT calculations even for first-row transition metals and systems containing large short-range exchange effects. We then calculated the valence excitations of group 12 transition metal atoms and the Rydberg excitations of rare gas atoms using spin-orbit relativistic LC-TDDFT. We found that the long-range exchange and spin-orbit coupling effects significantly contribute to the electronic spectra of even light atoms if the atoms have low-lying excitations between orbital spinors of quite different electron distributions.

  15. Role of resonance-enhanced multiphoton excitation in high-harmonic generation of N2: A time-dependent density-functional-theory study

    Science.gov (United States)

    Chu, Xi; Groenenboom, Gerrit C.

    2013-01-01

    A minimum at ˜39 eV is observed in the high-harmonic-generation spectra of N2 for several laser intensities and frequencies. This minimum appears to be invariant for different molecular orientations. We reproduce this minimum for a set of laser parameters and orientations in time-dependent density-functional-theory calculations, which also render orientation-dependent maxima at 23-26 eV. Photon energies of these maxima overlap with ionization potentials of excited states observed in photoelectron spectra. Time profile analysis shows that these maxima are caused by resonance-enhanced multiphoton excitation. We propose a four-step mechanism, in which an additional excitation step is added to the well-accepted three-step model. Excitation to a linear combination of Rydberg states c4'1Σu+ and c31Πu gives rise to an orientation-invariant minimum analogous to the “Cooper minimum” in argon. When the molecular axis is parallel to the polarization direction of the field, a radial node goes through the atomic centers, and hence the Cooper-like minimum coincides with the minimum predicted by a modified two-center interference model that considers the de-excitation of the ion and symmetry of the Rydberg orbital.

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

    International Nuclear Information System (INIS)

    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

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

    Science.gov (United States)

    Zuehlsdorff, T J; Hine, N D M; Payne, M C; Haynes, P D

    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. PMID:26627950

  18. 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.

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

    Science.gov (United States)

    Zuehlsdorff, T. J.; Hine, N. D. M.; Payne, M. C.; Haynes, P. D.

    2015-11-01

    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.

  20. 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.

  1. Time-dependent density functional theory applied to ligand-field excitations and their circular dichroism in some transition metal complexes

    International Nuclear Information System (INIS)

    Graphical abstract: Ligand-field (LF) transitions in [Co(en)3]3+ and [Rh(en)3]2+ and the low-energy part of the electronic circular dichroism (CD) spectrum of [Fe(phen)3]2+ are investigated with time-dependent density functional theory (TDDFT). There is a strong functional dependence for [Co(en)3]3+ and [Fe(phen)3]2+. ΔSCF methods reproduce the ligand-field singlet excitation energies of [Co(en)3]3+ and [Rh(en)3]2+ well. For the LF transitions of [Co(en)3]3+ TDDFT with a hybrid functional with around 25correction/Coulomb attenuation offers little improvement for the LF transitions in [Co(en)3]3+ because the occupied and unoccupied orbitals involved are in close spatial proximity. Highlights: ► TDDFT Ligand-field (LF) excitations in 3d metal complexes are functional dependent. ► Study of Co(en)3(3+) links sensitivity to correlation/self-interaction balance. ► Correlation effects on the LF spectra are very large. ► Range separated functionals offer limited improvement due to spatial proximity of orbitals. - Abstract: Ligand-field transitions in [Co(en)3]3+ and [Rh(en)3]3+ as well as the low-energy part of the electronic spectrum of [Fe(phen)3]2+ are investigated with time-dependent density functional theory (TDDFT). There is a strong functional dependence for [Co(en)3]3+ and [Fe(phen)3]2+. ΔSCF methods reproduce the ligand-field singlet excitation energies of [Co(en)3]3+ and [Rh(en)3]3+ very well. The case of [Co(en)3]3+ is analyzed in some detail, in particular regarding the possibility of applying a charge-transfer (CT) correction [M.E. Casida, F. Gutierrez, J. Guan, F.-X. Gadea, D.R. Salahub, J.-P. Daudey, J. Chem. Phys. 113 (2000) 7062]. A simple CT correction would not be sufficient, but the magnitude of the charge transfer correction term in comparison with the calculated excitation energy appears to be indicative of self-interaction problems in the ground state electronic structure and in the calculated excitation energies. For the ligand

  2. 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.

  3. Simulating Ru L3-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)

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

    2013-04-26

    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.

  4. 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

    2013-10-01

    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.

  5. Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems.

    Science.gov (United States)

    Herbert, John M; Zhang, Xing; Morrison, Adrian F; Liu, Jie

    2016-05-17

    Single-excitation methods, namely, configuration interaction singles and time-dependent density functional theory (TDDFT), along with semiempirical versions thereof, represent the most computationally affordable electronic structure methods for describing electronically excited states, scaling as [Formula: see text] absent further approximations. This relatively low cost, combined with a treatment of electron correlation, has made TDDFT the most widely used excited-state quantum chemistry method over the past 20+ years. Nevertheless, certain inherent problems (beyond just the accuracy of this or that exchange-correlation functional) limit the utility of traditional TDDFT. For one, it affords potential energy surfaces whose topology is incorrect in the vicinity of any conical intersection (CI) that involves the ground state. Since CIs are the conduits for transitions between electronic states, the TDDFT description of photochemistry (internal conversion and intersystem crossing) is therefore suspect. Second, the [Formula: see text] cost can become prohibitive in large systems, especially those that involve multiple electronically coupled chromophores, for example, the antennae structures of light-harvesting complexes or the conjugated polymers used in organic photovoltaics. In such cases, the smallest realistic mimics might already be quite large from the standpoint of ab initio quantum chemistry. This Account describes several new computational methods that address these problems. Topology around a CI can be rigorously corrected using a "spin-flip" version of TDDFT, which involves an α → β spin-flipping transition in addition to occupied → virtual excitation of one electron. Within this formalism, singlet states are generated via excitation from a high-spin triplet reference state, doublets from a quartet, etc. This provides a more balanced treatment of electron correlation between ground and excited states. Spin contamination is problematic away from the

  6. Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems.

    Science.gov (United States)

    Herbert, John M; Zhang, Xing; Morrison, Adrian F; Liu, Jie

    2016-05-17

    Single-excitation methods, namely, configuration interaction singles and time-dependent density functional theory (TDDFT), along with semiempirical versions thereof, represent the most computationally affordable electronic structure methods for describing electronically excited states, scaling as [Formula: see text] absent further approximations. This relatively low cost, combined with a treatment of electron correlation, has made TDDFT the most widely used excited-state quantum chemistry method over the past 20+ years. Nevertheless, certain inherent problems (beyond just the accuracy of this or that exchange-correlation functional) limit the utility of traditional TDDFT. For one, it affords potential energy surfaces whose topology is incorrect in the vicinity of any conical intersection (CI) that involves the ground state. Since CIs are the conduits for transitions between electronic states, the TDDFT description of photochemistry (internal conversion and intersystem crossing) is therefore suspect. Second, the [Formula: see text] cost can become prohibitive in large systems, especially those that involve multiple electronically coupled chromophores, for example, the antennae structures of light-harvesting complexes or the conjugated polymers used in organic photovoltaics. In such cases, the smallest realistic mimics might already be quite large from the standpoint of ab initio quantum chemistry. This Account describes several new computational methods that address these problems. Topology around a CI can be rigorously corrected using a "spin-flip" version of TDDFT, which involves an α → β spin-flipping transition in addition to occupied → virtual excitation of one electron. Within this formalism, singlet states are generated via excitation from a high-spin triplet reference state, doublets from a quartet, etc. This provides a more balanced treatment of electron correlation between ground and excited states. Spin contamination is problematic away from the

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

    Science.gov (United States)

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

    1995-01-01

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

  8. Time Dependent Resonance Theory

    OpenAIRE

    Soffer, A.; Weinstein, M. I.

    1998-01-01

    An important class of resonance problems involves the study of perturbations of systems having embedded eigenvalues in their continuous spectrum. Problems with this mathematical structure arise in the study of many physical systems, e.g. the coupling of an atom or molecule to a photon-radiation field, and Auger states of the helium atom, as well as in spectral geometry and number theory. We present a dynamic (time-dependent) theory of such quantum resonances. The key hypotheses are (i) a reso...

  9. Coupled-channels quantum theory of electronic flux density in electronically adiabatic processes: application to the hydrogen molecule ion.

    Science.gov (United States)

    Diestler, D J; Kenfack, A; Manz, J; Paulus, B

    2012-03-22

    This article presents the results of the first quantum simulations of the electronic flux density (j(e)) by the "coupled-channels" (CC) theory, the fundamentals of which are presented in the previous article [Diestler, D. J. J. Phys. Chem. A 2012, DOI: 10.1021/jp207843z]. The principal advantage of the CC scheme is that it employs exclusively standard methods of quantum chemistry and quantum dynamics within the framework of the Born-Oppenheimer approximation (BOA). The CC theory goes beyond the BOA in that it yields a nonzero j(e) for electronically adiabatic processes, in contradistinction to the BOA itself, which always gives j(e) = 0. The CC is applied to oriented H(2)(+) vibrating in the electronic ground state ((2)Σ(g)(+)), for which the nuclear and electronic flux densities evolve on a common time scale of about 22 fs per vibrational period. The system is chosen as a touchstone for the CC theory, because it is the only one for which highly accurate flux densities have been calculated numerically without invoking the BOA [Barth et al, Chem. Phys. Lett. 2009, 481, 118]. Good agreement between CC and accurate results supports the CC approach, another advantage of which is that it allows a transparent interpretation of the temporal and spatial properties of j(e).

  10. The density variance - Mach number relation in isothermal and non-isothermal adiabatic turbulence

    OpenAIRE

    Nolan, Christopher A.; Federrath, Christoph; Sutherland, Ralph S.

    2015-01-01

    The density variance - Mach number relation of the turbulent interstellar medium is relevant for theoretical models of the star formation rate, efficiency, and the initial mass function of stars. Here we use high-resolution hydrodynamical simulations with grid resolutions of up to 1024^3 cells to model compressible turbulence in a regime similar to the observed interstellar medium. We use Fyris Alpha, a shock-capturing code employing a high-order Godunov scheme to track large density variatio...

  11. Recursive formulation of the multiconfigurational time-dependent Hartree method for fermions, bosons and mixtures thereof in terms of one-body density operators

    CERN Document Server

    Alon, Ofir E; Sakmann, Kaspar; Lode, Axel U J; Grond, Julian; Cederbaum, Lorenz S

    2011-01-01

    The multiconfigurational time-dependent Hartree method (MCTDH) [Chem. Phys. Lett. {\\bf 165}, 73 (1990); J. Chem. Phys. {\\bf 97}, 3199 (1992)] is celebrating nowadays entering its third decade of tackling numerically-exactly a broad range of correlated multi-dimensional non-equilibrium quantum dynamical systems. Taking in recent years particles' statistics explicitly into account, within the MCTDH for fermions (MCTDHF) and for bosons (MCTDHB), has opened up further opportunities to treat larger systems of interacting identical particles, primarily in laser-atom and cold-atom physics. With the increase of experimental capabilities to simultaneously trap mixtures of two, three, and possibly even multiple kinds of interacting composite identical particles together, we set up the stage in the present work and specify the MCTDH method for such cases. Explicitly, the MCTDH method for systems with three kinds of identical particles interacting via all combinations of two- and three-body forces is presented, and the r...

  12. Entropy density of an adiabatic relativistic Bose-Einstein condensate star

    International Nuclear Information System (INIS)

    Inspired by recent works, we investigate how the thermodynamics parameters (entropy, temperature, number density, energy density, etc) of Bose-Einstein Condensate star scale with the structure of the star. Below the critical temperature in which the condensation starts to occur, we study how the entropy behaves with varying temperature till it reaches its own stability against gravitational collapse and singularity. Compared to photon gases (pressure is described by radiation) where the chemical potential, μ is zero, entropy of photon gases obeys the Stefan-Boltzmann Law for a small values of T while forming a spiral structure for a large values of T due to general relativity. The entropy density of Bose-Einstein Condensate is obtained following the similar sequence but limited under critical temperature condition. We adopt the scalar field equation of state in Thomas-Fermi limit to study the characteristics of relativistic Bose-Einstein condensate under varying temperature and entropy. Finally, we obtain the entropy density proportional to (σT3-3T) which obeys the Stefan-Boltzmann Law in ultra-relativistic condition

  13. Entropy density of an adiabatic relativistic Bose-Einstein condensate star

    Energy Technology Data Exchange (ETDEWEB)

    Khaidir, Ahmad Firdaus; Kassim, Hasan Abu; Yusof, Norhasliza [Theoretical Physics Lab., Department of Physics, Faculty of Science Building, University of Malaya, 50603 Kuala Lumpur (Malaysia)

    2015-04-24

    Inspired by recent works, we investigate how the thermodynamics parameters (entropy, temperature, number density, energy density, etc) of Bose-Einstein Condensate star scale with the structure of the star. Below the critical temperature in which the condensation starts to occur, we study how the entropy behaves with varying temperature till it reaches its own stability against gravitational collapse and singularity. Compared to photon gases (pressure is described by radiation) where the chemical potential, μ is zero, entropy of photon gases obeys the Stefan-Boltzmann Law for a small values of T while forming a spiral structure for a large values of T due to general relativity. The entropy density of Bose-Einstein Condensate is obtained following the similar sequence but limited under critical temperature condition. We adopt the scalar field equation of state in Thomas-Fermi limit to study the characteristics of relativistic Bose-Einstein condensate under varying temperature and entropy. Finally, we obtain the entropy density proportional to (σT{sup 3}-3T) which obeys the Stefan-Boltzmann Law in ultra-relativistic condition.

  14. Kinetic and potential components of the exact time-dependent correlation potential

    CERN Document Server

    Luo, Kai; Sandoval, Ernesto D; Elliott, Peter; Maitra, Neepa T

    2013-01-01

    The exact exchange-correlation (xc) potential of time-dependent density functional theory has been shown to have striking features. For example, step and peak features are generically found when the system is far from its ground-state, and these depend nonlocally on the density in space and time. We analyze the xc potential by decomposing it into kinetic and interaction potential components, and comparing each with their exact-adiabatic counterparts, for a range of dynamical situations in model one-dimensional (1D) two-electron systems. We find that often, but not always, the kinetic contri- bution is mostly responsible for these features, that are missed by the adiabatic approximation. The adiabatic approximation often makes a smaller error for the potential contribution, which we write in two parts, one being the Coulomb potential due to the time-dependent xc hole. These observations also held in non-equilibrium cases we studied where there are large features in the correlation po- tential although no step ...

  15. Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self- consistent field wave functions

    DEFF Research Database (Denmark)

    Hedegård, Erik D.; Jensen, Hans Jørgen Aagaard; Knecht, Stefan;

    2013-01-01

    Charge transfer excitations can be described within Time-Dependent Density Functional Theory (TD-DFT), not only by means of the Coulomb Attenuated Method (CAM) but also with a combination of wave function theory and TD-DFT based on range separation. The latter approach enables a rigorous formulat......, and excitation energies are obtained with accuracy comparable to CASPT2, although using a much smaller active space....

  16. The influence of C2H2 and dust formation on the time dependence of metastable argon density in pulsed plasmas

    OpenAIRE

    Stefanovic, Ilija; Sadeghi, Nader; Winter, Jörg

    2010-01-01

    Abstract Diode laser absorption at 772.38 nm is used to measure the time resolved density of Ar*(3 P 2) metastable atoms in a capacitively coupled radio-frequency (RF) discharge running in argon/acetylene mixture at 0.1 mbar. The RF power is pulsed at 100 Hz and the density of Ar*(3 P 2) atoms in the 5 ms ON time and in the afterglow are recorded. Different plasma conditions, namely: 1) pure argon, 2) argon + 7% acetylene before powder formation, 3) argon + 7% acetylene after dust particle...

  17. Time-dependent freezing rate parcel model

    Directory of Open Access Journals (Sweden)

    G. Vali

    2014-11-01

    Full Text Available The Time-Dependent Freezing Rate (TDFR model here described represents the formation of ice particles by immersion freezing within an air parcel. The air parcel trajectory follows an adiabatic ascent and includes a period at time with the parcel remaining stationary at the top of its ascent. The description of the ice nucleating particles (INPs in the air parcel is taken from laboratory experiments with cloud and precipitation samples and is assumed to represent the INP content of the cloud droplets in the parcel. Time-dependence is included to account for variations in updraft velocity and for the continued formation of ice particles at isothermal conditions. The magnitudes of these factors are assessed on the basis of laboratory measurements. Results show that both factors give rise to factors of about 3 variations in ice concentration for a realistic range of the input parameters. Refinements of the parameters specifying time-dependence and INP concentrations are needed to make the results more specific to different atmospheric aerosol types. The simple model framework described in this paper can be adapted to more elaborate cloud models. The results here presented can help guide decisions on whether to include a time-dependent ice nucleation scheme or a simpler singular description in models.

  18. Boundedness and permanence in a class of periodic time-dependent predator-prey system with prey dispersal and predator density-independence

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Long [College of Mathematics and System Sciences, Xinjiang University, Urumqi 830046 (China)], E-mail: longzhang_xj@sohu.com; Teng Zhidong [College of Mathematics and System Sciences, Xinjiang University, Urumqi 830046 (China)], E-mail: zhidong@xju.edu.cn

    2008-05-15

    In this paper, we study two species predator-prey Lotka-Volterra type dispersal system with periodic coefficients, in which the prey species can disperse among n patches, while the density-independent predator species is confined to one of the patches and cannot disperse. Sufficient conditions on the boundedness, permanence and existence of positive periodic solution for this system are established. The theoretical results are confirmed by a special example and numerical simulations.

  19. Measurement of the electric-field and time dependence of the effective oxide-charge density of the Si-SiO2 system

    International Nuclear Information System (INIS)

    The surface radiation damage of SiO2 grown on high-ohmic n-type Si, as used for the fabrication of segmented silicon sensors, has been investigated. A circular p-MOSFET, biased in inversion at a field in the SiO2 of about 500 kV/cm, has been irradiated by X-rays up to a dose of about 17 kGy(SiO2) in different irradiation steps. Before and after each irradiation, the gate voltage has been cycled from inversion to accumulation conditions and back, and the threshold voltage of the MOSFET and the hole mobility at the Si-SiO2 interface determined. From the threshold voltage, the effective oxide-charge density is calculated. The measurement of the drain-source current during the irradiation allows the study of the change of the oxide-charge density during irradiation. Results on the dose dependence of the effective oxide-charge density, the charging-up and discharging of border traps when changing the gate voltage, and the hole mobility at the Si-SiO2 interface are presented

  20. Time dependent Doppler shifts in high-order harmonic generation in intense laser interactions with solid density plasma and frequency chirped pulses

    Energy Technology Data Exchange (ETDEWEB)

    Welch, E. C.; Zhang, P.; He, Z.-H. [Department of Nuclear Engineering and Radiological Sciences, University of Michigan, Ann Arbor, Michigan 48109-2104 (United States); Dollar, F. [JILA, University of Colorado, Boulder, Colorado 80309 (United States); Krushelnick, K.; Thomas, A. G. R., E-mail: agrt@umich.edu [Department of Nuclear Engineering and Radiological Sciences, University of Michigan, Ann Arbor, Michigan 48109-2104 (United States); Center for Ultrafast Optical Science, University of Michigan, Ann Arbor, Michigan 48109-2104 (United States)

    2015-05-15

    High order harmonic generation from solid targets is a compelling route to generating intense attosecond or even zeptosecond pulses. However, the effects of ion motion on the generation of harmonics have only recently started to be considered. Here, we study the effects of ion motion in harmonics production at ultrahigh laser intensities interacting with solid density plasma. Using particle-in-cell simulations, we find that there is an optimum density for harmonic production that depends on laser intensity, which scales linearly with a{sub 0} with no ion motion but with a reduced scaling if ion motion is included. We derive a scaling for this optimum density with ion motion and also find that the background ion motion induces Doppler red-shifts in the harmonic structures of the reflected pulse. The temporal structure of the Doppler shifts is correlated to the envelope of the incident laser pulse. We demonstrate that by introducing a frequency chirp in the incident pulse we are able to eliminate these Doppler shifts almost completely.

  1. 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.

  2. Linear-scaling time-dependent density-functional theory (TDDFT) beyond the Tamm-Dancoff approximation: obtaining efficiency and accuracy with in situ optimised local orbitals

    CERN Document Server

    Zuehlsdorff, Tim J; Payne, Mike C; Haynes, Peter D

    2015-01-01

    We present a solution of the full 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 subspace 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-gradients algorithm that is very memory-efficient. The algorithm is validated on a 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 (BChl) i...

  3. Fission dynamics within time-dependent Hartree-Fock: deformation-induced fission

    CERN Document Server

    Goddard, P M; Rios, A

    2015-01-01

    Background: Nuclear fission is a complex large-amplitude collective decay mode in heavy nuclei. Microscopic density functional studies of fission have previously concentrated on adiabatic approaches based on constrained static calculations ignoring dynamical excitations of the fissioning nucleus, and the daughter products. Purpose: To explore the ability of dynamic mean-field methods to describe fast fission processes beyond the fission barrier, using the nuclide $^{240}$Pu as an example. Methods: Time-dependent Hartree-Fock calculations based on the Skyrme interaction are used to calculate non-adiabatic fission paths, beginning from static constrained Hartree-Fock calculations. The properties of the dynamic states are interpreted in terms of the nature of their collective motion. Fission product properties are compared to data. Results: Parent nuclei constrained to begin dynamic evolution with a deformation less than the fission barrier exhibit giant-resonance-type behaviour. Those beginning just beyond the ...

  4. Optimizing adiabaticity in quantum mechanics

    CERN Document Server

    MacKenzie, R; Renaud-Desjardins, L

    2011-01-01

    A condition on the Hamiltonian of a time-dependent quantum mechanical system is derived which, if satisfied, implies optimal adiabaticity (defined below). The condition is expressed in terms of the Hamiltonian and in terms of the evolution operator related to it. Since the latter depends in a complicated way on the Hamiltonian, it is not yet clear how the condition can be used to extract useful information about the optimal Hamiltonian. The condition is tested on an exactly-soluble time-dependent problem (a spin in a magnetic field), where perfectly adiabatic evolution can be easily identified.

  5. Transitionless driving on adiabatic search algorithm

    Energy Technology Data Exchange (ETDEWEB)

    Oh, Sangchul, E-mail: soh@qf.org.qa [Qatar Environment and Energy Research Institute, Qatar Foundation, Doha (Qatar); Kais, Sabre, E-mail: kais@purdue.edu [Qatar Environment and Energy Research Institute, Qatar Foundation, Doha (Qatar); Department of Chemistry, Department of Physics and Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907 (United States)

    2014-12-14

    We study quantum dynamics of the adiabatic search algorithm with the equivalent two-level system. Its adiabatic and non-adiabatic evolution is studied and visualized as trajectories of Bloch vectors on a Bloch sphere. We find the change in the non-adiabatic transition probability from exponential decay for the short running time to inverse-square decay in asymptotic running time. The scaling of the critical running time is expressed in terms of the Lambert W function. We derive the transitionless driving Hamiltonian for the adiabatic search algorithm, which makes a quantum state follow the adiabatic path. We demonstrate that a uniform transitionless driving Hamiltonian, approximate to the exact time-dependent driving Hamiltonian, can alter the non-adiabatic transition probability from the inverse square decay to the inverse fourth power decay with the running time. This may open up a new but simple way of speeding up adiabatic quantum dynamics.

  6. Time-Dependent BPS Skyrmions

    CERN Document Server

    Ioannidou, Theodora

    2016-01-01

    An extended version of the BPS Skyrme model that admits time-dependent solutions is discussed. Initially, by introducing a power law at the original potential term of the BPS Skyrme model the existence, stability and structure of the corresponding solutions is investigated. Then, the frequencies and half-lifes of the radial oscillations of the constructed time-dependent solutions are determined.

  7. Time-Dependent Transport in Nanoscale Devices

    Institute of Scientific and Technical Information of China (English)

    CHEN Zhi-Dong; ZHANG Jin-Yu; YU Zhi-Ping

    2009-01-01

    A method for simulating ballistic time-dependent device transport,which solves the time-dependent SchrSdinger equation using the finite difference time domain (FDTD) method together with Poisson's equation,is described in detail The effective mass SchrSdinger equation is solved. The continuous energy spectrum of the system is discretized using adaptive mesh,resulting in energy levels that sample the density-of-states.By calculating time evolution of wavefunctions at sampled energies,time-dependent transport characteristics such as current and charge density distributions are obtained.Simulation results in a uanowire and a coaxially gated carbon nanotube field-effect transistor (CNTFET) are presented.Transient effects,e.g.,finite rising time,are investigated in these devices.

  8. Time-dependent renormalized natural orbital theory applied to the two-electron spin-singlet case: ground state, linear response, and autoionization

    CERN Document Server

    Brics, M

    2013-01-01

    Favorably scaling numerical time-dependent many-electron techniques such as time-dependent density functional theory (TDDFT) with adiabatic exchange-correlation potentials typically fail in capturing highly correlated electron dynamics. We propose a method based on natural orbitals, i.e., the eigenfunctions of the one-body reduced density matrix, that is almost as inexpensive numerically as adiabatic TDDFT, but which is capable of describing correlated phenomena such as doubly excited states, autoionization, Fano profiles in the photoelectron spectra, and strong-field ionization in general. Equations of motion (EOM) for natural orbitals and their occupation numbers have been derived earlier. We show that by using renormalized natural orbitals (RNO) both can be combined into one equation governed by a hermitian effective Hamiltonian. We specialize on the two-electron spin-singlet system, known as being a "worst case" testing ground for TDDFT, and employ the widely used, numerically exactly solvable, one-dimens...

  9. Attosecond electronic and nuclear quantum photodynamics of ozone: time-dependent Dyson orbitals and dipole

    CERN Document Server

    Perveaux, A; Lasorne, B; Gatti, F; Robb, M A; Halász, G J; Vibók, Á

    2014-01-01

    A nonadiabatic scheme for the description of the coupled electron and nuclear motions in the ozone molecule was proposed recently. An initial coherent nonstationary state was prepared as a superposition of the ground state and the excited Hartley band. In this situation neither the electrons nor the nuclei are in a stationary state. The multiconfiguration time dependent Hartree method was used to solve the coupled nuclear quantum dynamics in the framework of the adiabatic separation of the time-dependent Schr\\"odinger equation. The resulting wave packet shows an oscillation of the electron density between the two chemical bonds. As a first step for probing the electronic motion we computed the time-dependent molecular dipole and the Dyson orbitals. The latter play an important role in the explanation of the photoelectron angular distribution. Calculations of the Dyson orbitals are presented both for the time-independent as well as the time-dependent situations. We limited our description of the electronic mot...

  10. Transformation of time dependence to linear algebra

    Science.gov (United States)

    Menšík, Miroslav

    2005-10-01

    Reduced density matrix and memory function in the Nakajima-Zwanzig equation are expanded in properly chosen basis of special functions. This trick completely transforms time dependence to linear algebra. Then, the master equation for memory function is constructed and expanded in the same basis functions. For the model of a simple harmonic oscillator it is shown that this trick introduces infinite partial summation of the memory function in the system-bath interaction.

  11. 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.

  12. Time-dependent convection at high latitudes

    Directory of Open Access Journals (Sweden)

    D. W. Idenden

    Full Text Available A fully time-dependent ionospheric convection model, in which electric potentials are derived by an analytic solution of Laplace's equation, is described. This model has been developed to replace the empirically derived average convection patterns currently used routinely in the Sheffield/SEL/UCL coupled thermosphere/ionosphere/plasmasphere model (CTIP for modelling disturbed periods. Illustrative studies of such periods indicate that, for the electric field pulsation periods imposed, long-term averages of parameters such as Joule heating and plasma density have significantly different values in a time-dependent model compared to those derived under the same mean conditions in a steady-state model. These differences are indicative of the highly non-linear nature of the processes involved.

  13. Time dependence of immersion freezing

    Directory of Open Access Journals (Sweden)

    A. Welti

    2012-05-01

    Full Text Available The time dependence of immersion freezing was studied for temperatures between 236 K and 243 K. Droplets with single immersed, size-selected 400 nm and 800 nm kaolinite particles were produced at 300 K, cooled down to supercooled temperatures typical for mixed-phase cloud conditions, and the fraction of frozen droplets with increasing residence time was detected. To simulate the conditions of immersion freezing in mixed-phase clouds we used the Zurich Ice Nucleation Chamber (ZINC and its vertical extension, the Immersion Mode Cooling chAmber (IMCA. We observed that the frozen fraction of droplets increased with increasing residence time in the chamber. This suggests that there is a time dependence of immersion freezing and supports the importance of a stochastic component in the ice nucleation process. The rate at which droplets freeze was observed to decrease towards higher temperatures and smaller particle sizes. Comparison of the laboratory data with four different ice nucleation models, three based on classical nucleation theory with different representations of the particle surface properties and one singular, suggest that the classical, stochastic approach combined with a distribution of contact angles is able to reproduce the ice nucleation observed in these experiments most accurately. Using the models to calculate the increase in frozen fraction at typical mixed-phase cloud temperatures over an extended period of time, yields an equivalent effect of −1 K temperature shift and an increase in time scale by a factor of ~10.

  14. Selfsimilar time dependent shock structures

    International Nuclear Information System (INIS)

    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

  15. Adiabatic Approximation, Semiclassical Scattering, and Unidirectional Invisibility

    OpenAIRE

    Mostafazadeh, Ali

    2014-01-01

    arXiv:1401.4315v3 [quant-ph] 27 Feb 2014 Adiabatic Approximation, Semiclassical Scattering, and Unidirectional Invisibility Ali Mostafazadeh∗ Department of Mathematics, Ko¸c University, 34450 Sarıyer, Istanbul, Turkey Abstract The transfer matrix of a possibly complex and energy-dependent scattering potential can be identified with the S-matrix of a two-level time-dependent non-Hermitian Hamiltonian H( ). We show that the application of the adiabatic approximation ...

  16. Fission dynamics within time-dependent Hartree-Fock: boost-induced fission

    CERN Document Server

    Goddard, P M; Rios, A

    2015-01-01

    Background: Nuclear fission is a complex large-amplitude collective decay mode in heavy nuclei. Microscopic density functional studies of fission have previously concentrated on adiabatic approaches based on constrained static calculations ignoring dynamical excitations of the fissioning nucleus, and the daughter products. Purpose: To explore the ability of dynamic mean-field methods to describe induced fission processes, using quadrupole boosts in the nuclide $^{240}$Pu as an example. Methods: Quadrupole constrained Hartree-Fock calculations are used to create a potential energy surface. An isomeric state and a state beyond the second barrier peak are excited by means of instantaneous as well as temporally extended gauge boosts with quadrupole shapes. The subsequent deexcitation is studied in a time-dependent Hartree-Fock simulation, with emphasis on fissioned final states. The corresponding fission fragment mass numbers are studied. Results: In general, the energy deposited by the quadrupole boost is quickl...

  17. Network-timing-dependent plasticity

    Directory of Open Access Journals (Sweden)

    Vincent eDelattre

    2015-06-01

    Full Text Available Bursts of activity in networks of neurons are thought to convey salient information and drive synaptic plasticity. Here we report that network bursts also exert a profound effect on Spike-Timing-Dependent Plasticity (STDP. In acute slices of juvenile rat somatosensory cortex we paired a network burst, which alone induced long-term depression (LTD, with STDP-induced long-term potentiation and depression (LTP and LTD. We observed that STDP-induced LTP was either unaffected, blocked or flipped into LTD by the network burst, and that STDP-induced LTD was either saturated or flipped into LTP, depending on the relative timing of the network burst with respect to spike coincidences of the STDP event. We hypothesized that network bursts flip STDP-induced LTP to LTD by depleting resources needed for LTP and therefore developed a resource-dependent STDP learning rule. In a model neural network under the influence of the proposed resource-dependent STDP rule, we found that excitatory synaptic coupling was homeostatically regulated to produce power law distributed burst amplitudes reflecting self-organized criticality, a state that ensures optimal information coding.

  18. Progress of surface plasmon research based on time-dependent density functional theory%基于含时密度泛函理论的表面等离激元研究进展

    Institute of Scientific and Technical Information of China (English)

    张红; 尹海峰; 张开彪; 林家和

    2015-01-01

    纳米粒子的局域表面等离激元(LSP)由于其新颖的光学特性成为目前国内外研究的热点之一。本文利用含时密度泛函理论(TDDFT)对金属团簇及石墨烯纳米结构中的等离激元激发及调制的物理本质进行了研究。和宏观大小的材料相比,由于纳米结构的尺寸和量子受限效应,纳米结构的等离激元具有一些不同的特征。在低能共振区,光谱线发生展宽,并且发生劈裂。由于纳米单体间的电磁耦合作用,使聚合的纳米结构表现出了与单体不同的光学性质。这些结果为等离激元的调控提供了坚实的理论指导。%Localized surface plasmon (LSP) of nanoparticles has become one of the world’s research hotspots due to its novel optical properties. Based on the time-dependent density functional theory (TDDFT), this paper studies the physical nature of plasmon excitation which is modulated in metal clusters and graphene nanostructures. Compared with the plasmon in the macroscopic material, the plasmon in nanostructures has some different properties due to the effects of the size and the dimensional confinement. In lower-energy resonance zone, the spectral band is greatly broadened, and the photoabsorption strength line splits. Because of the electromagnetic coupling between the nano-monomers, aggregated nanostructures exhibit different optical properties. For plasmon regulation and control, these results provide a solid theoretical guidance.

  19. Fission dynamics within time-dependent Hartree-Fock. II. Boost-induced fission

    Science.gov (United States)

    Goddard, Philip; Stevenson, Paul; Rios, Arnau

    2016-01-01

    Background: Nuclear fission is a complex large-amplitude collective decay mode in heavy nuclei. Microscopic density functional studies of fission have previously concentrated on adiabatic approaches based on constrained static calculations ignoring dynamical excitations of the fissioning nucleus and the daughter products. Purpose: We explore the ability of dynamic mean-field methods to describe induced fission processes, using quadrupole boosts in the nuclide 240Pu as an example. Methods: Following upon the work presented in Goddard et al. [Phys. Rev. C 92, 054610 (2015)], 10.1103/PhysRevC.92.054610, quadrupole-constrained Hartree-Fock calculations are used to create a potential energy surface. An isomeric state and a state beyond the second barrier peak are excited by means of instantaneous as well as temporally extended gauge boosts with quadrupole shapes. The subsequent deexcitation is studied in a time-dependent Hartree-Fock simulation, with emphasis on fissioned final states. The corresponding fission fragment mass numbers are studied. Results: In general, the energy deposited by the quadrupole boost is quickly absorbed by the nucleus. In instantaneous boosts, this leads to fast shape rearrangements and violent dynamics that can ultimately lead to fission. This is a qualitatively different process than the deformation-induced fission. Boosts induced within a finite time window excite the system in a relatively gentler way and do induce fission but with a smaller energy deposition. Conclusions: The fission products obtained using boost-induced fission in time-dependent Hartree-Fock are more asymmetric than the fragments obtained in deformation-induced fission or the corresponding adiabatic approaches.

  20. Beyond the Born-Oppenheimer approximation: a treatment of electronic flux density in electronically adiabatic molecular processes.

    Science.gov (United States)

    Diestler, D J

    2013-06-01

    Intuition suggests that a molecular system in the electronic ground state Φ0 should exhibit an electronic flux density (EFD) in response to the motion of its nuclei. If that state is described by the Born-Oppenheimer approximation (BOA), however, a straightforward calculation of the EFD yields zero, since the electrons are in a stationary state, regardless of the state of the nuclear motion. Here an alternative pathway to a nonzero EFD from a knowledge of only the BOA ground-state wave function is proposed. Via perturbation theory a complete set of approximate vibronic eigenfunctions of the whole Hamiltonian is generated. If the complete non-BOA wave function is expressed in the basis of these vibronic eigenfunctions, the ground-state contribution to the EFD is found to involve a summation over excited states. Evaluation of this sum through the so-called "average excitation energy approximation" produces a nonzero EFD. An explicit formula for the EFD for the prototypical system, namely, oriented H2+ vibrating in the electronic ground state, is derived.

  1. Nuclear inertia from the time dependent pairing equations

    Science.gov (United States)

    Mirea, M.

    2016-10-01

    In a dynamical system, the momenta of inertia and the effective masses are not adiabatic quantities, but are dynamical ones that depend on the dissipated energy accumulated during motion. However, these parameters are calculated for adiabatic nuclear systems, leaving no room for dissipated energy. In this work, a formalism is elaborated in order to derive simultaneously the nuclear momenta of inertia and the effective masses by taking into account the appearance of dissipated energy for large amplitude motion of the nuclear system. The expressions that define the inertia are obtained from the variational principle. The same principle manages the time dependent pairing equations, offering estimations of the averaged dissipation energy for large amplitude motions. The model is applied to 232Th fission. The fission barrier was calculated along the least action trajectory. The dissipation energy, effective mass and moment of inertia are determined for different values of the collective velocities. The dissipation increases with the internuclear velocity in binary disintegration processes and modifies the effective mass parameters. We observed that the inertia decreases as long as the collective velocity increases to some moderate values and begins to grow for larger collective velocities. So, a dependence between the cranking mass parameters and the intrinsic excitation energy is evidenced. In order to investigate the overall effect, the half-lives are predicted for adiabatic and dynamics simulations.

  2. Adiabatic transition probability for a tangential crossing

    OpenAIRE

    Watanabe, Takuya

    2006-01-01

    We consider a time-dependent Schrödinger equation whose Hamiltonian is a $2\\times 2$ real symmetric matrix. We study, using an exact WKB method, the adiabatic limit of the transition probability in the case where several complex eigenvalue crossing points accumulate to one real point.

  3. Cosmologies with a time dependent vacuum

    International Nuclear Information System (INIS)

    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, ρΛ = Λ/(8π G), namely one that has remained immutable since the origin of time. A smoothly evolving vacuum energy density ρΛ = ρΛ(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.

  4. Holographic Complexity for Time-Dependent Backgrounds

    CERN Document Server

    Momeni, Davood; Bahamonde, Sebastian; Myrzakulov, Ratbay

    2016-01-01

    In this paper, we will analyse 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 analyse 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 a time-dependent geometries.

  5. 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...

  6. Bohr Hamiltonian with time-dependent potential

    Science.gov (United States)

    Naderi, L.; Hassanabadi, H.; Sobhani, H.

    2016-04-01

    In this paper, Bohr Hamiltonian has been studied with the time-dependent potential. Using the Lewis-Riesenfeld dynamical invariant method appropriate dynamical invariant for this Hamiltonian has been constructed and the exact time-dependent wave functions of such a system have been derived due to this dynamical invariant.

  7. Magnesium Diboride Superconducting Coils for Adiabatic Demagnetization Refrigerators (ADR's) Project

    Data.gov (United States)

    National Aeronautics and Space Administration — For Adiabatic Demagnetization Refrigerators (ADRs) in space applications, it is desirable to have very light weight, small diameter, high current density...

  8. The effect of oxide shell thickness on the structural, electronic, and optical properties of Si-SiO2 core-shell nano-crystals: A (time dependent)density functional theory study

    Science.gov (United States)

    Nazemi, Sanaz; Pourfath, Mahdi; Soleimani, Ebrahim Asl; Kosina, Hans

    2016-04-01

    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-SiO2 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 (Sin+, 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-SiO2 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 SiO2 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.

  9. Topic 5: Time-Dependent Behavior

    International Nuclear Information System (INIS)

    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

  10. Cosmology with a time dependent cosmological constant

    International Nuclear Information System (INIS)

    In the context of the scalar-tensor theories we consider cosmological models with a time dependent cosmological constant. Several toy models are obtained among them there are solutions without singularity and accelerating. (Author)

  11. Optimal control with non-adiabatic Molecular Dynamics: application to the Coulomb explosion of Sodium clusters

    CERN Document Server

    Pueyo, Adrián Gómez; Castro, Alberto

    2016-01-01

    We present an implementation of optimal control theory for the first-principles non-adiabatic Ehrenfest Molecular Dynamics model, which describes a condensed matter system by considering classical point-particle nuclei, and quantum electrons, handled in our case with time-dependent density-functional theory. The scheme is demonstrated by optimizing the Coulomb explosion of small Sodium clusters: the algorithm is set to find the optimal femtosecond laser pulses that disintegrate the clusters, for a given total pulse duration, fluence, and cut-off frequency. We describe the numerical details and difficulties of the methodology.

  12. An explicit model for the adiabatic evolution of quantum observables driven by 1D shape resonances

    CERN Document Server

    Faraj, A; Nier, F

    2010-01-01

    This paper is concerned with a linearized version of the transport problem where the Schr\\"{o}dinger-Poisson operator is replaced by a non-autonomous Hamiltonian, slowly varying in time. We consider an explicitly solvable model where a semiclassical island is described by a flat potential barrier, while a time dependent 'delta' interaction is used as a model for a single quantum well. Introducing, in addition to the complex deformation, a further modification formed by artificial interface conditions, we give a reduced equation for the adiabatic evolution of the sheet density of charges accumulating around the interaction point.

  13. Onsager equations and time dependent neutron transport

    International Nuclear Information System (INIS)

    The diffusion of neutrons following an abrupt, localized temperature fluctuation can be conducted in the framework of Onsager-type transport equations. Considering Onsager equations as a generalized Fick's law, time-dependent particle and energy 'generalized diffusion equations' can be obtained. Aim of the present paper is to obtain the time-dependent diffusion Onsager-type equations for the diffusion of neutrons and to apply them to simple trial cases to gain a feeling for their behaviour. (author)

  14. Adiabatic Quantum Search in Open Systems

    Science.gov (United States)

    Wild, Dominik S.; Gopalakrishnan, Sarang; Knap, Michael; Yao, Norman Y.; Lukin, Mikhail D.

    2016-10-01

    Adiabatic quantum algorithms represent a promising approach to universal quantum computation. In isolated systems, a key limitation to such algorithms is the presence of avoided level crossings, where gaps become extremely small. In open quantum systems, the fundamental robustness of adiabatic algorithms remains unresolved. Here, we study the dynamics near an avoided level crossing associated with the adiabatic quantum search algorithm, when the system is coupled to a generic environment. At zero temperature, we find that the algorithm remains scalable provided the noise spectral density of the environment decays sufficiently fast at low frequencies. By contrast, higher order scattering processes render the algorithm inefficient at any finite temperature regardless of the spectral density, implying that no quantum speedup can be achieved. Extensions and implications for other adiabatic quantum algorithms will be discussed.

  15. The geometric phase of the quantum systems with slow but finite rate of the external time-dependent field

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    With the help of the time-dependent gauge transformation technique, we have studied the geometric phase of a spin-half particle in a rotating magnetic field. We have found that the slow but finite frequency of the rotating magnetic field will make the difference between the adiabatic geometric phase and the exact geometric phase. When the frequency is much smaller than the energy space and the adiabatic condition is perfectly guaranteed, the adiabatic approximation geometric phase is exactly consistent with the adiabatic geometric phase. A simple relation for the accuracy of the adiabatic approximation is given in terms of the changing rate of the frequency of the rotating magnetic field and the energy level space.

  16. Adiabatic Connection for Strictly-Correlated Electrons

    OpenAIRE

    Liu, Zhenfei; Burke, Kieron

    2009-01-01

    Modern density functional theory (DFT) calculations employ the Kohn-Sham (KS) system of non-interacting electrons as a reference, with all complications buried in the exchange-correlation energy (Exc). The adiabatic connection formula gives an exact expression for Exc. We consider DFT calculations that instead employ a reference of strictly-correlated electrons. We define a "decorrelation energy" that relates this reference to the real system, and derive the corresponding adiabatic connection...

  17. On adiabatic invariant in generalized Galileon theories

    OpenAIRE

    Ema, Yohei; Jinno, Ryusuke; Mukaida, Kyohei; Nakayama,Kazunori

    2015-01-01

    We consider background dynamics of generalized Galileon theories in the context of inflation, where gravity and inflaton are non-minimally coupled to each other. In the inflaton oscillation regime, the Hubble parameter and energy density oscillate violently in many cases, in contrast to the Einstein gravity with minimally coupled inflaton. However, we find that there is an adiabatic invariant in the inflaton oscillation regime in any generalized Galileon theory. This adiabatic invariant is us...

  18. Adiabatic Quantum Programming: Minor Embedding With Hard Faults

    OpenAIRE

    Klymko, Christine; Sullivan, Blair D.; Humble, Travis S.

    2012-01-01

    Adiabatic quantum programming defines the time-dependent mapping of a quantum algorithm into an underlying hardware or logical fabric. An essential step is embedding problem-specific information into the quantum logical fabric. We present algorithms for embedding arbitrary instances of the adiabatic quantum optimization algorithm into a square lattice of specialized unit cells. These methods extend with fabric growth while scaling linearly in time and quadratically in footprint. We also provi...

  19. Preparation of Entangled States of Three Particles by Adiabatic Passage

    Institute of Scientific and Technical Information of China (English)

    郭建友

    2002-01-01

    We propose a novel technique for the creation of entangled states of three particles, based upon an adiabatic passage induced by a suitably crafted time-dependent external field. We derive the corresponding adiabatic and bare conditions for the preparation of entangled states. We obtain the time evolutions of the energy of the system and the populations involving the initial state and target entangled state.

  20. Quasiadiabatic solutions of Fokker Planck equations with time-dependent drift and fluctuations coefficients

    Science.gov (United States)

    Weidlich, W.; Haag, G.

    1980-03-01

    A systematic algorithm for finding solutions of Fokker Planck systems with time-dependent drift and fluctuation coefficients is developed. The solutions lag behind the adiabatic quasistationary distribution. This delay effect vanishes for slowly varying control parameters. In a first example the evolution of the phase transition from a monostable to a bistable system is treated. There is a fluctuation enhancement and the delay of the probability distribution leads to a transient central peak. In a second example a linear model with time-dependently shifted drift is considered. The introduced approximation scheme reproduces the exact solution already in first order.

  1. 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.

  2. Wigner phase space distribution via classical adiabatic switching

    Energy Technology Data Exchange (ETDEWEB)

    Bose, Amartya [Department of Chemistry, University of Illinois, 600 S. Goodwin Avenue, Urbana, Illinois 61801 (United States); Makri, Nancy [Department of Chemistry, University of Illinois, 600 S. Goodwin Avenue, Urbana, Illinois 61801 (United States); Department of Physics, University of Illinois, 1110 W. Green Street, Urbana, Illinois 61801 (United States)

    2015-09-21

    Evaluation of the Wigner phase space density for systems of many degrees of freedom presents an extremely demanding task because of the oscillatory nature of the Fourier-type integral. We propose a simple and efficient, approximate procedure for generating the Wigner distribution that avoids the computational difficulties associated with the Wigner transform. Starting from a suitable zeroth-order Hamiltonian, for which the Wigner density is available (either analytically or numerically), the phase space distribution is propagated in time via classical trajectories, while the perturbation is gradually switched on. According to the classical adiabatic theorem, each trajectory maintains a constant action if the perturbation is switched on infinitely slowly. We show that the adiabatic switching procedure produces the exact Wigner density for harmonic oscillator eigenstates and also for eigenstates of anharmonic Hamiltonians within the Wentzel-Kramers-Brillouin (WKB) approximation. We generalize the approach to finite temperature by introducing a density rescaling factor that depends on the energy of each trajectory. Time-dependent properties are obtained simply by continuing the integration of each trajectory under the full target Hamiltonian. Further, by construction, the generated approximate Wigner distribution is invariant under classical propagation, and thus, thermodynamic properties are strictly preserved. Numerical tests on one-dimensional and dissipative systems indicate that the method produces results in very good agreement with those obtained by full quantum mechanical methods over a wide temperature range. The method is simple and efficient, as it requires no input besides the force fields required for classical trajectory integration, and is ideal for use in quasiclassical trajectory calculations.

  3. Adiabatic turbocompound diesel engine

    Energy Technology Data Exchange (ETDEWEB)

    Kamo, R.; Bryzik, W.

    1984-02-01

    The research and development of an adiabatic turbocompound engine have shown that the concept is feasible. The ability to meet the performance and sociability goals of the future power plants has been demonstrated. Low brake specific fuel consumption, low smoke and particulates, better NO /SUB x/ -BSFC trade-off, excellent multifuel capability, white smoke suppression, and potentially lower maintenance and greater reliability and durability are some of the attributes. The absence of the water cooling system adds to its attractiveness because of lower installed weight, cost, and reduction in parasitic losses. The operating environment of an adiabatic engine is shown as the basis for analysis and designing of adiabatic components. The types of material which can satisfy the needs of an adiabatic engine are presented. These materials include high temperature metals, high performance ceramics, and glass ceramics. The use of a turbocompound system to utilize the increased exhaust energy of an adiabatic engine is covered. A minimum fuel consumption of 0.285 lb/bhp-hr was achieved at 200 psi BMEP. Although the technical feasibility and viability of an adiabatic engine was demonstrated, the adiabatic diesel engine has problems which must be solved before it becomes a commercially viable product. These problem areas where more work is required are discussed.

  4. Thermal state of the general time-dependent harmonic oscillator

    Indian Academy of Sciences (India)

    Jeong-Ryeol Choi

    2003-07-01

    Taking advantage of dynamical invariant operator, we derived quantum mechanical solution of general time-dependent harmonic oscillator. The uncertainty relation of the system is always larger than ħ=2 not only in number but also in the thermal state as expected. We used the diagonal elements of density operator satisfying Leouville–von Neumann equation to calculate various expectation values in the thermal state. We applied our theory to a special case which is the forced Caldirola–Kanai oscillator.

  5. Time dependent quantum transport through Kondo correlated quantum dots

    OpenAIRE

    Goker, Ali; Gedik, Elif

    2013-01-01

    In this article, we review recent work about time dependent quantum transport through a quantum dot in Kondo regime. This represents a major step towards designing next generation transistors that are expected to replace current MOSFET's in a few years. We first discuss the effects of the density of states of gold contacts on the instantaneous conductance of an asymmetrically coupled quantum dot that is abruptly moved into Kondo regime via a gate voltage. Next, we investigate the effect of st...

  6. Quantum adiabatic machine learning

    CERN Document Server

    Pudenz, Kristen L

    2011-01-01

    We develop an approach to machine learning and anomaly detection via quantum adiabatic evolution. In the training phase we identify an optimal set of weak classifiers, to form a single strong classifier. In the testing phase we adiabatically evolve one or more strong classifiers on a superposition of inputs in order to find certain anomalous elements in the classification space. Both the training and testing phases are executed via quantum adiabatic evolution. We apply and illustrate this approach in detail to the problem of software verification and validation.

  7. Non-adiabatic effects in near-adiabatic mixed-field orientation and alignment

    Science.gov (United States)

    Maan, Anjali; Ahlawat, Dharamvir Singh; Prasad, Vinod

    2016-11-01

    We present a theoretical study of the impact of a pair of moderate electric fields tilted an angle with respect to one another on a molecule. As a prototype, we consider a molecule with large rotational constant (with corresponding small rotational period) and moderate dipole moment. Within rigid-rotor approximation, the time-dependent Schrodinger equation is solved using fourth-order Runge-Kutta method. We have analysed that lower rotational states are significantly influenced by variation in pulse durations, the tilt angle between the fields and also on the electric field strengths. We also suggest a control scheme of how the rotational dynamics, orientation and alignment of a molecule can be enhanced by a combination of near-adiabatic pulses in comparision to non-adiabatic or adiabatic pulses.

  8. Maximum time-dependent space-charge limited diode currents

    Energy Technology Data Exchange (ETDEWEB)

    Griswold, M. E. [Tri Alpha Energy, Inc., Rancho Santa Margarita, California 92688 (United States); Fisch, N. J. [Princeton Plasma Physics Laboratory, Princeton University, Princeton, New Jersey 08543 (United States)

    2016-01-15

    Recent papers claim that a one dimensional (1D) diode with a time-varying voltage drop can transmit current densities that exceed the Child-Langmuir (CL) limit on average, apparently contradicting a previous conjecture that there is a hard limit on the average current density across any 1D diode, as t → ∞, that is equal to the CL limit. However, these claims rest on a different definition of the CL limit, namely, a comparison between the time-averaged diode current and the adiabatic average of the expression for the stationary CL limit. If the current were considered as a function of the maximum applied voltage, rather than the average applied voltage, then the original conjecture would not have been refuted.

  9. Maximum time-dependent space-charge limited diode currents

    Science.gov (United States)

    Griswold, M. E.; Fisch, N. J.

    2016-01-01

    Recent papers claim that a one dimensional (1D) diode with a time-varying voltage drop can transmit current densities that exceed the Child-Langmuir (CL) limit on average, apparently contradicting a previous conjecture that there is a hard limit on the average current density across any 1D diode, as t → ∞, that is equal to the CL limit. However, these claims rest on a different definition of the CL limit, namely, a comparison between the time-averaged diode current and the adiabatic average of the expression for the stationary CL limit. If the current were considered as a function of the maximum applied voltage, rather than the average applied voltage, then the original conjecture would not have been refuted.

  10. Time-Dependent Nanomechanics of Cartilage

    OpenAIRE

    Han, Lin; Frank, Eliot H.; Greene, Jacqueline J.; Lee, Hsu-Yi; Hung, Han-Hwa K.; Grodzinsky, Alan J.; Ortiz, Christine

    2011-01-01

    In this study, atomic force microscopy-based dynamic oscillatory and force-relaxation indentation was employed to quantify the time-dependent nanomechanics of native (untreated) and proteoglycan (PG)-depleted cartilage disks, including indentation modulus Eind, force-relaxation time constant τ, magnitude of dynamic complex modulus |E∗|, phase angle δ between force and indentation depth, storage modulus E′, and loss modulus E″. At ∼2 nm dynamic deformation amplitude, |E∗| increased significant...

  11. 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

  12. Time-dependent angularly averaged inverse transport

    OpenAIRE

    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. 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 al...

  13. Time-Dependent Dilatonic Domain Walls

    CERN Document Server

    La, H S

    1992-01-01

    Time-dependent domain wall solutions with infinitesimal thickness are obtained in the theory of a scalar field coupled to gravity with the dilaton, i.e. the Jordan-Brans-Dicke gravity. The value of the dilaton is determined in terms of the Brans-Dicke parameter $\\omega$. In particular, the solutions exist for any $\\omega>0$ and as $\\omega\\to\\infty$ we obtain new solutions in general relativity. They have horizons whose sizes depend on $\\omega$.

  14. Adiabatic Markovian Dynamics

    CERN Document Server

    Oreshkov, Ognyan

    2010-01-01

    We propose a theory of adiabaticity in quantum Markovian dynamics based on a structural decomposition of the Hilbert space induced by the asymptotic behavior of the Lindblad semigroup. A central idea of our approach is that the natural generalization of the concept of eigenspace of the Hamiltonian in the case of Markovian dynamics is a noiseless subsystem with a minimal noisy cofactor. Unlike previous attempts to define adiabaticity for open systems, our approach deals exclusively with physical entities and provides a simple, intuitive picture at the underlying Hilbert-space level, linking the notion of adiabaticity to the theory of noiseless subsystems. As an application of our theory, we propose a framework for decoherence-assisted computation in noiseless codes under general Markovian noise. We also formulate a dissipation-driven approach to holonomic computation based on adiabatic dragging of subsystems that is generally not achievable by non-dissipative means.

  15. Evolutions of Yang Phase Under Cyclic Condition and Adiabatic Condition

    International Nuclear Information System (INIS)

    There are three non-integrable phases in literatures: Berry phase, Aharonov-Anandan phase, and Yang phase. This article discusses the evolutions of Yang phase under the cyclic condition and the adiabatic condition for the general time-dependent harmonic oscillator, thus reveals the intimate relations between these three non-integrable phases.

  16. Time-dependent angularly averaged inverse transport

    International Nuclear Information System (INIS)

    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

  17. Time-dependent angularly averaged inverse transport

    CERN Document Server

    Bal, Guillaume

    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. 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.

  18. Time-dependent studies of multiphoton processes

    International Nuclear Information System (INIS)

    Interest in intense-field laser-atom interactions has undergone very rapid growth over the past decade due to a number of very surprising observations made during short-pulse (much-lt 1 ns) excitation of atoms and molecules. Extensive results have been reported for electron and photon emission from atoms subject to high-intensity lasers. This wealth of data has greatly increased our detailed knowledge of the effects of electromagnetic radiation on the electrons in these systems. The richness of these results has encouraged the development of new theoretical methods to provide an understanding of the observations. This paper reports that one of the major techniques being used to study the dynamics of excitation and ionization is the direct solution of the time-dependent Schrodinger equation for an atom or molecule in a pulse laser field. The time-dependent methods allow the exact calculation of above-threshold ionization (ATI) spectra for real (three-dimensional) hydrogenic systems and of photon emission from atoms excited by lasers. Recently the possibility of high-frequency, high-intensity suppression of ionization has also been addressed

  19. Time-dependent secular evolution in galaxies

    CERN Document Server

    Weinberg, M D

    2004-01-01

    Lynden-Bell & Kalnajs (1972) presented a useful formula for computing the long-range torque between spiral arms and the disk at large. The derivation uses second-order perturbation theory and assumes that the perturbation slowly grows over a very long time: the time-asymptotic limit. This formula has been widely used to predict the angular momentum transport between spiral arms and stellar bars between disks and dark-matter halos. However, this paper shows that the LBK time-asymptotic limit is not appropriate because the characteristic evolution time for galaxies is too close to the relevant dynamical times. We demonstrate that transients, not present in the time-asymptotic formula, can play a major role in the evolution for realistic astronomical time scales. A generalisation for arbitrary time dependence is presented and illustrated by the bar--halo and satellite--halo interaction. The natural time dependence in bar-driven halo evolution causes quantitative differences in the overall torque and qualitat...

  20. The time-dependent Gutzwiller approximation

    Science.gov (United States)

    Fabrizio, Michele

    2015-03-01

    The time-dependent Gutzwiller Approximation (t-GA) is shown to be capable of tracking the off-equilibrium evolution both of coherent quasiparticles and of incoherent Hubbard bands. The method is used to demonstrate that the sharp dynamical crossover observed by time-dependent DMFT in the quench-dynamics of a half-filled Hubbard model can be identified within the t-GA as a genuine dynamical transition separating two distinct physical phases. This result, strictly variational for lattices of infinite coordination number, is intriguing as it actually questions the occurrence of thermalization. Next, we shall present how t-GA works in a multi-band model for V2O3 that displays a first-order Mott transition. We shall show that a physically accessible excitation pathway is able to collapse the Mott gap down and drive off-equilibrium the insulator into a metastable metal phase. Work supported by the European Union, Seventh Framework Programme, under the project GO FAST, Grant Agreement No. 280555.

  1. The multi-configurational time-dependent Hartree approach revisited

    International Nuclear Information System (INIS)

    The multi-configurational time-dependent Hartree (MCTDH) approach facilitates accurate high-dimensional quantum dynamics simulations. In the approach, the wavefunction is expanded in a direct product of self-adapting time-dependent single-particle functions (SPFs). The equations of motion for the expansion coefficients and the SPFs are obtained via the Dirac-Frenkel variational principle. While this derivation yields well-defined differential equations for the motion of occupied SPFs, singularities in the working equations resulting from unoccupied SPFs have to be removed by a regularization procedure. Here, an alternative derivation of the MCTDH equations of motion is presented. It employs an analysis of the time-dependence of the single-particle density matrices up to second order. While the analysis of the first order terms yields the known equations of motion for the occupied SPFs, the analysis of the second order terms provides new equations which allow one to identify optimal choices for the unoccupied SPFs. The effect of the optimal choice of the unoccupied SPFs on the structure of the MCTDH equations of motion and their regularization is discussed. Generalized equations applicable in the multi-layer MCTDH framework are presented. Finally, the effects resulting from the initial choice of the unoccupied SPFs are illustrated by a simple numerical example

  2. Time-dependent tomographic reconstruction of the solar corona

    Science.gov (United States)

    Vibert, D.; Peillon, C.; Lamy, P.; Frazin, R. A.; Wojak, J.

    2016-10-01

    Solar rotational tomography (SRT) applied to white-light coronal images observed at multiple aspect angles has been the preferred approach for determining the three-dimensional (3D) electron density structure of the solar corona. However, it is seriously hampered by the restrictive assumption that the corona is time-invariant which introduces significant errors in the reconstruction. We first explore several methods to mitigate the temporal variation of the corona by decoupling the "fast-varying" inner corona from the "slow-moving" outer corona using multiple masking (either by juxtaposition or recursive combination) and radial weighting. Weighting with a radial exponential profile provides some improvement over a classical reconstruction but only beyond ≈ 3R⊙. We next consider a full time-dependent tomographic reconstruction involving spatio-temporal regularization and further introduce a co-rotating regularization aimed at preventing concentration of reconstructed density in the plane of the sky. Crucial to testing our procedure and properly tuning the regularization parameters is the introduction of a time-dependent MHD model of the corona based on observed magnetograms to build a time-series of synthetic images of the corona. Our procedure, which successfully reproduces the time-varying model corona, is finally applied to a set of 53 LASCO-C2 pB images roughly evenly spaced in time from 15 to 29 March 2009. Our procedure paves the way to a time-dependent tomographic reconstruction of the coronal electron density to the whole set of LASCO-C2 images presently spanning 20 years.

  3. Time-dependence of the holographic spectral function: Diverse routes to thermalisation

    CERN Document Server

    Banerjee, Souvik; Joshi, Lata Kh; Mukhopadhyay, Ayan; Ramadevi, P

    2016-01-01

    We develop a new method for computing the holographic retarded propagator in generic (non-)equilibrium states using the state/geometry map. We check that our method reproduces the thermal spectral function given by the Son-Starinets prescription. The time-dependence of the spectral function of a relevant scalar operator is studied in a class of non-equilibrium states. The latter are represented by AdS-Vaidya geometries with an arbitrary parameter characterising the timescale for the dual state to transit from an initial thermal equilibrium to another due to a homogeneous quench. For long quench duration, the spectral function indeed follows the thermal form at the instantaneous effective temperature adiabatically, although with a slight initial time delay and a bit premature thermalisation. At shorter quench durations, several new non-adiabatic features appear: (i) time-dependence of the spectral function is seen much before than that in the effective temperature (advanced time-dependence), (ii) a big transfe...

  4. Time-dependent nanomechanics of cartilage.

    Science.gov (United States)

    Han, Lin; Frank, Eliot H; Greene, Jacqueline J; Lee, Hsu-Yi; Hung, Han-Hwa K; Grodzinsky, Alan J; Ortiz, Christine

    2011-04-01

    In this study, atomic force microscopy-based dynamic oscillatory and force-relaxation indentation was employed to quantify the time-dependent nanomechanics of native (untreated) and proteoglycan (PG)-depleted cartilage disks, including indentation modulus E(ind), force-relaxation time constant τ, magnitude of dynamic complex modulus |E(∗)|, phase angle δ between force and indentation depth, storage modulus E', and loss modulus E″. At ∼2 nm dynamic deformation amplitude, |E(∗)| increased significantly with frequency from 0.22 ± 0.02 MPa (1 Hz) to 0.77 ± 0.10 MPa (316 Hz), accompanied by an increase in δ (energy dissipation). At this length scale, the energy dissipation mechanisms were deconvoluted: the dynamic frequency dependence was primarily governed by the fluid-flow-induced poroelasticity, whereas the long-time force relaxation reflected flow-independent viscoelasticity. After PG depletion, the change in the frequency response of |E(∗)| and δ was consistent with an increase in cartilage local hydraulic permeability. Although untreated disks showed only slight dynamic amplitude-dependent behavior, PG-depleted disks showed great amplitude-enhanced energy dissipation, possibly due to additional viscoelastic mechanisms. Hence, in addition to functioning as a primary determinant of cartilage compressive stiffness and hydraulic permeability, the presence of aggrecan minimized the amplitude dependence of |E(∗)| at nanometer-scale deformation. PMID:21463599

  5. Time-dependent correlations in electricity markets

    International Nuclear Information System (INIS)

    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)

  6. Time dependent particle emission from fission products

    Energy Technology Data Exchange (ETDEWEB)

    Holloway, Shannon T [Los Alamos National Laboratory; Kawano, Toshihiko [Los Alamos National Laboratory; Moller, Peter [Los Alamos National Laboratory

    2010-01-01

    Decay heating following nuclear fission is an important factor in the design of nuclear facilities; impacting a variety of aspects ranging from cooling requirements to shielding design. Calculations of decay heat, often assumed to be a simple product of activity and average decay product energy, are complicated by the so called 'pandemonium effect'. Elucidated in the 1970's this complication arises from beta-decays feeding high-energy nuclear levels; redistributing the available energy between betas and gammas. Increased interest in improving the theoretical predictions of decay probabilities has been, in part, motivated by the recent experimental effort utilizing the Total Absorption Gamma-ray Spectrometer (TAGS) to determine individual beta-decay transition probabilities to individual nuclear levels. Accurate predictions of decay heating require a detailed understanding of these transition probabilities, accurate representation of particle decays as well as reliable predictions of temporal inventories from fissioning systems. We will discuss a recent LANL effort to provide a time dependent study of particle emission from fission products through a combination of Quasiparticle Random Phase Approximation (QRPA) predictions of beta-decay probabilities, statistical Hauser-Feshbach techniques to obtain particle and gamma-ray emissions in statistical Hauser-Feshbach and the nuclear inventory code, CINDER.

  7. Magnesium Diboride Superconducting Coils for Adiabatic Demagnetization Refrigerators (ADR's) Project

    Data.gov (United States)

    National Aeronautics and Space Administration — For Adiabatic Demagnetization Refrigerators(ADR's) for space it is desirable to have very light weight, small diameter, high current density superconducting wires...

  8. Time-Dependent Tomographic Reconstruction of the Solar Corona

    CERN Document Server

    Vibert, Didier; Lamy, Philippe; Frazin, Richard A; Wojak, Julien

    2016-01-01

    Solar rotational tomography (SRT) applied to white-light coronal images observed at multiple aspect angles has been the preferred approach for determining the three-dimensional (3D) electron density structure of the solar corona. However, it is seriously hampered by the restrictive assumption that the corona is time-invariant which introduces significant errors in the reconstruction. We first explore several methods to mitigate the temporal variation of the corona by decoupling the "fast-varying" inner corona from the "slow-moving" outer corona using multiple masking (either by juxtaposition or recursive combination) and radial weighting. Weighting with a radial exponential profile provides some improvement over a classical reconstruction but only beyond 3 Rsun. We next consider a full time-dependent tomographic reconstruction involving spatio-temporal regularization and further introduce a co-rotating regularization aimed at preventing concentration of reconstructed density in the plane of the sky. Crucial t...

  9. Time dependence of Hawking radiation entropy

    International Nuclear Information System (INIS)

    If a black hole starts in a pure quantum state and evaporates completely by a unitary process, the von Neumann entropy of the Hawking radiation initially increases and then decreases back to zero when the black hole has disappeared. Here numerical results are given for an approximation to the time dependence of the radiation entropy under an assumption of fast scrambling, for large nonrotating black holes that emit essentially only photons and gravitons. The maximum of the von Neumann entropy then occurs after about 53.81% of the evaporation time, when the black hole has lost about 40.25% of its original Bekenstein-Hawking (BH) entropy (an upper bound for its von Neumann entropy) and then has a BH entropy that equals the entropy in the radiation, which is about 59.75% of the original BH entropy 4πM02, or about 7.509M02 ≈ 6.268 × 1076(M0/Msun)2, using my 1976 calculations that the photon and graviton emission process into empty space gives about 1.4847 times the BH entropy loss of the black hole. Results are also given for black holes in initially impure states. If the black hole starts in a maximally mixed state, the von Neumann entropy of the Hawking radiation increases from zero up to a maximum of about 119.51% of the original BH entropy, or about 15.018M02 ≈ 1.254 × 1077(M0/Msun)2, and then decreases back down to 4πM02 = 1.049 × 1077(M0/Msun)2

  10. Adiabatic theory of ionization of atoms by intense laser pulses

    International Nuclear Information System (INIS)

    As a first step towards the adiabatic theory of ionization of atoms by intense laser pulses, here we consider the simplest one-dimensional zero-range potential model. The asymptotic solution to the time-dependent Schroedinger equation in the adiabatic regime is obtained and the photoelectron spectrum is calculated. The factorization formula for the photoelectron spectrum in the back-rescattering region, first suggested by Morishita et al. [Phys. Rev. Lett. 100, 013903 (2008)] on the basis of ab initio calculations, is derived analytically.

  11. Theoretical study of time-dependent, ultrasound-induced acoustic streaming in microchannels

    DEFF Research Database (Denmark)

    Muller, Peter Barkholt; Bruus, Henrik

    2015-01-01

    Based on first- and second-order perturbation theory, we present a numerical study of the temporal buildup and decay of unsteady acoustic fields and acoustic streaming flows actuated by vibrating walls in the transverse cross-sectional plane of a long straight microchannel under adiabatic...... conditions and assuming temperature-independent material parameters. The unsteady streaming flow is obtained by averaging the time-dependent velocity field over one oscillation period, and as time increases, it is shown to converge towards the well-known steady time-averaged solution calculated...... in the frequency domain. Scaling analysis reveals that the acoustic resonance builds up much faster than the acoustic streaming, implying that the radiation force may dominate over the drag force from streaming even for small particles. However, our numerical time-dependent analysis indicates that pulsed actuation...

  12. A theoretical study of time-dependent, ultrasound-induced acoustic streaming in microchannels

    CERN Document Server

    Muller, Peter Barkholt

    2015-01-01

    Based on first- and second-order perturbation theory, we present a numerical study of the temporal build-up and decay of unsteady acoustic fields and acoustic streaming flows actuated by vibrating walls in the transverse cross-sectional plane of a long straight microchannel under adiabatic conditions and assuming temperature-independent material parameters. The unsteady streaming flow is obtained by averaging the time-dependent velocity field over one oscillation period, and as time increases, it is shown to converge towards the well-known steady time-averaged solution calculated in the frequency domain. Scaling analysis reveals that the acoustic resonance builds up much faster than the acoustic streaming, implying that the radiation force may dominate over the drag force from streaming even for small particles. However, our numerical time-dependent analysis indicates that pulsed actuation does not reduce streaming significantly due to its slow decay. Our analysis also shows that for an acoustic resonance wit...

  13. Non-adiabatic molecular dynamics with complex quantum trajectories. II. The adiabatic representation

    Energy Technology Data Exchange (ETDEWEB)

    Zamstein, Noa; Tannor, David J. [Department of Chemical Physics, Weizmann Institute of Science, Rehovot 76100 (Israel)

    2012-12-14

    We present a complex quantum trajectory method for treating non-adiabatic dynamics. Each trajectory evolves classically on a single electronic surface but with complex position and momentum. The equations of motion are derived directly from the time-dependent Schroedinger equation, and the population exchange arises naturally from amplitude-transfer terms. In this paper the equations of motion are derived in the adiabatic representation to complement our work in the diabatic representation [N. Zamstein and D. J. Tannor, J. Chem. Phys. 137, 22A517 (2012)]. We apply our method to two benchmark models introduced by John Tully [J. Chem. Phys. 93, 1061 (1990)], and get very good agreement with converged quantum-mechanical calculations. Specifically, we show that decoherence (spatial separation of wavepackets on different surfaces) is already contained in the equations of motion and does not require ad hoc augmentation.

  14. Non-adiabatic molecular dynamics with complex quantum trajectories. II. The adiabatic representation

    International Nuclear Information System (INIS)

    We present a complex quantum trajectory method for treating non-adiabatic dynamics. Each trajectory evolves classically on a single electronic surface but with complex position and momentum. The equations of motion are derived directly from the time-dependent Schrödinger equation, and the population exchange arises naturally from amplitude-transfer terms. In this paper the equations of motion are derived in the adiabatic representation to complement our work in the diabatic representation [N. Zamstein and D. J. Tannor, J. Chem. Phys. 137, 22A517 (2012)]. We apply our method to two benchmark models introduced by John Tully [J. Chem. Phys. 93, 1061 (1990)], and get very good agreement with converged quantum-mechanical calculations. Specifically, we show that decoherence (spatial separation of wavepackets on different surfaces) is already contained in the equations of motion and does not require ad hoc augmentation.

  15. Hydrogen bonding and coordination bonding in the electronically excited states of the MOF Cu{sub 2} (L){sub 2} (L=5-(4-pyridyl)tetrazole) CH{sub 2}Cl{sub 2}: A time-dependent density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Sui, Xiao; Mi, Weihong; Ji, Min [State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024 (China); Hao, Ce, E-mail: haoce_dlut@126.com [State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024 (China); Qiu, Jieshan [State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024 (China)

    2013-10-15

    The solvent-dependent luminescent metal-organic framework (MOF), Cu{sub 2}(L){sub 2}·CH{sub 2}Cl{sub 2} (L=5-(4-pyridyl)tetrazole), in the electronically excited states was studied using time-dependent density functional theory (TDDFT) method. Based on the analysis of the frontier molecular orbitals and electronic configuration, it revealed that the emission is attributed to a ligand-to-metal charge transfer (LMCT). Besides, we investigated the behavior of the hydrogen bonding and coordination bonding in the excited state S{sub 1} of Cu{sub 2}(L){sub 2}·CH{sub 2}Cl{sub 2}. The results indicated that the strength of the hydrogen bonding N5⋯H39-C2 between the dichloromethane molecule and the tetrazole ligand was decreased in the S{sub 1} state, while the coordination bond Cu2-N8 was strengthened in the excited state. Moreover, we further demonstrated that the hydrogen bonding weakening and coordination bonding strengthening should be beneficial to the luminescent process of the MOF. Highlights: ► Solvent-dependent luminescent MOF was studied by TDDFT. ► Emission mechanism was a ligand to metal charge transition (LMCT). ► {sup 1}H NMR and binding energies indicate H-bond weakening in excited states. ► The coordination bonds become stronger in the excited states.

  16. Time-dependent response of dissipative electron systems

    International Nuclear Information System (INIS)

    We present a systematic study of the influence of energy and phase relaxation on dynamic polarizability simulations in the linear response regime. The nonperturbative approach is based on explicit electron dynamics using short laser pulses of low intensities. To include environmental effects on the property calculation, we use the time-dependent configuration-interaction method in its reduced density matrix formulation. Both energy dissipation and nonlocal pure dephasing are included. The explicit treatment of time-resolved electron dynamics gives access to the phase shift between the electric field and the induced dipole moment, which can be used to define a useful uncertainty measure for the dynamic polarizability. The nonperturbative treatment is compared to perturbation theory expressions, as applied to a simple model system, the rigid H2 molecule. It is shown that both approaches are equivalent for low field intensities, but the time-dependent treatment provides complementary information on the phase of the induced dipole moment, which allows for the definition of an uncertainty associated with the computation of the dynamic polarizability in the linear response regime.

  17. Solar Magnetic Flux Tube Simulations with Time-Dependent Ionization

    CERN Document Server

    Fawzy, Diaa E; Rammacher, Wolfgang

    2012-01-01

    In the present work we expand the study of time-dependent ionization previously identified to be of pivotal importance for acoustic waves in solar magnetic flux tube simulations. We focus on longitudinal tube waves (LTW) known to be an important heating agent of solar magnetic regions. Our models also consider new results of wave energy generation as well as an updated determination of the mixing length of convection now identified as 1.8 scale heights in the upper solar convective layers. We present 1-D wave simulations for the solar chromosphere by studying tubes of different spreading as function of height aimed at representing tubes in environments of different magnetic filling factors. Multi-level radiative transfer has been applied to correctly represent the total chromospheric emission function. The effects of time-dependent ionization are significant in all models studied. They are most pronounced behind strong shocks and in low density regions, i.e., the middle and high chromosphere. Concerning our m...

  18. Time-dependent corona models - A numerical method

    Science.gov (United States)

    Korevaar, P.; van Leer, B.

    1988-07-01

    A time-dependent numerical method for calculating gas flows is described. The method is implicit and especially suitable for finding stationary flow solutions. Although the method is general in its application to ideal compressible fluids, this paper applies it to a stellar atmosphere, heated to coronal temperatures by dissipation of mechanical energy. The integration scheme is based on conservative upwind spatial differencing. The upwind switching is provided by Van Leer's method of differentiable flux-splitting. It is shown that the code can handle large differences in density: up to 14 orders of magnitude. Special attention is paid to the boundary conditions, which are made completely transparent to disturbances. Besides some test-results, converged solutions for various values of the initial mechanical flux are presented which are in good agreement with previous time-independent calculations.

  19. Time-dependent constrained Hamiltonian systems and Dirac brackets

    Energy Technology Data Exchange (ETDEWEB)

    Leon, Manuel de [Instituto de Matematicas y Fisica Fundamental, Consejo Superior de Investigaciones Cientificas, Madrid (Spain); Marrero, Juan C. [Departamento de Matematica Fundamental, Facultad de Matematicas, Universidad de La Laguna, La Laguna, Tenerife, Canary Islands (Spain); Martin de Diego, David [Departamento de Economia Aplicada Cuantitativa, Facultad de Ciencias Economicas y Empresariales, UNED, Madrid (Spain)

    1996-11-07

    In this paper the canonical Dirac formalism for time-dependent constrained Hamiltonian systems is globalized. A time-dependent Dirac bracket which reduces to the usual one for time-independent systems is introduced. (author)

  20. Time-dependent constrained Hamiltonian systems and Dirac brackets

    International Nuclear Information System (INIS)

    In this paper the canonical Dirac formalism for time-dependent constrained Hamiltonian systems is globalized. A time-dependent Dirac bracket which reduces to the usual one for time-independent systems is introduced. (author)

  1. Feynman-Goldstone diagrams in a time-dependent basis

    Energy Technology Data Exchange (ETDEWEB)

    Baranger, M.; Zahed, I.

    1984-03-01

    A generalization of many-fermion Feynman-Goldstone diagrams is derived based on a time-dependent unperturbed Hamiltonian along with a time-dependent reference state. In lowest order, the time-dependent Hartree-Fock equations follow immediately from the same arguments which lead to static Hartree-Fock when the basis is time independent. Systematic corrections to the time-dependent Hartree-Fock mean-field approximation are obtained through higher order diagrams.

  2. From Classical Nonlinear Integrable Systems to Quantum Shortcuts to Adiabaticity

    Science.gov (United States)

    Okuyama, Manaka; Takahashi, Kazutaka

    2016-08-01

    Using shortcuts to adiabaticity, we solve the time-dependent Schrödinger equation that is reduced to a classical nonlinear integrable equation. For a given time-dependent Hamiltonian, the counterdiabatic term is introduced to prevent nonadiabatic transitions. Using the fact that the equation for the dynamical invariant is equivalent to the Lax equation in nonlinear integrable systems, we obtain the counterdiabatic term exactly. The counterdiabatic term is available when the corresponding Lax pair exists and the solvable systems are classified in a unified and systematic way. Multisoliton potentials obtained from the Korteweg-de Vries equation and isotropic X Y spin chains from the Toda equations are studied in detail.

  3. Nonresonance adiabatic photon trap

    CERN Document Server

    Popov, S S; Burdakov, A V; Ushkova, M Yu

    2016-01-01

    Concept of high efficiency photon storage based on adiabatic confinement between concave mirrors is presented and experimentally investigated. The approach is insensitive to typical for Fabri-Perot cells requirements on quality of accumulated radiation, tolerance of resonator elements and their stability. Experiments have been carried out with the trap, which consists from opposed concave cylindrical mirrors and conjugated with them spherical mirrors. In result, high efficiency for accumulation of radiation with large angular spread and spectrum width has been confirmed. As radiation source a commercial fiber laser has been used.

  4. Painleve V and time-dependent Jacobi polynomials

    Energy Technology Data Exchange (ETDEWEB)

    Basor, Estelle [American Institute of Mathematics, Palo Alto, CA 94306 (United States); Chen Yang [Department of Mathematics, Imperial College London, 180 Queen' s Gates, London SW7 2BZ (United Kingdom); Ehrhardt, Torsten [Department of Mathematics, University of California, Santa Cruz, CA 95064 (United States)], E-mail: ebasor@aimath.org, E-mail: ychen@imperial.ac.uk, E-mail: ehrhardt@math.ucsc.edu

    2010-01-08

    In this paper we study the simplest deformation on a sequence of orthogonal polynomials. This in turn induces a deformation on the moment matrix of the polynomials and associated Hankel determinant. We replace the original (or reference) weight w{sub 0}(x) (supported on R or subsets of R) by w{sub 0}(x) e{sup -tx}. It is a well-known fact that under such a deformation the recurrence coefficients denoted as {alpha}{sub n} and {beta}{sub n} evolve in t according to the Toda equations, giving rise to the time-dependent orthogonal polynomials and time-dependent determinants, using Sogo's terminology. If w{sub 0} is the normal density e{sup -x{sup 2}}, x element of R, or the gamma density x{sup {alpha}} e{sup -x}, x element of R{sub +}, {alpha} > -1, then the initial value problem of the Toda equations can be trivially solved. This is because under elementary scaling and translation the orthogonality relations reduce to the original ones. However, if w{sub 0} is the beta density (1 - x){sup {alpha}}(1 + x){sup {beta}}, x in [ - 1, 1], {alpha}, {beta} > -1, the resulting 'time-dependent' Jacobi polynomials will again satisfy a linear second-order ode, but no longer in the Sturm-Liouville form, which is to be expected. This deformation induces an irregular singular point at infinity in addition to three regular singular points of the hypergeometric equation satisfied by the Jacobi polynomials. We will show that the coefficients of this ode, as well as the Hankel determinant, are intimately related to a particular Painleve V. In particular we show that p{sub 1}(n,t), where p{sub 1}(n,t) is the coefficient of z{sup n-1} of the monic orthogonal polynomials associated with the 'time-dependent' Jacobi weight, satisfies, up to a translation in t, the Jimbo-Miwa {sigma}-form of the same P{sub V}; while a recurrence coefficient {alpha}{sub n}(t) is up to a translation in t and a linear fractional transformation P{sub V}({alpha}{sup 2}/2, - {beta}{sup 2

  5. A time-dependent density functional theory investigation on the nature of the electronic transitions involved in the nonlinear optical response of [Ru(CF3CO2)3T] (T = 4'-(C6H4-p-NBu2)-2,2':6',2''-terpyridine).

    Science.gov (United States)

    De Angelis, Filippo; Fantacci, Simona; Sgamelotti, Antonio; Cariati, Franco; Roberto, Dominique; Tessore, Francesca; Ugo, Renato

    2006-02-14

    We report a theoretical study based on density functional theory (DFT) and time-dependent DFT (TDDFT) calculations on the nature and role of the absorption bands involved in the nonlinear optical response of the complexes [Ru(CF3CO2)3T] (T = T1, T2; T1 = 4'-(C6H4-p-NBu2)-2,2':6',2''-terpyridine, T2 = 4'-(C6H4-p-NMe2)-2,2':6',2''-terpyridine). Geometry optimizations, performed without any symmetry constraints, confirm a twisting of the -C6H4-p-NBu2 moiety with respect to the plane of the chelated terpyridine. Despite this lack of strong pi interaction, TDDFT excited states calculations of the electronic spectrum in solution provide evidence of a relevant role of the NBu2 donor group in the low-energy LMCT band at 911 nm. Calculations also show that the two bands at higher energy (508 and 455 nm) are not attributable only to LMCT and ILCT transitions but to a mixing of ILCT/MLCT and ILCT/pi-pi* transitions, respectively. The 911 nm LMCT band, appearing at lower wavelength of the second harmonic (670 nm) of the EFISH experiment, controls the negative value of the second-order NLO response. This is confirmed by our calculations of the static component beta0(zzz) of the quadratic hyperpolarizability tensor, showing a large positive value. In addition we have found that the increase of the dipole moment upon excitation occurs, in all the characterized transitions, along the dipole moment axis, thus explaining why the EFISH and solvatochromic experimental values of the quadratic hyperpolarizability agree as sign and value. PMID:16437181

  6. Adiabatic quantum simulators

    Directory of Open Access Journals (Sweden)

    J. D. Biamonte

    2011-06-01

    Full Text Available In his famous 1981 talk, Feynman proposed that unlike classical computers, which would presumably experience an exponential slowdown when simulating quantum phenomena, a universal quantum simulator would not. An ideal quantum simulator would be controllable, and built using existing technology. In some cases, moving away from gate-model-based implementations of quantum computing may offer a more feasible solution for particular experimental implementations. Here we consider an adiabatic quantum simulator which simulates the ground state properties of sparse Hamiltonians consisting of one- and two-local interaction terms, using sparse Hamiltonians with at most three-local interactions. Properties of such Hamiltonians can be well approximated with Hamiltonians containing only two-local terms. The register holding the simulated ground state is brought adiabatically into interaction with a probe qubit, followed by a single diabatic gate operation on the probe which then undergoes free evolution until measured. This allows one to recover e.g. the ground state energy of the Hamiltonian being simulated. Given a ground state, this scheme can be used to verify the QMA-complete problem LOCAL HAMILTONIAN, and is therefore likely more powerful than classical computing.

  7. Adiabatic instability in coupled dark energy-dark matter models

    OpenAIRE

    Bean, Rachel; Flanagan, Eanna E.; Trodden, Mark

    2007-01-01

    We consider theories in which there exists a nontrivial coupling between the dark matter sector and the sector responsible for the acceleration of the universe. Such theories can possess an adiabatic regime in which the quintessence field always sits at the minimum of its effective potential, which is set by the local dark matter density. We show that if the coupling strength is much larger than gravitational, then the adiabatic regime is always subject to an instability. The instability, whi...

  8. Adiabatic CMB perturbations in pre-big bang string cosmology

    CERN Document Server

    Enqvist, Kari; Enqvist, Kari; Sloth, Martin S.

    2002-01-01

    We consider the pre-big bang scenario with a massive axion field which starts to dominate energy density when oscillating in an instanton-induced potential and subsequently reheats the universe as it decays into photons, thus creating adiabatic CMB perturbations. We find that the fluctuations in the axion field can give rise to a nearly flat spectrum of adiabatic perturbations with a spectral tilt $\\Delta n$ in the range $-0.1 \\lesssim \\Delta n \\lesssim 0.3$.

  9. Dependence of adiabatic population transfer on pulse profile

    Indian Academy of Sciences (India)

    S Dasgupta; T kushwaha; D Goswami

    2006-06-01

    Control of population transfer by rapid adiabatic passage has been an established technique wherein the exact amplitude profile of the shaped pulse is considered to be insignificant. We study the effect of ultrafast shaped pulses for two-level systems, by density-matrix approach. However, we find that adiabaticity depends simultaneously on pulse profile as well as the frequency modulation under non-resonant conditions.

  10. The dynamic instability of adiabatic blast waves

    Science.gov (United States)

    Ryu, Dongsu; Vishniac, Ethan T.

    1991-01-01

    Adiabatic blastwaves, which have a total energy injected from the center E varies as t(sup q) and propagate through a preshock medium with a density rho(sub E) varies as r(sup -omega) are described by a family of similarity solutions. Previous work has shown that adiabatic blastwaves with increasing or constant postshock entropy behind the shock front are susceptible to an oscillatory instability, caused by the difference between the nature of the forces on the two sides of the dense shell behind the shock front. This instability sets in if the dense postshock layer is sufficiently thin. The stability of adiabatic blastwaves with a decreasing postshock entropy is considered. Such blastwaves, if they are decelerating, always have a region behind the shock front which is subject to convection. Some accelerating blastwaves also have such region, depending on the values of q, omega, and gamma where gamma is the adiabatic index. However, since the shock interface stabilizes dynamically induced perturbations, blastwaves become convectively unstable only if the convective zone is localized around the origin or a contact discontinuity far from the shock front. On the other hand, the contact discontinuity of accelerating blastwaves is subject to a strong Rayleigh-Taylor instability. The frequency spectra of the nonradial, normal modes of adiabatic blastwaves have been calculated. The results have been applied to the shocks propagating through supernovae envelopes. It is shown that the metal/He and He/H interfaces are strongly unstable against the Rayleigh-Taylor instability. This instability will induce mixing in supernovae envelopes. In addition the implications of this work for the evolution of planetary nebulae is discussed.

  11. Geometry of the Adiabatic Theorem

    Science.gov (United States)

    Lobo, Augusto Cesar; Ribeiro, Rafael Antunes; Ribeiro, Clyffe de Assis; Dieguez, Pedro Ruas

    2012-01-01

    We present a simple and pedagogical derivation of the quantum adiabatic theorem for two-level systems (a single qubit) based on geometrical structures of quantum mechanics developed by Anandan and Aharonov, among others. We have chosen to use only the minimum geometric structure needed for the understanding of the adiabatic theorem for this case.…

  12. Large-Strain Time-Temperature Equivalence and Adiabatic Heating of Polyethylene

    Energy Technology Data Exchange (ETDEWEB)

    Furmanski, Jevan [Los Alamos National Laboratory; Brown, Eric [Los Alamos National Laboratory; Cady, Carl M. [Los Alamos National Laboratory

    2012-06-06

    Time-temperature equivalence is a well-known phenomenon in time-dependent material response, where rapid events at a moderate temperature are indistinguishable from some occurring at modest rates but elevated temperatures. However, there is as-yet little elucidation of how well this equivalence holds for substantial plastic strains. In this work, we demonstrate time-temperature equivalence over a large range in a previously studied high-density polyethylene formulation (HDPE). At strain-rates exceeding 0.1/s, adiabatic heating confounds the comparison of nominally isothermal material response, apparently violating time-temperature equivalence. Strain-rate jumps can be employed to access the instantaneous true strain rate without heating. Adiabatic heating effects were isolated by comparing a locus of isothermal instantaneous flow stress measurements from strain-rate jumps up to 1/s with the predicted equivalent states at 0.01/s and 0.001/s in compression. Excellent agreement between the isothermal jump condition locus and the quasi-static tests was observed up to 50% strain, yielding one effective isothermal plastic response for each material for a given time-temperature equivalent state. These results imply that time-temperature equivalence can be effectively used to predict the deformation response of polymers during extreme mechanical events (large strain and high strain-rate) from measurements taken at reduced temperatures and nominal strain-rates in the laboratory.

  13. 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

  14. Time-dependent Displaced and Squeezed Number States

    CERN Document Server

    Kim, S P

    2004-01-01

    We generalize the wave functions of the displaced and squeezed number states, found by Nieto, to a time-dependent harmonic oscillator with variable mass and frequency. These time-dependent displaced and squeezed number states are obtained by first squeezing and then displacing the exact number states and are exact solutions of the Schr\\"{o}dinger equation. Further, these wave functions are the time-dependent squeezed harmonic-oscillator wave functions centered at classical trajectories.

  15. Random Time Dependent Resistance Analysis on Reinforced Concrete Structures

    Institute of Scientific and Technical Information of China (English)

    GUAN Chang-sheng; WU Ling

    2002-01-01

    The analysis method on random time dependence of reinforced concrete material is introduced,the effect mechanism on reinforced concrete are discussed, and the random time dependence resistance of reinforced concrete is studied. Furthermore, the corrosion of steel bar in reinforced concrete structures is analyzed. A practical statistical method of evaluating the random time dependent resistance, which includes material, structural size and calculation influence, is also established. In addition, an example of predicting random time dependent resistance of reinforced concrete structural element is given.

  16. On the Time Dependent Gross Pitaevskii- and Hartree Equation

    CERN Document Server

    Pickl, Peter

    2008-01-01

    We are interested in solutions $\\Psi_t$ of the Schr\\"odinger equation of $N$ interacting bosons under the influence of a time dependent external field, where the range and the coupling constant of the interaction scale with $N$ in such a way, that the interaction energy per particle stays more or less constant. Let $\\mathcal{N}^{\\phi_0}$ be the particle number operator with respect to some $\\phi_0\\in L^2(\\mathbb{R}^3\\to\\mathbb{C})$. Assume that the relative particle number of the initial wave function $N^{-1}$ converges to one as $N\\to\\infty$. We shall show that we can find a $\\phi_t\\in L^2(\\mathbb{R}^3\\to\\mathbb{C})$ such that $\\lim_{N\\to\\infty}N^{-1}=1$ and that $\\phi_t$ is -- dependent of the scaling of the range of the interaction -- solution of the Gross-Pitaevskii or Hartree equation. We shall also show that under additional decay conditions of $\\phi_t$ the limit can be taken uniform in $t<\\infty$ and that convergence of the relative particle number implies convergence of the $k$-particle density mat...

  17. Theoretical description of mixed-field orientation of asymmetric top molecules: a time-dependent study

    CERN Document Server

    Omiste, Juan J

    2016-01-01

    We present a theoretical study of the mixed-field-orientation of asymmetric top molecules in tilted static electric field and non-resonant linearly polarized laser pulse by solving the time-dependent Schr\\"odinger equation. Within this framework, we compute the mixed-field orientation of a state selected molecular beam of benzonitrile (C$_7$H$_5$N) and compare with the experimental observations [J. L. Hansen et al., Phys. Rev. A 83, 023406 (2011)], and with our previous time-independent descriptions [J. J. Omiste et al., Phys. Chem. Chem. Phys. 13, 18815 (2011)]. For an excited rotational state, we investigate the field-dressed dynamics for several field configurations as those used in the mixed-field experiments. The non-adiabatic phenomena and their consequences on the rotational dynamics are analyzed in detail.

  18. Temperature Dependence of Radiative and Nonradiative Rates from Time-Dependent Correlation Function Methods.

    Science.gov (United States)

    Banerjee, Shiladitya; Baiardi, Alberto; Bloino, Julien; Barone, Vincenzo

    2016-02-01

    The temperature dependence of the rate constants in radiative and nonradiative decays from excited electronic states has been studied using a time-dependent correlation function approach in the framework of the adiabatic representation and the harmonic oscillator approximation. The present work analyzes the vibrational aspect of the processes, which gives rise to the temperature dependence, with the inclusion of mode-mixing, as well as of frequency change effects. The temperature dependence of the rate constants shows a contrasting nature, depending on whether the process has been addressed within the Franck-Condon approximation or beyond it. The calculation of the Duschinsky matrix and the shift vector between the normal modes of the two states can be done in Cartesian and/or internal coordinates, depending on the flexibility of the investigated molecule. A new computational code has been developed to calculate the rates of intersystem crossing, internal conversion, and fluorescence for selected molecules as functions of temperature. PMID:26683207

  19. ATO的DFT研究、热力学性质及绝热至爆时间%A Density-Functional Theoretical Investigation, Thermodynamic Properties and Adiabatic Time-to-Explosion of ATO

    Institute of Scientific and Technical Information of China (English)

    胡银; 马海霞; 李军锋; 宋纪蓉; 胡荣祖

    2009-01-01

    用DFT法在B3LYP/6-311G**水平上对作为结构单元的4-氨基-1,2,4-三唑-5-酮(ATO)进行了理论研究,评述了它的布居分析及稳定性.运用Micro-DSCⅢ微热量仪对ATO的比热容进行了测定,拟合得到其比热容与温度的关系式为Cp=1.482 915-6.209 699×10-3T+1.699 017×10-5T2 (J·g-1·K-1) 和298.15 K时标准摩尔热容114.18 J·mol-1·K-1.根据热容与热力学函数关系, 计算得到了ATO以298.15 K为基准在283~353K 温区的焓、熵和吉布斯自由能.根据热容关系式及其热分解参数估算其绝热至爆时间为408.05 s.%The theoretical investigation on 4-amino-1,2,4-triazol-5-one(ATO) as a structure unit was carried out by using density functional theory (DFT) method at the B3LYP/6-311G··level, and the population analysis and the stability was also discussed. The specific heat capacity of ATO was determined with continuous Cp mode of microcalorimeter (Micro-DSC Ⅲ). The relationship between the specific heat capacity of ATO and the thermodynamic temperature Cp=1.482 915-6.209 699×10-3T+1.699 017×10-5T2 (J·g-1·K-1) and the standard molar specific heat capacity of ATO of 114.18 J·mol-1·K-1 in 298.15 K were obtained. According to the relationship between specific heat capacity and thermodynamic functions: enthalpy, entropy, Gibbs free energy of ATO in the range from 283 K to 353 K, relative to the standard temperature 298.15 K, were calculated. Using the relationship between Cp and T and the thermal decomposition parameters, adiabatic time-to-explosion of ATO was also evaluated to be 408.05 s.

  20. Performance analysis of adiabatic engine

    Energy Technology Data Exchange (ETDEWEB)

    Sudhakar, V.

    1984-01-01

    As the development of the adiabatic diesel engine continues with a goal of 65% reduction in net in-cylinder heat transfer over a cooled engine, several uncooled engines with intermediate levels of reduced heat transfer were studied. Some aspects and results of the adiabatic diesel engine cycle simulation are discussed. Performance test data and simulation results are compared for a conventionally cooled and uncooled Cummins NH-450 turbocompound engines. Exhaust emissions were also measured and compared.

  1. Time-dependent shock acceleration of particles. Effect of the time-dependent injection, with application to supernova remnants

    CERN Document Server

    Petruk, Oleh

    2016-01-01

    Three approaches are considered to solve the equation which describes the time-dependent diffusive shock acceleration of test particles at the non-relativistic shocks. At first, the solution of Drury (1983) for the particle distribution function at the shock is generalized to any relation between the acceleration time-scales upstream and downstream and for the time-dependent injection efficiency. Three alternative solutions for the spatial dependence of the distribution function are derived. Then, the two other approaches to solve the time-dependent equation are presented, one of which does not require the Laplace transform. At the end, our more general solution is discussed, with a particular attention to the time-dependent injection in supernova remnants. It is shown that, comparing to the case with the dominant upstream acceleration time-scale, the maximum momentum of accelerated particles shifts toward the smaller momenta with increase of the downstream acceleration time-scale. The time-dependent injectio...

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

    Directory of Open Access Journals (Sweden)

    Yilun Shang

    2013-01-01

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

  3. 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...

  4. 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...

  5. 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....

  6. Time-dependent behavior of positrons in noble gases

    International Nuclear Information System (INIS)

    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 Zeff) 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

  7. Adiabatic Coherence Transfer in Magnetic Resonance of Homonuclear Scalar-Coupled Systems

    Science.gov (United States)

    Kurur, N. D.; Bodenhausen, G.

    By analogy to heteronuclear systems, it is shown that coherence can be transferred adiabatically in the rotating frame between two selected spins I and S belonging to a homonuclear network of scalar-coupled spins. In contrast to cross polarization with constant radiofrequency field amplitudes, the transfer function obtained with adiabatic methods depends in a monotonic, nonoscillatory manner on the duration of the transfer interval. The efficiency of the transfer does not depend on the magnitude of the scalar coupling constant JIS, although it can be affected by relaxation and by couplings JIR and JSR to further spins R. Three methods are investigated: (i) adiabatic demagnetization of spin I in the rotating frame followed by observation of the resulting J-ordered state, (ii) adiabatic demagnetization of spin I in the rotating frame followed by adiabatic remagnetization of spin S, and (iii) adiabatic transfer where spins I and S are subjected simultaneously to time-dependent spin-locking fields. In all three cases, the optimum shape of the time dependence of the radiofrequency field amplitudes is discussed, with the help of a geometric interpretation of cross polarization.

  8. Time-dependent rheological behaviour of bacterial cellulose hydrogel.

    Science.gov (United States)

    Gao, Xing; Shi, Zhijun; Kuśmierczyk, Piotr; Liu, Changqing; Yang, Guang; Sevostianov, Igor; Silberschmidt, Vadim V

    2016-01-01

    This work focuses on time-dependent rheological behaviour of bacterial cellulose (BC) hydrogel. Due to its ideal biocompatibility, BC hydrogel could be employed in biomedical applications. Considering the complexity of loading conditions in human body environment, time-dependent behaviour under relevant conditions should be understood. BC specimens are produced by Gluconacetobacter xylinus ATCC 53582 at static-culture conditions. Time-dependent behaviour of specimens at several stress levels is experimentally determined by uniaxial tensile creep tests. We use fraction-exponential operators to model the rheological behaviour. Such a representation allows combination of good accuracy in analytical description of viscoelastic behaviour of real materials and simplicity in solving boundary value problems. The obtained material parameters allow us to identify time-dependent behaviour of BC hydrogel at high stress level with sufficient accuracy.

  9. Entanglement Entropy for time dependent two dimensional holographic superconductor

    CERN Document Server

    Mazhari, N S; Myrzakulov, Kairat; Myrzakulov, R

    2016-01-01

    We studied entanglement entropy for a time dependent two dimensional holographic superconductor. We showed that the conserved charge of the system plays the role of the critical parameter to have condensation.

  10. 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.

  11. Time-dependent rheological behaviour of bacterial cellulose hydrogel.

    Science.gov (United States)

    Gao, Xing; Shi, Zhijun; Kuśmierczyk, Piotr; Liu, Changqing; Yang, Guang; Sevostianov, Igor; Silberschmidt, Vadim V

    2016-01-01

    This work focuses on time-dependent rheological behaviour of bacterial cellulose (BC) hydrogel. Due to its ideal biocompatibility, BC hydrogel could be employed in biomedical applications. Considering the complexity of loading conditions in human body environment, time-dependent behaviour under relevant conditions should be understood. BC specimens are produced by Gluconacetobacter xylinus ATCC 53582 at static-culture conditions. Time-dependent behaviour of specimens at several stress levels is experimentally determined by uniaxial tensile creep tests. We use fraction-exponential operators to model the rheological behaviour. Such a representation allows combination of good accuracy in analytical description of viscoelastic behaviour of real materials and simplicity in solving boundary value problems. The obtained material parameters allow us to identify time-dependent behaviour of BC hydrogel at high stress level with sufficient accuracy. PMID:26478298

  12. Spike timing-dependent plasticity induces complexity in the brain

    OpenAIRE

    Borges, Rafael R.; Borges, Fernando S.; Lameu, Ewandson L.; Batista, Antonio Marcos; Iarosz, Kelly C.; Caldas, Iberê L.; Antonopoulos, Chris G.; Baptista, Murilo S.

    2016-01-01

    To study neuroplasticity, the capacity of neurons and neural networks to change temporarily or permanently their connections and behavior, we investigate the effects of spike timing-dependent plasticity (STDP) on synchronization in Hodgkin-Huxley neural networks. We consider spike timing-dependent plasticity of excitatory and inhibitory synapses according to the known Hebbian rules for synaptic plasticity. With regard to network architecture, initially the network presents an all-to-all topol...

  13. Unitary relations in time-dependent harmonic oscillators

    OpenAIRE

    Song, Dae-Yup

    1998-01-01

    For a harmonic oscillator with time-dependent (positive) mass and frequency, an unitary operator is shown to transform the quantum states of the system to those of a harmonic oscillator system of unit mass and time-dependent frequency, as well as operators. For a driven harmonic oscillator, it is also shown that, there are unitary transformations which give the driven system from the system of same mass and frequency without driving force. The transformation for a driven oscillator depends on...

  14. Theoretical study of time-dependent, ultrasound-induced acoustic streaming in microchannels.

    Science.gov (United States)

    Muller, Peter Barkholt; Bruus, Henrik

    2015-12-01

    Based on first- and second-order perturbation theory, we present a numerical study of the temporal buildup and decay of unsteady acoustic fields and acoustic streaming flows actuated by vibrating walls in the transverse cross-sectional plane of a long straight microchannel under adiabatic conditions and assuming temperature-independent material parameters. The unsteady streaming flow is obtained by averaging the time-dependent velocity field over one oscillation period, and as time increases, it is shown to converge towards the well-known steady time-averaged solution calculated in the frequency domain. Scaling analysis reveals that the acoustic resonance builds up much faster than the acoustic streaming, implying that the radiation force may dominate over the drag force from streaming even for small particles. However, our numerical time-dependent analysis indicates that pulsed actuation does not reduce streaming significantly due to its slow decay. Our analysis also shows that for an acoustic resonance with a quality factor Q, the amplitude of the oscillating second-order velocity component is Q times larger than the usual second-order steady time-averaged velocity component. Consequently, the well-known criterion v(1)≪c(s) for the validity of the perturbation expansion is replaced by the more restrictive criterion v(1)≪c(s)/Q. Our numerical model is available as supplemental material in the form of comsol model files and matlab scripts.

  15. Theoretical study of time-dependent, ultrasound-induced acoustic streaming in microchannels.

    Science.gov (United States)

    Muller, Peter Barkholt; Bruus, Henrik

    2015-12-01

    Based on first- and second-order perturbation theory, we present a numerical study of the temporal buildup and decay of unsteady acoustic fields and acoustic streaming flows actuated by vibrating walls in the transverse cross-sectional plane of a long straight microchannel under adiabatic conditions and assuming temperature-independent material parameters. The unsteady streaming flow is obtained by averaging the time-dependent velocity field over one oscillation period, and as time increases, it is shown to converge towards the well-known steady time-averaged solution calculated in the frequency domain. Scaling analysis reveals that the acoustic resonance builds up much faster than the acoustic streaming, implying that the radiation force may dominate over the drag force from streaming even for small particles. However, our numerical time-dependent analysis indicates that pulsed actuation does not reduce streaming significantly due to its slow decay. Our analysis also shows that for an acoustic resonance with a quality factor Q, the amplitude of the oscillating second-order velocity component is Q times larger than the usual second-order steady time-averaged velocity component. Consequently, the well-known criterion v(1)≪c(s) for the validity of the perturbation expansion is replaced by the more restrictive criterion v(1)≪c(s)/Q. Our numerical model is available as supplemental material in the form of comsol model files and matlab scripts. PMID:26764815

  16. Adiabatic CMB perturbations in pre-big bang string cosmology

    DEFF Research Database (Denmark)

    Enqvist, Kari; Sloth, Martin Snoager

    2001-01-01

    We consider the pre-big bang scenario with a massive axion field which starts to dominate energy density when oscillating in an instanton-induced potential and subsequently reheats the universe as it decays into photons, thus creating adiabatic CMB perturbations. We find that the fluctuations...

  17. Non-adiabatic study of the Kepler subgiant KIC 6442183

    Directory of Open Access Journals (Sweden)

    Grosjean M.

    2015-01-01

    Full Text Available Thanks to the precision of Kepler observations, [3] were able to measure the linewidth and amplitude of individual modes (including mixed modes in several subgiant power spectra. We perform a forward modelling of a Kepler subgiant based on surface properties and observed frequencies. Non-adiabatic computations including a time- dependent treatment of convection give the lifetimes of radial and non-radial modes. Next, combining the lifetimes and inertias with a stochastic excitation model gives the amplitudes of the modes. We can now directly compare theoretical and observed linewidths and amplitudes of mixed-modes to obtain new constraints on our theoretical models.

  18. Adiabatic theory for the bipolaron

    Energy Technology Data Exchange (ETDEWEB)

    Lakhno, V.D. (Institute of Mathematical Problems of Biology, Russian Academy of Sciences, Pushchino Moscow Region, 142292 (Russian Federation))

    1995-02-01

    A translation-invariant adiabatic theory is constructed for the bipolaron. It is shown that motions in the bipolaron are divided: the relative electron coordinates describe fast electron oscillations in the induced polarization well and the center of mass coordinates represent slow electron movement followed by polarization. Nonlinear differential bipolaron equations are derived which are asymptotically exact in the adiabatic limit. Particlelike solutions of these equations correspond to the bipolaron bound state. The exact solution yields the value of the ion critical parameter [eta]=0.31 for which the bipolaron state is stable, where [eta]=[epsilon][sub [infinity

  19. Jet Methods in Time-Dependent Lagrangian Biomechanics

    CERN Document Server

    Ivancevic, Tijana T

    2009-01-01

    In this paper we propose the time-dependent generalization of an `ordinary' autonomous human biomechanics, in which total mechanical + biochemical energy is not conserved. We introduce a general framework for time-dependent biomechanics in terms of jet manifolds associated to the extended musculo-skeletal configuration manifold, called the configuration bundle. We start with an ordinary configuration manifold of human body motion, given as a set of its all active degrees of freedom (DOF) for a particular movement. This is a Riemannian manifold with a material metric tensor given by the total mass-inertia matrix of the human body segments. This is the base manifold for standard autonomous biomechanics. To make its time-dependent generalization, we need to extend it with a real time axis. By this extension, using techniques from fibre bundles, we defined the biomechanical configuration bundle. On the biomechanical bundle we define vector-fields, differential forms and affine connections, as well as the associat...

  20. Time-dependent CP asymmetries in D and B decays

    CERN Document Server

    Bevan, Adrian

    2011-01-01

    The measurement of time-dependent CP asymmetries in charm decays can provide a unique insight into the flavor changing structure of the Standard Model. We examine a number of different CP eigenstate decays of D mesons and describe a method that can be used to measure time-dependent CP asymmetries at existing and future experiments, with a preliminary assessment, based on statistical considerations, of their various capabilities. Any asymmetry observed in time-dependent analysis of neutral D mesons could signify new physics. We discuss the measurements required to perform direct and indirect tests of the charm unitarity triangle and the relationship between this and the B_d unitarity triangle. We also highlight that current experimental bounds on DeltaGamma(B_d) translate into a significant systematic uncertainty on the measurement of beta from b to c c-bar s decays.

  1. The time-dependent prize-collecting arc routing problem

    DEFF Research Database (Denmark)

    Black, Dan; Eglese, Richard; Wøhlk, Sanne

    2013-01-01

    A new problem is introduced named the Time-Dependent Prize-Collecting Arc Routing Problem (TD-PARP). It is particularly relevant to situations where a transport manager has to choose between a number of full truck load pick-ups and deliveries on a road network where travel times change with the t......A new problem is introduced named the Time-Dependent Prize-Collecting Arc Routing Problem (TD-PARP). It is particularly relevant to situations where a transport manager has to choose between a number of full truck load pick-ups and deliveries on a road network where travel times change...

  2. Exact response functions within the time-dependent Gutzwiller approach

    Science.gov (United States)

    Bünemann, J.; Wasner, S.; Oelsen, E. v.; Seibold, G.

    2015-02-01

    We investigate the applicability of the two existing versions of a time-dependent Gutzwiller approach (TDGA) beyond the frequently used limit of infinite spatial dimensions. To this end, we study the two-particle response functions of a two-site Hubbard model where we can compare the exact results and those derived from the TDGA. It turns out that only the more recently introduced version of the TDGA can be combined with a diagrammatic approach which allows for the evaluation of Gutzwiller wave functions in finite dimensions. For this TDGA method, we derive the time-dependent Lagrangian for general single-band Hubbard models.

  3. Time-Dependent Collective Neutrino Oscillations in Supernovae

    Science.gov (United States)

    Abbar, Sajad; Duan, Huaiyu

    2015-10-01

    Neutrinos can experience self-induced flavor conversion in core-collapse supernovae due to neutrino-neutrino forward scattering. Previously a stationary supernova model, the so called ``neutrino bulb model,'' was used exclusively to study collective neutrino oscillations in the core-collapse supernova. We show that even a small time-dependent perturbation in neutrino fluxes on the surface of the proto-neutron star can lead to fast varying collective oscillations at large radii. This result calls for time-dependent supernova models for the study of collective neutrino oscillations. This work was supported by DOE EPSCoR Grant DE-SC0008142 at UNM.

  4. Time-dependent fracture of early age concrete

    DEFF Research Database (Denmark)

    Østergaard, Lennart; Stang, Henrik; Olesen, John Forbes

    2002-01-01

    .e. the fracture energy or the stress crack opening relationship as defined in the fictitious crack model by Hillerborg. The setup is designed in a way that eliminates self weight loading of the fracture process region and allows for determination of the time-dependent crack mouth opening displacement......An experimental method suitable for the determination of the time-dependent tension softening response of early age concrete is presented. The method is based on the wedge splitting test by Tschegg, which is well known to be suited for the determination of fracture mechanical parameters, i...

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

    International Nuclear Information System (INIS)

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

  6. From Classical Nonlinear Integrable Systems to Quantum Shortcuts to Adiabaticity.

    Science.gov (United States)

    Okuyama, Manaka; Takahashi, Kazutaka

    2016-08-12

    Using shortcuts to adiabaticity, we solve the time-dependent Schrödinger equation that is reduced to a classical nonlinear integrable equation. For a given time-dependent Hamiltonian, the counterdiabatic term is introduced to prevent nonadiabatic transitions. Using the fact that the equation for the dynamical invariant is equivalent to the Lax equation in nonlinear integrable systems, we obtain the counterdiabatic term exactly. The counterdiabatic term is available when the corresponding Lax pair exists and the solvable systems are classified in a unified and systematic way. Multisoliton potentials obtained from the Korteweg-de Vries equation and isotropic XY spin chains from the Toda equations are studied in detail. PMID:27563938

  7. Elementary examples of adiabatic invariance

    Energy Technology Data Exchange (ETDEWEB)

    Crawford, F.S. (Physics Department, University of California, Berkeley, CA (USA) Lawrence Berkeley Laboratory, University of California, Berkeley, CA 94720 (USA))

    1990-04-01

    Simple classical one-dimensional systems subject to adiabatic (gradual) perturbations are examined. The first examples are well known: the adiabatic invariance of the product {ital E}{tau} of energy {ital E} and period {tau} for the simple pendulum and for the simple harmonic oscillator. Next, the adiabatic invariants of the vertical bouncer are found---a ball bouncing elastically from the floor of a rising elevator having slowly varying velocity and acceleration. These examples lead to consideration of adiabatic invariance for one-dimensional systems with potentials of the form {ital V}={ital ax}{sup {ital n}}, with {ital a}={ital a}({ital t}) slowly varying in time. Then, the horizontal bouncer is considered---a mass sliding on a smooth floor, bouncing back and forth between two impenetrable walls, one of which is slowly moving. This example is generalized to a particle in a bound state of a general potential with one slowly moving turning point.'' Finally, circular motion of a charged particle in a magnetic field slowly varying in time under three different configurations is considered: (a) a free particle in a uniform field; (b) a free particle in a nonuniform betatron'' field; and (c) a particle constrained to a circular orbit in a uniform field.

  8. Acceleration in a nonplanar time-dependent billiard.

    Science.gov (United States)

    Raeisi, Sedighe; Eslami, Parvin

    2016-08-01

    We study the dynamical properties of a particle in a nonplanar square billiard. The plane of the billiard has a sinusoidal shape. We consider both the static and time-dependent plane. We study the affect of different parameters that control the geometry of the billiard in this model. We consider variations of different parameters of the model and describe how the particle trajectory is affected by these parameters. We also investigate the dynamical behavior of the system in the static condition using its reduced phase plot and show that the dynamics of the particle inside the billiard may be regular, mixed, or chaotic. Finally, the problem of the particle energy growth is studied in the billiard with the time-dependent plane. We show that when in the static case, the billiard is chaotic, then the particle energy in the time-dependent billiard grows for a small number of collisions, and then it starts to saturate. But when the dynamics of the static case is regular, then the particle average energy in the time-dependent situation stays constant. PMID:27627308

  9. Time dependent solution for acceleration of tau-leaping

    Energy Technology Data Exchange (ETDEWEB)

    Fu, Jin, E-mail: iamfujin@hotmail.com [Department of Computer Science, University of California, Santa Barbara (United States); Wu, Sheng, E-mail: sheng@cs.ucsb.edu [Department of Computer Science, University of California, Santa Barbara (United States); Petzold, Linda R., E-mail: petzold@cs.ucsb.edu [Department of Computer Science, University of California, Santa Barbara (United States)

    2013-02-15

    The tau-leaping method is often effective for speeding up discrete stochastic simulation of chemically reacting systems. However, when fast reactions are involved, the speed-up for this method can be quite limited. One way to address this is to apply a stochastic quasi-steady state assumption. However we must be careful when using this assumption. If the fast subsystem cannot reach a steady distribution fast enough, the quasi-steady-state assumption will propagate error into the simulation. To avoid these errors, we propose to use the time dependent solution rather than the quasi-steady-state. Generally speaking, the time dependent solution is not easy to derive for an arbitrary network. However, for some common motifs we do have time dependent solutions. We derive the time dependent solutions for these motifs, and then show how they can be used with tau-leaping to achieve substantial speed-ups, including for a realistic model of blood coagulation. Although the method is complicated, we have automated it.

  10. Time dependent solution for acceleration of tau-leaping

    Science.gov (United States)

    Fu, Jin; Wu, Sheng; Petzold, Linda R.

    2013-02-01

    The tau-leaping method is often effective for speeding up discrete stochastic simulation of chemically reacting systems. However, when fast reactions are involved, the speed-up for this method can be quite limited. One way to address this is to apply a stochastic quasi-steady state assumption. However we must be careful when using this assumption. If the fast subsystem cannot reach a steady distribution fast enough, the quasi-steady-state assumption will propagate error into the simulation. To avoid these errors, we propose to use the time dependent solution rather than the quasi-steady-state. Generally speaking, the time dependent solution is not easy to derive for an arbitrary network. However, for some common motifs we do have time dependent solutions. We derive the time dependent solutions for these motifs, and then show how they can be used with tau-leaping to achieve substantial speed-ups, including for a realistic model of blood coagulation. Although the method is complicated, we have automated it.

  11. A Time Dependent Version of the Quantum WKB Approximation

    OpenAIRE

    Bracken, Paul

    2006-01-01

    The phenomenon of quantum tunneling is reviewed and an overview of applying approximate methods for studying this effect is given. An approach to a time-dependent formalism is proposed in one dimension and generalized to higher dimensions. Some physical examples involving the resulting wavefunction which is determined are presented.

  12. Separation of Variable Treatment for Solving Time-Dependent Potentials

    Institute of Scientific and Technical Information of China (English)

    QIAN Shang-Wu; GU Zhi-Yu; XIE Guo-Qiang

    2001-01-01

    We use the separation of variable treatment to treat some time-dependent systems, and point out that the condition of separability is the same as the condition of existence of invariant, and the separation of variable treatment is interrelated with the quantum-invariant method and the propagator method. We directly use the separation of potential.

  13. Acceleration in a nonplanar time-dependent billiard

    Science.gov (United States)

    Raeisi, Sedighe; Eslami, Parvin

    2016-08-01

    We study the dynamical properties of a particle in a nonplanar square billiard. The plane of the billiard has a sinusoidal shape. We consider both the static and time-dependent plane. We study the affect of different parameters that control the geometry of the billiard in this model. We consider variations of different parameters of the model and describe how the particle trajectory is affected by these parameters. We also investigate the dynamical behavior of the system in the static condition using its reduced phase plot and show that the dynamics of the particle inside the billiard may be regular, mixed, or chaotic. Finally, the problem of the particle energy growth is studied in the billiard with the time-dependent plane. We show that when in the static case, the billiard is chaotic, then the particle energy in the time-dependent billiard grows for a small number of collisions, and then it starts to saturate. But when the dynamics of the static case is regular, then the particle average energy in the time-dependent situation stays constant.

  14. Dynamic structure evolution of time-dependent network

    Science.gov (United States)

    Zhang, Beibei; Zhou, Yadong; Xu, Xiaoyan; Wang, Dai; Guan, Xiaohong

    2016-08-01

    In this paper, we research the long-voided problem of formulating the time-dependent network structure evolution scheme, it focus not only on finding new emerging vertices in evolving communities and new emerging communities over the specified time range but also formulating the complex network structure evolution schematic. Previous approaches basically applied to community detection on time static networks and thus failed to consider the potentially crucial and useful information latently embedded in the dynamic structure evolution process of time-dependent network. To address these problems and to tackle the network non-scalability dilemma, we propose the dynamic hierarchical method for detecting and revealing structure evolution schematic of the time-dependent network. In practice and specificity, we propose an explicit hierarchical network evolution uncovering algorithm framework originated from and widely expanded from time-dependent and dynamic spectral optimization theory. Our method yields preferable results compared with previous approaches on a vast variety of test network data, including both real on-line networks and computer generated complex networks.

  15. 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…

  16. Effect of loading history on time dependent deformation of rockfill

    OpenAIRE

    Romero Morales, Enrique Edgar; Alonso Pérez de Agreda, Eduardo; Alvarado, Clara; Wacker, F

    2012-01-01

    The paper explores the time-dependent compressibility of coarse crushed quartzitic slate, focusing on the effects of the previous loading history. Large diameter oedometer tests were performed at different relative humidity (or total suctions) and different overconsolidation ratios (OCR). Preliminary results suggested that pre-compressing the rockfill material at increasing OCRs lead to the progressive vanishing of rockfill delayed deformations.

  17. Digital Waveguide Adiabatic Passage Part 1: Theory

    CERN Document Server

    Vaitkus, Jesse A; Greentree, Andrew D

    2016-01-01

    Spatial adiabatic passage represents a new way to design integrated photonic devices. In conventional adiabatic passage designs require smoothly varying waveguide separations. Here we show modelling of adiabatic passage devices where the waveguide separation is varied digitally. Despite digitisation, our designs show robustness against variations in the input wavelength and refractive index contrast of the waveguides relative to the cladding. This approach to spatial adiabatic passage opens new design strategies and hence the potential for new photonics devices.

  18. Asymptotic Analysis of Time-Dependent Neutron Transport Coupled with Isotopic Depletion and Radioactive Decay

    Energy Technology Data Exchange (ETDEWEB)

    Brantley, P S

    2006-09-27

    We describe an asymptotic analysis of the coupled nonlinear system of equations describing time-dependent three-dimensional monoenergetic neutron transport and isotopic depletion and radioactive decay. The classic asymptotic diffusion scaling of Larsen and Keller [1], along with a consistent small scaling of the terms describing the radioactive decay of isotopes, is applied to this coupled nonlinear system of equations in a medium of specified initial isotopic composition. The analysis demonstrates that to leading order the neutron transport equation limits to the standard time-dependent neutron diffusion equation with macroscopic cross sections whose number densities are determined by the standard system of ordinary differential equations, the so-called Bateman equations, describing the temporal evolution of the nuclide number densities.

  19. Role of extrinsic factors in utilizing the giant magnetocaloric effect on materials: Frequency and time dependence

    Science.gov (United States)

    Madireddi, Sesha

    speeds, and the resulting data will be compared to indirect MCE data. The study can help understand the difference between direct and indirect measurement of MCE, as well as time dependence of MCE for FOMT materials.

  20. Time-dependent Hartree-Fock Study of Octupole Vibrations in doubly magic nuclei

    OpenAIRE

    Simenel, C; Buete, J.; Vo-Phuoc, K.

    2016-01-01

    Octupole vibrations are studied in some doubly magic nuclei using the time-dependent Hartree-Fock (TDHF) theory with a Skyrme energy density functional. Through the use of the linear response theory, the energies and transition amplitudes of the low-lying vibrational modes for each of the nuclei were determined. Energies were found to be close to experimental results. However, transition amplitudes, quantified by the deformation parameter $\\beta_3$, are underestimated by TDHF. A comparison wi...

  1. Adiabatic cooling of solar wind electrons

    Science.gov (United States)

    Sandbaek, Ornulf; Leer, Egil

    1992-01-01

    In thermally driven winds emanating from regions in the solar corona with base electron densities of n0 not less than 10 exp 8/cu cm, a substantial fraction of the heat conductive flux from the base is transfered into flow energy by the pressure gradient force. The adiabatic cooling of the electrons causes the electron temperature profile to fall off more rapidly than in heat conduction dominated flows. Alfven waves of solar origin, accelerating the basically thermally driven solar wind, lead to an increased mass flux and enhanced adiabatic cooling. The reduction in electron temperature may be significant also in the subsonic region of the flow and lead to a moderate increase of solar wind mass flux with increasing Alfven wave amplitude. In the solar wind model presented here the Alfven wave energy flux per unit mass is larger than that in models where the temperature in the subsonic flow is not reduced by the wave, and consequently the asymptotic flow speed is higher.

  2. A quantum time-dependent wave-packet study of intersystem crossing effects in the O(3P0, 1, 2) + D2(v = 0, j = 0) reaction

    Science.gov (United States)

    Zhao, Juan

    2013-04-01

    We investigated spin-orbit-induced intersystem crossing effects in the title reaction by the time-dependent wave-packet method combined with an extended split operator scheme. We performed non-adiabatic calculations of the fine-structure-resolved cross section and adiabatic calculations of integral cross section. The calculations are based on the potential energy surfaces of 3A' and the two degenerate 3A'' states [S. Rogers, D. Wang, A. Kuppermann, and S. Walch, J. Phys. Chem. A 104, 2308 (2000)], 10.1021/jp992985g, together with the spin-orbit coupling matrix [B. Maiti and G. C. Schatz, J. Chem. Phys. 119, 12360 (2003)], 10.1063/1.1623481 and singlet 1A' potential energy surface [J. Dobbyn and P. J. Knowles, Faraday Discuss. 110, 247 (1998)]. The results of the O(3P) + D2 are similar to those of the O(3P) + H2 reaction. The product spin state-resolved reaction cross section and the total reaction cross section both show that the adiabatic channel is dominant in all cases, and the non-adiabatic channels have cross sections of several orders of magnitude smaller than the adiabatic channels at high collision energy. Although the cross sections caused by the intersystem crossing effects in the O(3P) + D2 reaction are larger than those in the O(3P) + H2 reaction, the differences in non-adiabaticity between these two reaction systems are quite modest. Based on the results of the O(3P) + H2 reaction, we can predict that the influence of spin-orbit on the total reaction cross sections of the O(3P) + D2 reaction is also insignificant. However, these non-adiabatic effects can be reflected in the presence of some forward-scattering in the angular distribution for the OD product.

  3. Designer switches: Effect of crystal planes on time-dependent electron transport through an interacting quantum dot

    OpenAIRE

    Goker, Ali; Zhu, Zhiyong; Schwingenschlogl, Udo

    2010-01-01

    The time-dependent non-crossing approximation is utilized to determine the effects of the crystal planes of gold contacts on time dependent current through a quantum dot suddenly shifted into the Kondo regime via a gate voltage. For an asymmetrically coupled system, instantaneous conductance exhibits complex fluctuations. We identify the frequencies participating in these fluctuations and they turn out to be proportional to the separation between the sharp features in the density of states an...

  4. Time-dependent magnetohydrodynamic simulations of the inner heliosphere

    Science.gov (United States)

    Merkin, V. G.; Lyon, J. G.; Lario, D.; Arge, C. N.; Henney, C. J.

    2016-04-01

    This paper presents results from a simulation study exploring heliospheric consequences of time-dependent changes at the Sun. We selected a 2 month period in the beginning of year 2008 that was characterized by very low solar activity. The heliosphere in the equatorial region was dominated by two coronal holes whose changing structure created temporal variations distorting the classical steady state picture of the heliosphere. We used the Air Force Data Assimilate Photospheric Flux Transport (ADAPT) model to obtain daily updated photospheric magnetograms and drive the Wang-Sheeley-Arge (WSA) model of the corona. This leads to a formulation of a time-dependent boundary condition for our three-dimensional (3-D) magnetohydrodynamic (MHD) model, LFM-helio, which is the heliospheric adaptation of the Lyon-Fedder-Mobarry MHD simulation code. The time-dependent coronal conditions were propagated throughout the inner heliosphere, and the simulation results were compared with the spacecraft located near 1 astronomical unit (AU) heliocentric distance: Advanced Composition Explorer (ACE), Solar Terrestrial Relations Observatory (STEREO-A and STEREO-B), and the MErcury Surface, Space ENvironment, GEochemistry, and Ranging (MESSENGER) spacecraft that was in cruise phase measuring the heliospheric magnetic field between 0.35 and 0.6 AU. In addition, during the selected interval MESSENGER and ACE aligned radially allowing minimization of the effects of temporal variation at the Sun versus radial evolution of structures. Our simulations show that time-dependent simulationsreproduce the gross-scale structure of the heliosphere with higher fidelity, while on smaller spatial and faster time scales (e.g., 1 day) they provide important insights for interpretation of the data. The simulations suggest that moving boundaries of slow-fast wind transitions at 0.1 AU may result in the formation of inverted magnetic fields near pseudostreamers which is an intrinsically time-dependent process

  5. Transient Particle Energies in Shortcuts to Adiabatic Expansions of Harmonic Traps.

    Science.gov (United States)

    Cui, Yang-Yang; Chen, Xi; Muga, J G

    2016-05-19

    The expansion of a harmonic potential that holds a quantum particle may be realized without any final particle excitation but much faster than adiabatically via "shortcuts to adiabaticity" (STA). While ideally the process time can be reduced to zero, practical limitations and constraints impose minimal finite times for the externally controlled time-dependent frequency protocols. We examine the role of different time-averaged energies (total, kinetic, potential, nonadiabatic) and of the instantaneous power in characterizing or selecting different protocols. Specifically, we prove a virial theorem for STA processes, set minimal energies (or times) for given times (or energies), and discuss their realizability by means of Dirac impulses or otherwise. PMID:26237328

  6. Transient Particle Energies in Shortcuts to Adiabatic Expansions of Harmonic Traps.

    Science.gov (United States)

    Cui, Yang-Yang; Chen, Xi; Muga, J G

    2016-05-19

    The expansion of a harmonic potential that holds a quantum particle may be realized without any final particle excitation but much faster than adiabatically via "shortcuts to adiabaticity" (STA). While ideally the process time can be reduced to zero, practical limitations and constraints impose minimal finite times for the externally controlled time-dependent frequency protocols. We examine the role of different time-averaged energies (total, kinetic, potential, nonadiabatic) and of the instantaneous power in characterizing or selecting different protocols. Specifically, we prove a virial theorem for STA processes, set minimal energies (or times) for given times (or energies), and discuss their realizability by means of Dirac impulses or otherwise.

  7. Semiclassical modelling of finite-pulse effects on non-adiabatic photodynamics via initial condition filtering: The predissociation of NaI as a test case

    Energy Technology Data Exchange (ETDEWEB)

    Martínez-Mesa, Aliezer [Departmento de Física Teórica, Universidad de la Habana, San Lázaro y L, La Habana 10400 (Cuba); Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Strasse 24-25, D-14476 Potsdam-Golm (Germany); Saalfrank, Peter [Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Strasse 24-25, D-14476 Potsdam-Golm (Germany)

    2015-05-21

    Femtosecond-laser pulse driven non-adiabatic spectroscopy and dynamics in molecular and condensed phase systems continue to be a challenge for theoretical modelling. One of the main obstacles is the “curse of dimensionality” encountered in non-adiabatic, exact wavepacket propagation. A possible route towards treating complex molecular systems is via semiclassical surface-hopping schemes, in particular if they account not only for non-adiabatic post-excitation dynamics but also for the initial optical excitation. One such approach, based on initial condition filtering, will be put forward in what follows. As a simple test case which can be compared with exact wavepacket dynamics, we investigate the influence of the different parameters determining the shape of a laser pulse (e.g., its finite width and a possible chirp) on the predissociation dynamics of a NaI molecule, upon photoexcitation of the A(0{sup +}) state. The finite-pulse effects are mapped into the initial conditions for semiclassical surface-hopping simulations. The simulated surface-hopping diabatic populations are in qualitative agreement with the quantum mechanical results, especially concerning the subpicosend photoinduced dynamics, the main deviations being the relative delay of the non-adiabatic transitions in the semiclassical picture. Likewise, these differences in the time-dependent electronic populations calculated via the semiclassical and the quantum methods are found to have a mild influence on the overall probability density distribution. As a result, the branching ratios between the bound and the dissociative reaction channels and the time-evolution of the molecular wavepacket predicted by the semiclassical method agree with those computed using quantum wavepacket propagation. Implications for more challenging molecular systems are given.

  8. Eisenhart lifts and symmetries of time-dependent systems

    CERN Document Server

    Cariglia, M; Gibbons, G W; Horvathy, P A

    2016-01-01

    Certain dissipative systems, such as Caldirola and Kannai's damped simple harmonic oscillator, may be modelled by time-dependent Lagrangian and hence time dependent Hamiltonian systems with $n$ degrees of freedom. In this paper we treat these systems, their projective and conformal symmetries as well as their quantisation from the point of view of the Eisenhart lift to a Bargmann spacetime in $n+2$ dimensions, equipped with its covariantly constant null Killing vector field. Reparametrization of the time variable corresponds to conformal rescalings of the Bargmann metric. We show how the Arnold map lifts to Bargmann spacetime. We contrast the greater generality of the Caldirola-Kannai approach with that of Arnold and Bateman. At the level of quantum mechanics, we are able to show how the relevant Schr\\"odinger equation emerges naturally using the techniques of quantum field theory in curved spacetimes, since a covariantly constant null Killing vector field gives rise to well defined one particle Hilbert space...

  9. Student understanding of time dependence in quantum mechanics

    Science.gov (United States)

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

    2015-12-01

    [This paper is part of the Focused Collection on Upper Division Physics Courses.] 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 the key role of the energy eigenbasis in determining the time dependence of wave functions. Through analysis of student responses to a set of four interrelated tasks, we categorize some of the difficulties that underlie common errors. The conceptual and reasoning difficulties that have been identified are illustrated through student responses to four sets of questions administered at different points in a junior-level course on quantum mechanics. Evidence is also given that the problems persist throughout undergraduate instruction and into the graduate level.

  10. Time-dependent viscoelastic behavior of an LDPE melt

    Institute of Scientific and Technical Information of China (English)

    Shuxin Huang; Chuanjing Lu; Yurun Fan

    2006-01-01

    Two differential constitutive equations,i.e.Giesekus model and Johnson-Segalman model were employed here to predict the time-dependent viscoelastic behavior of an LDPE melt in thixotropy-loop experiments and step shear rate experiment. Multiple relaxation modes were adopted, and the parameters used to describe the nonlinear viscoelasticity in the two models were obtained by fitting the shear-thinning viscosity. The predictions on those transient shear characteristics by the two models are found in qualitative agreement with our previous experiments. Johnson-Segalman model predicts oscillation behavior in the thixotropy-loop and step shear rate experiments, whereas Giesekus model does not. Both models predict higher shear stresses than the experimental data in the case of long time shearing, implying that both models are not able to completely characterize the time-dependent shear stress of the-melt at high shear rate.

  11. Time-dependent delayed signatures from energetic photon interrogations

    International Nuclear Information System (INIS)

    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

  12. Time-Dependent Delayed Signatures from Energetic Photon Interrogations

    International Nuclear Information System (INIS)

    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 the pulsed photonuclear assessment (PPA) 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

  13. 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...... is a review of the empirical relations, which apply only to problems of specific boundary conditions and frequently involve natural time alone. The second part deals with different rheological models used for describing the viscous effects in the field of solid mechanics. The rheological models are typically....... 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...

  14. Generating time dependent conformally coupled Einstein-scalar solutions

    Science.gov (United States)

    Sultana, Joseph

    2015-07-01

    Using the correspondence between a minimally coupled scalar field and an effective stiff perfect fluid with or without a cosmological constant, we present a simple method for generating time dependent Einstein-scalar solutions with a conformally coupled scalar field that has vanishing or non-vanishing potential. This is done by using Bekenstein's transformation on Einstein-scalar solutions with minimally coupled massless scalar fields, and its later generalization by Abreu et al. to massive fields. In particular we obtain two new spherically symmetric time dependent solutions to the coupled system of Einstein's and the conformal scalar field equations, with one of the solutions having a Higgs' type potential for the scalar field, and we study their properties.

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

    International Nuclear Information System (INIS)

    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)

  16. Time-dependent effects of cardiovascular exercise on memory

    DEFF Research Database (Denmark)

    Roig, Marc; Thomas, Richard; Mang, Cameron S;

    2016-01-01

    We present new evidence supporting the hypothesis that the effects of cardiovascular exercise on memory can be regulated in a time-dependent manner. When the exercise stimulus is temporally coupled with specific phases of the memory formation process, a single bout of cardiovascular exercise may...... be sufficient to improve memory. SUMMARY: The timing of exercise in relation to the information to be remembered is critical to maximize the effects of acute cardiovascular exercise on memory....

  17. Quasinormal modes in time-dependent black hole background

    CERN Document Server

    Shao, C G; Abdalla, Elcio; Su, R K; Shao, Cheng-Gang; Wang, Bin; Abdalla, Elcio; Su, Ru-Keng

    2005-01-01

    We have studied the evolution of the massless scalar field propagating in time-dependent charged Vaidya black hole background. A generalized tortoise coordinate transformation were used to study the evolution of the massless scalar field. It is shown that, for the slowest damped quasinormal modes, the approximate formulae in stationary Reissner-Nordstr\\"{o}m black hole turn out to be a reasonable prescription, showing that results from quasinormal mode analysis are rather robust.

  18. Time-dependent crack growth and fracture in concrete

    International Nuclear Information System (INIS)

    The objectives of this thesis are to study time-dependent fracture behaviour in concrete. The thesis consists of an experimental study, costitutive modelling and numerical analysis. The experimental study was undertaken to investigate the influences of time on material properties for the fracture process zone and on crack growth and fracture in plain concrete structures. The experiments include tensile relaxation tests, bending tests on notched beams to determine fracture energy at varying deflection rates, and sustained bending and compact tensile tests. From the tensile relaxation tests, the envelope of the σ-w relation does not seem to be influenced by holding periods, though some local detrimental effect does occur. Fracture energy seems to decrease as rates become slower. In the sustained loading tests, deformation (deflection or CMOD) growth curves display three stages, as usually observed in a creep rupture test. The secondary stage dominates the whole failure lifetime, and the secondary deformation rate appears to have good correlation with the failure lifetime. A crack model for time-dependent fracture is proposed, by applying the idea of the Fictitious Crack Model. In this model, a modified Maxwell model is introduced for the fracture process zone incorporated with the static σ-w curve as a failure criterion, based on the observation of the tensile relaxation tests. The time-dependent σ-w curve is expressed in an incremental law. The proposed model has been implemented in a finite element program and applied to simulating sustained flexural and compact tensile tests. Numerical analysis includes simulations of crack growth, load-CMOD curves, stress-failure lifetime curves, size effects on failure life etc. The numerical results indicate that the model seems to be able to properly predict the main features of time-dependent fracture behaviour in concrete, as compared with the experimental results. 97 refs

  19. Effects of Age on Time-Dependent Cognitive Change

    OpenAIRE

    Salthouse, Timothy A.

    2011-01-01

    Interpretation of cognitive change has been complicated because different influences on change are not easily distinguished. In this study, longitudinal cognitive change was decomposed into a component related to the length of the interval between test occasions (i.e., time-dependent change) and a component unrelated to the test-retest interval (i.e., time-independent change). Influences of age on the two hypothesized components were investigated in a sample of more than 1,500 adults for whom...

  20. Relating Time-Dependent Acceleration and Height Using an Elevator

    Science.gov (United States)

    Kinser, Jason M.

    2015-01-01

    A simple experiment in relating a time-dependent linear acceleration function to height is explored through the use of a smartphone and an elevator. Given acceleration as a function of time, a(t), the velocity function and position functions are determined through integration as in v(t)=? a(t) dt (1) and x(t)=? v(t) dt. Mobile devices such as…

  1. Making Cold Molecules by Time-dependent Feshbach Resonances

    OpenAIRE

    Julienne, P. S.; Tiesinga, E.; Koehler, T.

    2003-01-01

    Pairs of trapped atoms can be associated to make a diatomic molecule using a time dependent magnetic field to ramp the energy of a scattering resonance state from above to below the scattering threshold. A relatively simple model, parameterized in terms of the background scattering length and resonance width and magnetic moment, can be used to predict conversion probabilities from atoms to molecules. The model and its Landau-Zener interpretation are described and illustrated by specific calcu...

  2. Time-dependent HF approach to SHE dynamics

    Science.gov (United States)

    Umar, A. S.; Oberacker, V. E.

    2015-12-01

    We employ the time-dependent Hartree-Fock (TDHF) method to study various aspects of the reactions utilized in searches for superheavy elements. These include capture cross-sections, quasifission, prediction of PCN, and other interesting dynamical quantities. We show that the microscopic TDHF approach provides an important tool to shed some light on the nuclear dynamics leading to the formation of superheavy elements.

  3. Schwinger pair creation in constant and time-dependent fields

    International Nuclear Information System (INIS)

    The effect of pair creation from the vacuum in a strong electric field, predicted by Schwinger in 1951, may conceivably be confirmed experimentally with some of the ultrastrong lasers presently under construction. However, it is not easy to calculate the effect for realistic laser fields. We will shortly review here the intermediate case of a purely time-dependent but otherwise generic electric field, which is still relatively amenable to calculation.

  4. ARTICLES: Time-Dependent Stokes Shift from Solvent Dielectric Relaxation

    Science.gov (United States)

    Xu, Jing; Wang, Quan-de; Zhu, Quan; Fu, Ke-xiang; He, Fu-cheng; Li, Xiang-yuan

    2010-06-01

    The Stokes shift response function, which is related to the time dependent solvation energy, is calculated with the dielectric response function and a novel expression of nonequilibrium solvation energy. In the derivation, relationship between the polarization and the dielectric response function is used. With the dipole-in-a-sphere model applied to the system coumarin 343 and water as the solvent, encouraging agreement with the experimental data from Jimenez et al. is obtained [Nature 369, 471 (1994)].

  5. Time-dependent induced potentials in convoy electron emission

    Science.gov (United States)

    Acuña, G. P.; Miraglia, J. E.

    2006-11-01

    We study the time-dependent induced potentials at the convoy electron position due to the self-interaction with a metal surface and to the shock wave created by the positive hole (vacancy) left. The time evolution of these potentials are calculated using the linear response theory. Results obtained are fitted with simple functions. We find that those two potentials nearly cancel each other in the first ten atomic units of time.

  6. Supersymmetric intersecting branes in time-dependent backgrounds

    International Nuclear Information System (INIS)

    We construct a family of supersymmetric solutions in time-dependent backgrounds in supergravity theories. One class of the solutions are intersecting brane solutions and another class are brane solutions in pp-wave backgrounds, and their intersection rules are also given. The relation to existing literature is also discussed. An example of D1-D5 with linear null dilaton together with its possible dual theory is briefly discussed

  7. Unique Measure for Time-Dependent Random Dynamical Systems

    OpenAIRE

    Varner, Gregory

    2016-01-01

    This paper proves the uniqueness of measure for the two-dimensional Navier-Stokes equations under a random kick-force and a time-dependent deterministic force. By extending a result for uniqueness of measure for time-homogeneous Markov processes to the time-inhomogeneous case, it is shown that the measures are exponentially mixing for the 2D Navier-Stokes equations on the sphere.

  8. Eisenhart lifts and symmetries of time-dependent systems

    Science.gov (United States)

    Cariglia, M.; Duval, C.; Gibbons, G. W.; Horváthy, P. A.

    2016-10-01

    Certain dissipative systems, such as Caldirola and Kannai's damped simple harmonic oscillator, may be modelled by time-dependent Lagrangian and hence time dependent Hamiltonian systems with n degrees of freedom. In this paper we treat these systems, their projective and conformal symmetries as well as their quantisation from the point of view of the Eisenhart lift to a Bargmann spacetime in n + 2 dimensions, equipped with its covariantly constant null Killing vector field. Reparametrisation of the time variable corresponds to conformal rescalings of the Bargmann metric. We show how the Arnold map lifts to Bargmann spacetime. We contrast the greater generality of the Caldirola-Kannai approach with that of Arnold and Bateman. At the level of quantum mechanics, we are able to show how the relevant Schrödinger equation emerges naturally using the techniques of quantum field theory in curved spacetimes, since a covariantly constant null Killing vector field gives rise to well defined one particle Hilbert space. Time-dependent Lagrangians arise naturally also in cosmology and give rise to the phenomenon of Hubble friction. We provide an account of this for Friedmann-Lemaître and Bianchi cosmologies and how it fits in with our previous discussion in the non-relativistic limit.

  9. Time-dependent fatigue--phenomenology and life prediction

    International Nuclear Information System (INIS)

    The time-dependent fatigue behavior of materials used or considered for use in present and advanced systems for power generation is outlined. A picture is first presented to show how basic mechanisms and phenomenological information relate to the performance of the component under consideration through the so-called local strain approach. By this means life prediction criteria and design rules can be formulated utilizing laboratory test information which is directly translated to predicting the performance of a component. The body of phenomenological information relative to time-dependent fatigue is reviewed. Included are effects of strain range, strain rate and frequency, environment and wave shape, all of which are shown to be important in developing both an understanding and design base for time dependent fatigue. Using this information, some of the current methods being considered for the life prediction of components are reviewed. These include the current ASME code case, frequency-modified fatigue equations, strain range partitioning, the damage function method, frequency separation and damage rate equations. From this review, it is hoped that a better perspective on future directions for basic material science at high temperature can be achieved

  10. Time-dependent dynamic behavior of light diffraction in ferrofluid

    Science.gov (United States)

    Chung, Min-Feng; Chou, S. E.; Fu, Chao-Ming

    2012-04-01

    The time-dependent dynamic behavior of diffraction patterns induced by external magnetic field in a suspension of nano-sized magnetic particles (Fe3O4) in a water-based magnetic fluid was investigated. It was observed that the diffraction pattern changed with time as the magnetic field was applied. In the absence of applied magnetic field, there was no diffraction pattern in the screen. When the magnetic field was applied, the transmitted light was perpendicular to the magnetic field, and the diffraction pattern was unstable. There were many small lines and points moving with time. After one minute, the diffraction pattern turned stable, and the small lines became longer. This time-dependent behavior helps us to understand the evolution of the forming chains of magnetic nanoparticles. Moreover, we have measured the other diffraction pattern, the transmitted light propagating parallel to the applied field. These time-dependent diffraction patterns give a new point to understand the dynamic three-dimensional structure of magnetic fluid under a dc magnetic field.

  11. Neutrino flavor instabilities in a time-dependent supernova model

    Directory of Open Access Journals (Sweden)

    Sajad Abbar

    2015-12-01

    Full Text Available A dense neutrino medium such as that inside a core-collapse supernova can experience collective flavor conversion or oscillations because of the neutral-current weak interaction among the neutrinos. This phenomenon has been studied in a restricted, stationary supernova model which possesses the (spatial spherical symmetry about the center of the supernova and the (directional axial symmetry around the radial direction. Recently it has been shown that these spatial and directional symmetries can be broken spontaneously by collective neutrino oscillations. In this letter we analyze the neutrino flavor instabilities in a time-dependent supernova model. Our results show that collective neutrino oscillations start at approximately the same radius in both the stationary and time-dependent supernova models unless there exist very rapid variations in local physical conditions on timescales of a few microseconds or shorter. Our results also suggest that collective neutrino oscillations can vary rapidly with time in the regimes where they do occur which need to be studied in time-dependent supernova models.

  12. Shoulder pain and time dependent structure in wheelchair propulsion variability.

    Science.gov (United States)

    Jayaraman, Chandrasekaran; Moon, Yaejin; Sosnoff, Jacob J

    2016-07-01

    Manual wheelchair propulsion places considerable repetitive mechanical strain on the upper limbs leading to shoulder injury and pain. While recent research indicates that the amount of variability in wheelchair propulsion and shoulder pain may be related. There has been minimal inquiry into the fluctuation over time (i.e. time-dependent structure) in wheelchair propulsion variability. Consequently the purpose of this investigation was to examine if the time-dependent structure in the wheelchair propulsion parameters are related to shoulder pain. 27 experienced wheelchair users manually propelled their own wheelchair fitted with a SMARTWheel on a roller at 1.1m/s for 3min. Time-dependent structure of cycle-to-cycle fluctuations in contact angle and inter push time interval was quantified using sample entropy (SampEn) and compared between the groups with/without shoulder pain using non-parametric statistics. Overall findings were, (1) variability observed in contact angle fluctuations during manual wheelchair propulsion is structured (Z=3.15;pshoulder pain exhibited higher SampEn magnitude for contact angle during wheelchair propulsion than those without pain (χ(2)(1)=6.12;pshoulder pain (rs (WUSPI) =0.41;rs (VAS)=0.56;pshoulder pain. PMID:27134151

  13. Generalization of the analytical solution of neutron point kinetics equations with time-dependent external source

    Science.gov (United States)

    Seidi, M.; Behnia, S.; Khodabakhsh, R.

    2014-09-01

    Point reactor kinetics equations with one group of delayed neutrons in the presence of the time-dependent external neutron source are solved analytically during the start-up of a nuclear reactor. Our model incorporates the random nature of the source and linear reactivity variation. We establish a general relationship between the expectation values of source intensity and the expectation values of neutron density of the sub-critical reactor by ignoring the term of the second derivative for neutron density in neutron point kinetics equations. The results of the analytical solution are in good agreement with the results obtained with numerical solution.

  14. One-dimensional multiple-well oscillators: A time-dependent quantum mechanical approach

    Indian Academy of Sciences (India)

    Neetu Gupta; Amlan K Roy; B M Deb

    2002-10-01

    Time-dependent Schrödinger equation (TDSE) is solved numerically to calculate the ground- and first three excited-state energies, expectation values $\\langle x^{2j}\\rangle$, $j=1,2,\\ldots,6$ and probability densities of quantum mechanical multiple-well oscillators. An imaginary-time evolution technique, coupled with the minimization of energy expectation value to reach a global minimum, subject to orthogonality constraint (for excited states) has been employed. Pseudodegeneracy in symmetric, deep multiple-well potentials, probability densities and the effect of an asymmetry parameter on pseudodegeneracy are discussed.

  15. Phenomenon of transformed adiabatic shear band surrounded by deformed adiabatic shear band of ductile metal

    Institute of Scientific and Technical Information of China (English)

    WANG Xue-bin

    2008-01-01

    The coexistent phenomenon of deformed and transformed adiabatic shear bands(ASBs) of ductile metal was analyzed using the JOHNSON-COOK model and gradient-dependent plasticity(GDP). The effects of melting point, density, heat capacity and work to heat conversion factor were investigated. Higher work to heat conversion factor, lower density, lower heat capacity and higher melting point lead to wider transformed ASB and higher local plastic shear deformation between deformed and transformed ASBs. Higher work to heat conversion factor, lower density, lower heat capacity and lower melting point cause higher local plastic shear deformation in the deformed ASB. Three reasons for the scatter in experimental data on the ASB width were pointed out and the advantages of the work were discussed. If the transformed ASB width is used to back-calculate the internal length parameter in the GDP, undoubtedly, the parameter will be extremely underestimated.

  16. Neutron Moderation Studied by the Time-Dependent Reaction Rate Method

    International Nuclear Information System (INIS)

    Time dependent neutron spectra have been studied in water, ice and heavy water, using the 5.5-MeV Van de Graaff accelerator at Studsvik as a pulsed neutron source. The change of the spectrum with time,after the injection of the neutrons in the moderator, has been followed by the detection and time analysis of prompt gamma rays which come from the reaction between the flux and the neutron - capturing, spectrum indicators (with known capture cross-section) which have been distributed in small quantities in the moderator. Earlier measurements on the thermalization in water have been extended to the slowing-down region by the use of indium as a spectrum indicator and by measuring with a time resolution of 0.05 μs. The results are in good agreement with the theory for the slowing-down caused by collisions with free protons. The space-dependence near the source of the time-dependent neutron density has been compared with recent theoretical work. In ice the thermalization time constant has been measured. The value obtained, 5 μs, deviates only slightly from the earlier value obtained for water, after correction for the density difference. This implies only a small difference in the integral parameters of the scattering law for the two states of water. Time-dependent reaction rate curves have also been measured for heavy water, using a volume of 900 l and indium,cadmium and gadolinium as indicators. Von Dardel's trial function for the time-dependent density during slowing down has been verified. The thermalization proceeds with a time constant of 33 μs and has been completed after 200 μs. (author)

  17. Characterization of time-dependent component reliability and availability effects due to aging

    Science.gov (United States)

    Hilsmeier, Todd Andrew

    The time-dependent effects of reliability and unavailability that occur due to the component first failure density and due to the maintenance policy are important since: (i) they may substantially deviate from static or average values, (ii) when these time-dependent effects are incorporated into a system, deviations can superimpose creating even greater deviations from static. Characterization of component reliability and unavailability effects due to aging is important for all engineering systems and has not been investigated. A general surveillance/repair policy including its constraints and limitations is defined. Potential dynamic variables under this surveillance/repair policy are identified, and a methodology for determining the most useful of these dynamic variables under this surveillance/repair policy are also developed. Under periodic surveillance and perfect detection/repair, expressions for time-dependent unavailability, failure frequency, and renewal frequency are developed from the general methodology. Under periodic surveillance, time-dependent failure frequency, w(t), unavailability, q(t), and probability of failure within test interval, Wsb{n}(T), are determined for Weibull and linear failure rates with aging threshold time, and normal failure density. These failure densities model component aging in nuclear power plants. The time-dependent variables are plotted and some important features that describe their time-dependent behavior (characteristics) are defined and determined directly from the plots. Using these characteristics, criteria are established to demonstrate the significance of dynamic modeling under periodic surveillance. It is observed that w(t) and q(t) may oscillate to values exceeding 5 times the static values during plant life. Also, dynamic periods may be on the order of years; therefore, dynamic modeling of q(t) and w(t) under periodic surveillance may be necessary. Under periodic surveillance, a simple non-recursive expression

  18. Progress Report on Alloy 617 Time Dependent Allowables

    Energy Technology Data Exchange (ETDEWEB)

    Wright, Julie Knibloe [Idaho National Lab. (INL), Idaho Falls, ID (United States)

    2015-06-01

    Time dependent allowable stresses are required in the ASME Boiler and Pressure Vessel Code for design of components in the temperature range where time dependent deformation (i.e., creep) is expected to become significant. There are time dependent allowable stresses in Section IID of the Code for use in the non-nuclear construction codes, however, there are additional criteria that must be considered in developing time dependent allowables for nuclear components. These criteria are specified in Section III NH. St is defined as the lesser of three quantities: 100% of the average stress required to obtain a total (elastic, plastic, primary and secondary creep) strain of 1%; 67% of the minimum stress to cause rupture; and 80% of the minimum stress to cause the initiation of tertiary creep. The values are reported for a range of temperatures and for time increments up to 100,000 hours. These values are determined from uniaxial creep tests, which involve the elevated temperature application of a constant load which is relatively small, resulting in deformation over a long time period prior to rupture. The stress which is the minimum resulting from these criteria is the time dependent allowable stress St. In this report data from a large number of creep and creep-rupture tests on Alloy 617 are analyzed using the ASME Section III NH criteria. Data which are used in the analysis are from the ongoing DOE sponsored high temperature materials program, form Korea Atomic Energy Institute through the Generation IV VHTR Materials Program and historical data from previous HTR research and vendor data generated in developing the alloy. It is found that the tertiary creep criterion determines St at highest temperatures, while the stress to cause 1% total strain controls at low temperatures. The ASME Section III Working Group on Allowable Stress Criteria has recommended that the uncertainties associated with determining the onset of tertiary creep and the lack of significant

  19. Time-Dependent Synchrotron and Compton Spectra from Jets of Microquasars

    CERN Document Server

    Gupta, S; Dermer, C D; Boettcher, Markus; Dermer, Charles D.; Gupta, Swati

    2006-01-01

    Jet models for the high-energy emission of Galactic X-ray binary sources have regained significant interest with detailed spectral and timing studies of the X-ray emission from microquasars, the recent detection by the HESS collaboration of very-high-energy gamma-rays from the microquasar LS~5039, and the earlier suggestion of jet models for ultraluminous X-ray sources observed in many nearby galaxies. Here we study the synchrotron and Compton signatures of time-dependent electron injection and acceleration, adiabatic and radiative cooling, and different jet geometries in the jets of Galactic microquasars. Synchrotron, synchrotron-self-Compton, and external-Compton radiation processes with soft photons provided by the companion star and the accretion disk are treated. An analytical solution is presented to the electron kinetic equation for general power-law geometries of the jets for Compton scattering in the Thomson regime. We pay particular attention to predictions concerning the rapid flux and spectral var...

  20. Density-Matrix Propagation Driven by Semiclassical Correlation

    CERN Document Server

    Elliott, Peter

    2016-01-01

    Methods based on propagation of the one-body reduced density-matrix hold much promise for the simulation of correlated many-electron dynamics far from equilibrium, but difficulties with finding good approximations for the interaction term in its equation of motion have so far impeded their application. These difficulties include the violation of fundamental physical principles such as energy conservation, positivity conditions on the density, or unchanging natural orbital occupation numbers. We review some of the recent efforts to confront these problems, and explore a semiclassical approximation for electron correlation coupled to time-dependent Hartree-Fock propagation. We find that this approach captures changing occupation numbers, and excitations to doubly-excited states, improving over TDHF and adiabatic approximations in density-matrix propagation. However, it does not guarantee $N$-representability of the density-matrix, consequently resulting sometimes in violation of positivity conditions, even thou...

  1. Invalidity of the quantitative adiabatic condition and general conditions for adiabatic approximations

    Science.gov (United States)

    Li, Dafa

    2016-05-01

    The adiabatic theorem was proposed about 90 years ago and has played an important role in quantum physics. The quantitative adiabatic condition constructed from eigenstates and eigenvalues of a Hamiltonian is a traditional tool to estimate adiabaticity and has proven to be the necessary and sufficient condition for adiabaticity. However, recently the condition has become a controversial subject. In this paper, we list some expressions to estimate the validity of the adiabatic approximation. We show that the quantitative adiabatic condition is invalid for the adiabatic approximation via the Euclidean distance between the adiabatic state and the evolution state. Furthermore, we deduce general necessary and sufficient conditions for the validity of the adiabatic approximation by different definitions.

  2. A time-dependent formulation of multi-reference perturbation theory

    CERN Document Server

    Sokolov, Alexander Yu

    2016-01-01

    We discuss the time-dependent formulation of perturbation theory in the context of the interacting zeroth-order Hamiltonians that appear in multi-reference situations. As an example, we present a time-dependent formulation and implementation of second-order n-electron valence perturbation theory. The resulting t-NEVPT2 method yields the fully uncontracted n-electron valence perturbation wavefunction and energy, but has a lower computational scaling than the usual contracted variants, and also avoids the construction of high-order density matrices and the diagonalization of metrics. We present results of t-NEVPT2 for the water, nitrogen, carbon, and chromium molecules, and outline directions for the future.

  3. Characterizing time-dependent mechanics in metallic MEMS

    Directory of Open Access Journals (Sweden)

    Geers M.G.D.

    2010-06-01

    Full Text Available Experiments for characterization of time-dependent material properties in free-standing metallic microelectromechanical system (MEMS pose challenges: e.g. fabrication and handling (sub-μm sized specimens, control and measurement of sub-μN loads and sub-μm displacements over long periods and various temperatures [1]. A variety of experimental setups have been reported each having their pros and cons. One example is a micro-tensile tester with an ingenious electro-static specimen gripping system [2] aiding simple specimen design giving good results at μN and sub-μm levels, but without in-situ full-field observations. Other progressive examples assimilate the specimen, MEMS actuators and load cells on a single chip [3,4] yielding significant results at nN and nm levels with in-situ TEM/SEM observability, though not without complications: complex load actuator/sensor calibration per chip, measures to reduce fabrication failure and unfeasible cofabrication on wafers with commercial metallic MEMS. This work aims to overcome these drawbacks by developing experimental methods with high sensitivity, precision and in-situ full-field observation capabilities. Moreover, these should be applicable to simple free-standing metallic MEMS that can be co-fabricated with commercial devices. These methods will then serve in systematic studies into size-effects in time-dependent material properties. First a numeric-experimental method is developed. It characterizes bending deformation of onwafer μm-sized aluminum cantilevers. A specially designed micro-clamp is used to mechanically apply a constant precise deflection of the beam (zres <50 nm for a prolonged period, see fig. 1. After this period, the deflection by the micro-clamp is removed. Full-field height maps with the ensuing deformation are measured over time with confocal optical profilometry (COP. This yields the tip deflection as function of time with ~3 nm precision, see fig.2. To extract material

  4. Time-dependent radiation dose estimations during interplanetary space flights

    Science.gov (United States)

    Dobynde, M. I.; Shprits, Y.; Drozdov, A.

    2015-12-01

    Time-dependent radiation dose estimations during interplanetary space flights 1,2Dobynde M.I., 2,3Drozdov A.Y., 2,4Shprits Y.Y.1Skolkovo institute of science and technology, Moscow, Russia 2University of California Los Angeles, Los Angeles, USA 3Lomonosov Moscow State University Skobeltsyn Institute of Nuclear Physics, Moscow, Russia4Massachusetts Institute of Technology, Cambridge, USASpace radiation is the main restriction for long-term interplanetary space missions. It induces degradation of external components and propagates inside providing damage to internal environment. Space radiation particles and induced secondary particle showers can lead to variety of damage to astronauts in short- and long- term perspective. Contribution of two main sources of space radiation- Sun and out-of-heliosphere space varies in time in opposite phase due to the solar activity state. Currently the only habituated mission is the international interplanetary station that flights on the low Earth orbit. Besides station shell astronauts are protected with the Earth magnetosphere- a natural shield that prevents significant damage for all humanity. Current progress in space exploration tends to lead humanity out of magnetosphere bounds. With the current study we make estimations of spacecraft parameters and astronauts damage for long-term interplanetary flights. Applying time dependent model of GCR spectra and data on SEP spectra we show the time dependence of the radiation in a human phantom inside the shielding capsule. We pay attention to the shielding capsule design, looking for an optimal geometry parameters and materials. Different types of particles affect differently on the human providing more or less harm to the tissues. Incident particles provide a large amount of secondary particles while propagating through the shielding capsule. We make an attempt to find an optimal combination of shielding capsule parameters, namely material and thickness, that will effectively decrease

  5. Time-Dependent Neutron and Photon Dose-Field Analysis

    Energy Technology Data Exchange (ETDEWEB)

    Wooten, Hasani Omar [Georgia Inst. of Technology, Atlanta, GA (United States)

    2005-08-01

    A unique tool is developed that allows the user to model physical representations of complicated glovebox facilities in two dimensions and determine neutral-particle flux and ambient dose-equivalent fields throughout that geometry. The Pandemonium code, originally designed to determine flux and dose-rates only, is improved to include realistic glovebox geometries, time-dependent source and detector positions, time-dependent shielding thickness calculations, time-integrated doses, a representative criticality accident scenario based on time-dependent reactor kinetics, and more rigorous photon treatment. A primary benefit of this work has been an extensive analysis and improvement of the photon model that is not limited to the application described in this thesis. The photon model has been extended in energy range to 10 MeV to include photons from fission and new photon buildup factors have been included that account for the effects of photon buildup at slant-path thicknesses as a function of angle, where the mean free path thickness has been preserved. The overall system of codes is user-friendly and it is directly applicable to facilities such as the plutonium facility at Los Alamos National Laboratory, where high-intensity neutron and photon emitters are regularly used. The codes may be used to determine a priori doses for given work scenarios in an effort to supply dose information to process models which will in turn assist decision makers on ensuring as low as reasonably achievable (ALARA) compliance. In addition, coupling the computational results of these tools with the process model visualization tools will help to increase worker safety and radiological safety awareness.

  6. 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...... be easily extended to the ranking of the first K shortest paths. Our method exploits the solution of the time-adaptive routing problem as a relaxation of the a priori problem. Computational results are presented showing that, under realistic distributions of travel times and costs, our solution methods...

  7. Time-dependent, lattice approach to atomic collisions

    Energy Technology Data Exchange (ETDEWEB)

    Schultz, D.R. [Oak Ridge National Lab., TN (United States). Physics Div.

    1995-12-31

    Recent progress in developing and applying methods of direct numerical solution of atomic collision problems is described. Various forms of the three-body problem are used to illustrate these techniques. Specifically, the process of ionization in proton-, antiproton-, and electron-impact of atomic hydrogen is considered in applications ranging in computational intensity from collisions simulated in two spatial dimensions to treatment of the three-dimensional, fully correlated two-electron Schroedinger equation. These examples demonstrate the utility and feasibility of treating strongly interacting atomic systems through time-dependent, lattice approaches.

  8. Time-dependent Integrated Predictive Modeling of ITER Plasmas

    Institute of Scientific and Technical Information of China (English)

    R.V. Budny

    2007-01-01

    @@ Introduction Modeling burning plasmas is important for speeding progress toward practical Tokamak energy production. Examples of issues that can be elucidated by modelinginclude requirements for heating, fueling, torque, and current drive systems, design of diagnostics, and estimates of the plasma performance (e.g., fusion power production) in various plasma scenarios. The modeling should be time-dependent to demonstrate that burning plasmas can be created, maintained (controlled), and terminated successfully. The modeling also should be integrated to treat self-consistently the nonlinearities and strong coupling between the plasma, heating, current drive, confinement, and control systems.

  9. Time-dependent Mechanisms in Beta-cell Glucose Sensing

    OpenAIRE

    Vagn Korsgaard, Thomas; Colding-Jørgensen, Morten

    2006-01-01

    The relation between plasma glucose and insulin release from pancreatic beta-cells is not stationary in the sense that a given glucose concentration leads to a specific rate of insulin secretion. A number of time-dependent mechanisms appear to exist that modify insulin release both on a short and a longer time scale. Typically, two phases are described. The first phase, lasting up to 10 min, is a pulse of insulin release in response to fast changes in glucose concentration. The second phase i...

  10. Optimal moving grids for time-dependent partial differential equations

    Science.gov (United States)

    Wathen, A. J.

    1992-01-01

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

  11. The Nonlinear Dynamics of Time Dependent Subcritical Baroclinic Currents

    Science.gov (United States)

    Pedlosky, J.; Flierl, G. R.

    2006-12-01

    The nonlinear dynamics of baroclinically unstable waves in a time dependent zonal shear flow is considered in the framework of the two-layer Phillips model on the beta plane. In most cases considered in this study the amplitude of the shear is well below the critical value of the steady shear version of the model. Nevertheless, the time dependent problem in which the shear oscillates periodically is unstable, and the unstable waves grow to substantial amplitudes, in some cases with strongly nonlinear and turbulent characteristics. For very small values of the shear amplitude in the presence of dissipation an analytical, asymptotic theory predicts a self-sustained wave whose amplitude undergoes a nonlinear oscillation whose period is amplitude dependent. There is a sensitive amplitude dependence of the wave on the frequency of the oscillating shear when the shear amplitude is small. This behavior is also found in a truncated model of the dynamics, and that model is used to examine larger shear amplitudes. When there is a mean value of the shear in addition to the oscillating component, but such that the total shear is still subcritical, the resulting nonlinear states exhibit a rectified horizontal buoyancy flux with a nonzero time average as a result of the instability of the oscillating shear. For higher, still subcritical, values of the shear we have detected a symmetry breaking in which a second cross-stream mode is generated through an instability of the unstable wave although this second mode would by itself be stable on the basic time dependent current. For shear values that are substantially subcritical but of order of the critical shear, calculations with a full quasi-geostrophic numerical model reveal a turbulent flow generated by the instability. If the beta effect is disregarded the inviscid, linear problem is formally stable. However, our calculations show that a small degree of nonlinearity is enough to destabilize the flow leading to large amplitude

  12. Time dependent modeling of non-LTE plasmas: Final report

    International Nuclear Information System (INIS)

    During the period of performance of this contract Science Applications International Corporation (SAIC) has aided Lawrence Livermore National Laboratory (LLNL) in the development of an unclassified modeling tool for studying time evolution of high temperature ionizing and recombining plasmas. This report covers the numerical code developed, (D)ynamic (D)etailed (C)onfiguration (A)ccounting (DDCA), which was written to run on the National Magnetic Fusion Energy Computing Center (NMFECC) network as well as the classified Livermore Computer Center (OCTOPUS) network. DDCA is a One-Dimensional (1D) time dependent hydrodynamic model which makes use of the non-LTE detailed atomic physics ionization model DCA. 5 refs

  13. Shapes and Dynamics from the Time-Dependent Mean Field

    CERN Document Server

    Stevenson, P D; Rios, A

    2015-01-01

    Explaining observed properties in terms of underlying shape degrees of freedom is a well--established prism with which to understand atomic nuclei. Self--consistent mean--field models provide one tool to understand nuclear shapes, and their link to other nuclear properties and observables. We present examples of how the time--dependent extension of the mean--field approach can be used in particular to shed light on nuclear shape properties, particularly looking at the giant resonances built on deformed nuclear ground states, and at dynamics in highly-deformed fission isomers. Example calculations are shown of $^{28}$Si in the first case, and $^{240}$Pu in the latter case.

  14. Time-Dependent Mean-Field Games with Logarithmic Nonlinearities

    KAUST Repository

    Gomes, Diogo A.

    2015-10-06

    In this paper, we prove the existence of classical solutions for time-dependent mean-field games with a logarithmic nonlinearity and subquadratic Hamiltonians. Because the logarithm is unbounded from below, this nonlinearity poses substantial mathematical challenges that have not been addressed in the literature. Our result is proven by recurring to a delicate argument which combines Lipschitz regularity for the Hamilton-Jacobi equation with estimates for the nonlinearity in suitable Lebesgue spaces. Lipschitz estimates follow from an application of the nonlinear adjoint method. These are then combined with a priori bounds for solutions of the Fokker-Planck equation and a concavity argument for the nonlinearity.

  15. Time-dependent phenomena in athermal martensitic transformations

    International Nuclear Information System (INIS)

    The unexpected finding of time-dependent behaviour in athermal martensitic transformations (MT) above the MS temperature has prompted many experimental studies of incubation time. We review here various data scattered in the literature, emphasising the seminal experimental and theoretical work by Kakeshita et al. Contradicting experimental results and alternative concepts as put forward by Otsuka et al. and Planes et al. are discussed in some detail as well. Future experiments to clarify the situation are suggested, in particular the application of X-ray photon correlation spectroscopy to extend the range of observable time scales into regimes dominated by the dynamics of potential embryonic fluctuations

  16. Time-dependant cosmological interpretation of quantum mechanics

    CERN Document Server

    Moulay, Emmanuel

    2015-01-01

    The aim of this article is to define a time-dependant cosmological interpretation of quantum mechanics in the context of a multiverse coming from eternal inflation. A common notion of time is defined for observers in similar observable universes by using the holographic principle. It is the time elapsed since the post-inflationary epoch. With this improvement, the cosmological interpretation of quantum mechanics becomes a full interpretation of quantum mechanics where the unitary evolution of quantum states is preserved. Moreover, it is well suited for eternal inflation .

  17. Time-dependent Landauer-Büttiker formula: Application to transient dynamics in graphene nanoribbons

    Science.gov (United States)

    Tuovinen, Riku; Perfetto, Enrico; Stefanucci, Gianluca; van Leeuwen, Robert

    2014-02-01

    In this work, we develop a time-dependent extension of the Landauer-Büttiker approach to study transient dynamics in time-dependent quantum transport through molecular junctions. A key feature of the approach is that it provides a closed integral expression for the time dependence of the density matrix of the molecular junction after switch-on of a bias in the leads or a perturbation in the junction, which in turn can be evaluated without the necessity of propagating individual single-particle orbitals or Green's functions. This allows for the study of time-dependent transport in large molecular systems coupled to wide-band leads. As an application of the formalism, we study the transient dynamics of zigzag and armchair graphene nanoribbons of different symmetries. We find that the transient times can exceed several hundreds of femtoseconds while displaying a long-time oscillatory motion related to multiple reflections of the density wave in the nanoribbons at the ribbon-lead interface. This temporal profile has a shape that scales with the length of the ribbons and is modulated by fast oscillations described by intraribbon and ribbon-lead transitions. Especially in the armchair nanoribbons there exists a sequence of quasistationary states related to reflections at the edge state located at the ribbon-lead interface. In the case of zigzag nanoribbons, there is a predominant oscillation frequency associated with virtual transitions between the edge states and the Fermi levels of the electrode. We further study the local bond currents in the nanoribbons and find that the parity of the edges strongly affects the path of the electrons in the nanoribbons. We finally study the behavior of the transients for various added potential profiles in the nanoribbons.

  18. Adiabatic mixed-field orientation of ground-state-selected carbonyl sulfide molecules

    CERN Document Server

    Kienitz, Jens S; Mullins, Terry; Długołęcki, Karol; González-Férez, Rosario; Küpper, Jochen

    2016-01-01

    We experimentally demonstrated strong adiabatic mixed-field orientation of carbonyl sulfide molecules (OCS) in their absolute ground state of $\\text{N}_{\\text{up}}/\\text{N}_{\\text{tot}}=0.882$. OCS was oriented in combined non-resonant laser and static electric fields inside a two-plate velocity map imaging spectrometer. The transition from non-adiabatic to adiabatic orientation for the rotational ground state was studied by varying the applied laser and static electric field. Above static electric field strengths of 10~kV/cm and laser intensities of $10^{11} \\text{W/cm}^2$ the observed degree of orientation reached a plateau. These results are in good agreement with computational solutions of the time-dependent Schr\\"odinger equation.

  19. Inverse problem of quadratic time-dependent Hamiltonians

    Science.gov (United States)

    Guo, Guang-Jie; Meng, Yan; Chang, Hong; Duan, Hui-Zeng; Di, Bing

    2015-08-01

    Using an algebraic approach, it is possible to obtain the temporal evolution wave function for a Gaussian wave-packet obeying the quadratic time-dependent Hamiltonian (QTDH). However, in general, most of the practical cases are not exactly solvable, for we need general solutions of the Riccatti equations which are not generally known. We therefore bypass directly solving for the temporal evolution wave function, and study its inverse problem. We start with a particular evolution of the wave-packet, and get the required Hamiltonian by using the inverse method. The inverse approach opens up a new way to find new exact solutions to the QTDH. Some typical examples are studied in detail. For a specific time-dependent periodic harmonic oscillator, the Berry phase is obtained exactly. Project supported by the National Natural Science Foundation of China (Grant No. 11347171), the Natural Science Foundation of Hebei Province of China (Grant No. A2012108003), and the Key Project of Educational Commission of Hebei Province of China (Grant No. ZD2014052).

  20. Time Circular Birefringence in Time-Dependent Magnetoelectric Media

    CERN Document Server

    Zhang, Ruo-Yang; Lin, Shi-Rong; Zhao, Qing; Wen, Weijia; Ge, Mo-Lin

    2015-01-01

    Light traveling in time-dependent media has many extraordinary properties which can be utilized to convert frequency, achieve temporal cloaking, and simulate cosmological phenomena. In this paper, we focus on time-dependent axion-type magnetoelectric (ME) media, and prove that light in these media always has two degenerate modes with opposite circular polarizations corresponding to one wave vector $\\mathbf{k}$, and name this effect "time circular birefringence" (TCB). By interchanging the status of space and time, the pair of TCB modes can appear simultaneously via "time refraction" and "time reflection" of a linear polarized incident wave at a time interface of ME media. The superposition of the two TCB modes causes the "time Faraday effect", namely the globally unified polarization axes rotate with time. A circularly polarized Gaussian pulse traversing a time interface is also studied. If the wave-vector spectrum of a pulse mainly concentrates in the non-traveling-wave band, the pulse will be trapped with n...

  1. Time-dependent modelling of an iodine-filtering facility

    International Nuclear Information System (INIS)

    Passat a test facility to remove iodine isotopes and aerosols from dissolver off-gas of a large reprocessing plant is located at the Nuclear Research Center Karlsruhe. For the purposes of time-dependent modelling of the iodine-filtering part of Passat the experimental results have been described by mathematical functions. Assuming that a planned reprocessing plant of about 350 tons per year uses the present dissolution process of the reprocessing plant Karlsruhe (WAK), we are able to describe the time-dependence of iodine released by the dissolver. The change of the off-gas temperature is given as a function of time: - behind the HEPA-filter after failure of heater W3, - behind the iodine-sorption-filter after failure of heater W4, as well as after failures of W3 and W4. The transmission factor of the iodine-sorption-filter is dependent on filter bed bepth and realtive humidity of the off-gas as well as on bed depth and NO2-concentration. Based on exponential functions it was possible to describe satisfactorily these two 2-dimensional dependences. (orig.)

  2. Time-dependent penetrative mixed convection in a porous layer

    International Nuclear Information System (INIS)

    In the last few decades, heat and mass transfer in porous media have been studied extensively by many investigators. The main motivations behind these studies were the wide range of applications and the interaction of multiple processes. Examples include geothermal energy production, drying of porous media, high level nuclear waste disposal, and energy-related engineering technologies. Here, a general two-dimensional, time-dependent model has been developed to investigate the transfer of heat and mass in a liquid saturated porous layer locally heated from above. Both free and mixed convection are considered. For mixed convection an eternal flow is assumed to enter the two-dimensional domain in the horizontal direction. At a finite segment of the top wall, two types of heat sources are applied: a constant flux heat source and a time varying heat, constant flux source. The latter is a representation of heat released by spent nuclear fuel in a mined repository located above the layer. Both time-dependent and steady solutions of the flow and temperature fields are obtained. For natural convection, the effects of Rayleigh number on the Nusselt number are obtained. For mixed convection, the effects of both Rayleigh and Peclet numbers are studied. In addition, the effects of the aspect ratio, as well as the length of the heated zone are examined

  3. Time-dependent strains and stresses in a pumpkin balloon

    Science.gov (United States)

    Gerngross, T.; Xu, Y.; Pellegrino, S.

    This paper presents a study of pumpkin-shaped superpressure balloons consisting of gores made from a thin polymeric film attached to high stiffness meridional tendons This type of design is being used for the NASA ULDB balloons The gore film shows considerable time-dependent stress relaxation whereas the behaviour of the tendons is essentially time-independent Upon inflation and pressurization the instantaneous i e linear-elastic strain and stress distributions in the film show significantly higher values in the meridional direction However over time and due to the biaxial visco-elastic stress relaxation of the the gore material the em hoop strains increase and the em meridional stresses decrease whereas the em remaining strain and stress components remain substantially unchanged These results are important for a correct assessment of the structural integrity of a pumpkin balloon in a long-duration mission both in terms of the material performance and the overall stability of the shape of the balloon An experimental investigation of the time dependence of the biaxial strain distribution in the film of a 4 m diameter 48 gore pumpkin balloon is presented The inflated shape of selected gores has been measured using photogrammetry and the time variation in strain components at some particular points of these gores has been measured under constant pressure and temperature The results show good correlation with a numerical study using the ABAQUS finite-element package that includes a widely used model of

  4. Time Dependent Relative Risks in Life Insurance Medical Underwriting.

    Science.gov (United States)

    Kneepkens, Robert F

    2015-01-01

    Introduction .- Life insurance medicine focuses on mortality hazards in specified periods. People are free to insure their lives for shorter or longer terms. Because the chosen terms range from 1 year to a life time, life insurers have to take into account the fact that the predictive value of risk indicators can and will change over time. The time a risk indicator keeps its predictive value, will be dependent on its biological effects, volatility, and treatability. For a given applicant this implies that the relative hazard (RH) calculated for his/her medical condition should be dependent on the term of the insurance. The main objective of this study is to determine if some commonly used risk indicators - previously used to study age dependency of relative risks - have a predictive value that increases with the observation period. (1) Methods .- This population-based cohort study uses NHANES-data files from the Third National Health and Nutrition Examination Survey (NHANES III) and the NHANES Linked Mortality Files 2010. Only participants aged 20 to 69 that were examined in mobile examination centers, without a history of some prevalent high risk diseases were included. The observed mortality was compared to the expected mortality in a Generalized Linear Model (GLM) with Poisson error structure with two reference populations, which both can serve as preferred reference for life insurers: The United States Life Tables 2008 (USLT) and the 2008 Valuation Basic Tables (VBT) based on the insured population of 35 US Life insurers. The time dependency of the RHs of the systolic blood pressure (SBP), aspartate aminotransferase (ASAT), lactate dehydrogenase (LDH), serum albumin and albuminuria, was assessed, with correction for ethnicity, household income, history of diabetes mellitus, BMI and serum cholesterol. To be able to compare the results with the results of the Age Dependency Study (ADS), the same data, risk indicators, statistical analysis method, and the

  5. Time-Dependent of Accretion Flow with Toroidal Magnetic Field

    CERN Document Server

    Khesali, Alireza

    2008-01-01

    In the present study time evolution of quasi-spherical polytropic accretion flow with toroidal magnetic field was investigated. The study especially focused the astrophysically important case in which the adiabatic exponent $\\gamma=5/3$. In this scenario, it was assumed that the angular momentum transport is due to viscous turbulence and used $\\alpha$-prescription for kinematic coefficient of viscosity. The equations of accretion flow are solved in a simplified one-dimensional model that neglects the latitudinal dependence of the flow. In order to solve the integrated equations which govern the dynamical behavior of the accretion flow, self-similar solution was used. The solution provides some insight into the dynamics of quasi-spherical accretion flow and avoids many of the strictures of the steady self-similar solution. The effect of the toroidal magnetic field is considered with additional variable $\\beta[=p_{mag}/p_{gas}]$, where $p_{mag}$ and $p_{gas}$ are the magnetic and gas pressure, respectively. The...

  6. Non-adiabatic transition probability with a moving $\\delta$ potential coupling

    OpenAIRE

    Diwaker; Chakraborty, Aniruddha

    2013-01-01

    The present work focuses on the calculation of a non-adiabatic transition probability between two states which may or may not cross with each other and are coupled to each other by a moving $\\delta$ function potential. Here, the time dependent Schrodinger equation is converted to time independent one by using a scaling factor which is function of time. This time independent Schrodinger equation is then considered for two potentials coupled by a moving $\\delta$ potential and an expression for ...

  7. On the topology of adiabatic passage

    CERN Document Server

    Yatsenko, L P; Jauslin, H R

    2002-01-01

    We examine the topology of eigenenergy surfaces characterizing the population transfer processes based on adiabatic passage. We show that this topology is the essential feature for the analysis of the population transfers and the prediction of its final result. We reinterpret diverse known processes, such as stimulated Raman adiabatic passage (STIRAP), frequency-chirped adiabatic passage and Stark-chirped rapid adiabatic passage (SCRAP). Moreover, using this picture, we display new related possibilities of transfer. In particular, we show that we can selectively control the level which will be populated in STIRAP process in Lambda or V systems by the choice of the peak amplitudes or the pulse sequence.

  8. Collective aspects deduced from time-dependent microscopic mean-field with pairing: application to the fission process

    CERN Document Server

    Tanimura, Yusuke; Scamps, Guillaume

    2015-01-01

    Given a set of collective variables, a method is proposed to obtain the associated conjugated collective momenta and masses starting from a microscopic time-dependent mean-field theory. The construction of pairs of conjugated variables is the first step to bridge microscopic and macroscopic approaches. The method is versatile and can be applied to study a large class of nuclear processes. An illustration is given here with the fission of $^{258}$Fm. Using the quadrupole moment and eventually higher-order multipole moments, the associated collective masses are estimated along the microscopic mean-field evolution. When more than one collective variable are considered, it is shown that the off-diagonal matrix elements of the inertia play a crucial role. Using the information on the quadrupole moment and associated momentum, the collective evolution is studied. It is shown that dynamical effects beyond the adiabatic limit are important. Nuclei formed after fission tend to stick together for longer time leading to...

  9. Optimization of vortex pinning by nanoparticles using simulations of time-dependent Ginzburg-Landau model.

    Energy Technology Data Exchange (ETDEWEB)

    Koshelev, A. E.; Sadovskyy, I. A.; Phillips, C. L.; Glatz, A.

    2016-02-29

    Introducing nanoparticles into superconducting materials has emerged as an efficient route to enhance their current-carrying capability. We address the problem of optimizing vortex pinning landscape for randomly distributed metallic spherical inclusions using large-scale numerical simulations of time- dependent Ginzburg-Landau equations. We found the size and density of particles for which the highest critical current is realized in a fixed magnetic field. For each particle size and magnetic field, the critical current reaches a maximum value at a certain particle density, which typically corresponds to 15{23% of the total volume being replaced by nonsuperconducting material. For fixed diameter, this optimal particle density increases with the magnetic field. Moreover, we found that the optimal particle diameter slowly decreases with the magnetic field from 4.5 to 2.5 coherence lengths at a given temperature. This result shows that pinning landscapes have to be designed for specific applications taking into account relevant magnetic field scales.

  10. A gauge invariant theory for time dependent heat current

    Science.gov (United States)

    Chen, Jian; ShangGuan, Minhui; Wang, Jian

    2015-05-01

    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.

  11. Stochastic domain decomposition for time dependent adaptive mesh generation

    CERN Document Server

    Bihlo, Alexander; Walsh, Emily J

    2015-01-01

    The efficient generation of meshes is an important component in the numerical solution of problems in physics and engineering. Of interest are situations where global mesh quality and a tight coupling to the solution of the physical partial differential equation (PDE) is important. We consider parabolic PDE mesh generation and present a method for the construction of adaptive meshes in two spatial dimensions using stochastic domain decomposition that is suitable for an implementation in a multi- or many-core environment. Methods for mesh generation on periodic domains are also provided. The mesh generator is coupled to a time dependent physical PDE and the system is evolved using an alternating solution procedure. The method uses the stochastic representation of the exact solution of a parabolic linear mesh generator to find the location of an adaptive mesh along the (artificial) subdomain interfaces. The deterministic evaluation of the mesh over each subdomain can then be obtained completely independently us...

  12. Spin-orbit torque induced spike-timing dependent plasticity

    Energy Technology Data Exchange (ETDEWEB)

    Sengupta, Abhronil, E-mail: asengup@purdue.edu; Al Azim, Zubair; Fong, Xuanyao; Roy, Kaushik [School of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States)

    2015-03-02

    Nanoelectronic devices that mimic the functionality of synapses are a crucial requirement for performing cortical simulations of the brain. In this work, we propose a ferromagnet-heavy metal heterostructure that employs spin-orbit torque to implement spike-timing dependent plasticity. The proposed device offers the advantage of decoupled spike transmission and programming current paths, thereby leading to reliable operation during online learning. Possible arrangement of such devices in a crosspoint architecture can pave the way for ultra-dense neural networks. Simulation studies indicate that the device has the potential of achieving pico-Joule level energy consumption (maximum 2 pJ per synaptic event) which is comparable to the energy consumption for synaptic events in biological synapses.

  13. Time-dependent, optically thick accretion onto a black hole

    Science.gov (United States)

    Gilden, D. L.; Wheeler, J. C.

    1980-01-01

    A fully relativistic hydrodynamics code which incorporates diffusive radiation transport is used to study time-dependent, spherically symmetric, optically thick accretion onto a black hole. It is found that matter free-falls into the hole regardless of whether the diffusion time scale is longer or shorter than the dynamical time. Nonadiabatic heating due to magnetic field reconnection is included. The internal energy thus generated affects the flow in a purely relativistic way, again ensuring free-fall collapse of the inflowing matter. Any matter enveloping a black hole will thus be swallowed on a dynamical time scale with relatively small net release of energy. The inclusion of angular momentum will not necessarily affect this conclusion.

  14. Time-dependent Corotation Resonance in Barred Galaxies

    CERN Document Server

    Wu, Yu-Ting; Taam, Ronald E

    2016-01-01

    The effective potential neighboring the corotation resonance region in barred galaxies is shown to be strongly time-dependent in any rotating frame because of the competition of nearby perturbations of similar strengths with differing rotation speeds. Contrary to the generally adopted assumption, that in the bar rotating frame the corotation region should possess four stationary equilibrium points (Lagrange points), with high quality N-body simulations we localize the instantaneous equilibrium points and find that they circulate or oscillate broadly in azimuth with respect to the pattern speeds of the inner or outer perturbations. This implies that at the particle level the Jacobi integral is not well conserved around the corotation radius. That is, angular momentum exchanges decouple from energy exchanges, enhancing the chaotic diffusion of stars through the corotation region.

  15. Equation-free analysis of spike-timing-dependent plasticity.

    Science.gov (United States)

    Laing, Carlo R; Kevrekidis, Ioannis G

    2015-12-01

    Spike-timing-dependent plasticity is the process by which the strengths of connections between neurons are modified as a result of the precise timing of the action potentials fired by the neurons. We consider a model consisting of one integrate-and-fire neuron receiving excitatory inputs from a large number-here, 1000-of Poisson neurons whose synapses are plastic. When correlations are introduced between the firing times of these input neurons, the distribution of synaptic strengths shows interesting, and apparently low-dimensional, dynamical behaviour. This behaviour is analysed in two different parameter regimes using equation-free techniques, which bypass the explicit derivation of the relevant low-dimensional dynamical system. We demonstrate both coarse projective integration (which speeds up the time integration of a dynamical system) and the use of recently developed data mining techniques to identify the appropriate low-dimensional description of the complex dynamical systems in our model. PMID:26577337

  16. Reprint of : Time dependent electronic transport in chiral edge channels

    Science.gov (United States)

    Fève, G.; Berroir, J.-M.; Plaçais, B.

    2016-08-01

    We study time dependent electronic transport along the chiral edge channels of the quantum Hall regime, focusing on the role of Coulomb interaction. In the low frequency regime, the a.c. conductance can be derived from a lumped element description of the circuit. At higher frequencies, the propagation equations of the Coulomb coupled edge channels need to be solved. As a consequence of the interchannel coupling, a charge pulse emitted in a given channel fractionalized in several pulses. In particular, Coulomb interaction between channels leads to the fractionalization of a charge pulse emitted in a given channel in several pulses. We finally study how the Coulomb interaction, and in particular the fractionalization process, affects the propagation of a single electron in the circuit. All the above-mentioned topics are illustrated by experimental realizations.

  17. Lorentz Transformation as a 'Complementary Time-Dependent Coordinate Transformation

    CERN Document Server

    Ceapa, A C V

    2006-01-01

    We here deduce Lorentz transformation (LT) as a member of a class of time-dependent coordinate transformations, complementary to those already known as spatial translations and rotations. This exercise validates the principle of physical determination of equations within special relativity theory (SRT), in accordance with the derivation of the LT in Einstein's original paper on relativity. This validation is possible because our LT deduction also discloses the real physics warranting Einstein's manipulations of several equations in that paper, thus proving the correctness of his derivation of the LT. The essential role of the revelation in the act of science then results. Far from being an arbitrary dogmatic construction, SRT appears to be a revealed dogmatic theory that can be turned into a truly physical one like operational theory. Radically new technological applications of relativistic quantum field theories then results.

  18. Histogram bin width selection for time-dependent Poisson processes

    Energy Technology Data Exchange (ETDEWEB)

    Koyama, Shinsuke; Shinomoto, Shigeru [Department of Physics, Graduate School of Science, Kyoto University, Sakyo-ku, Kyoto 606-8502 (Japan)

    2004-07-23

    In constructing a time histogram of the event sequences derived from a nonstationary point process, we wish to determine the bin width such that the mean squared error of the histogram from the underlying rate of occurrence is minimized. We find that the optimal bin widths obtained for a doubly stochastic Poisson process and a sinusoidally regulated Poisson process exhibit different scaling relations with respect to the number of sequences, time scale and amplitude of rate modulation, but both diverge under similar parametric conditions. This implies that under these conditions, no determination of the time-dependent rate can be made. We also apply the kernel method to these point processes, and find that the optimal kernels do not exhibit any critical phenomena, unlike the time histogram method.

  19. Histogram bin width selection for time-dependent Poisson processes

    Science.gov (United States)

    Koyama, Shinsuke; Shinomoto, Shigeru

    2004-07-01

    In constructing a time histogram of the event sequences derived from a nonstationary point process, we wish to determine the bin width such that the mean squared error of the histogram from the underlying rate of occurrence is minimized. We find that the optimal bin widths obtained for a doubly stochastic Poisson process and a sinusoidally regulated Poisson process exhibit different scaling relations with respect to the number of sequences, time scale and amplitude of rate modulation, but both diverge under similar parametric conditions. This implies that under these conditions, no determination of the time-dependent rate can be made. We also apply the kernel method to these point processes, and find that the optimal kernels do not exhibit any critical phenomena, unlike the time histogram method.

  20. Origin of the spike-timing-dependent plasticity rule

    Science.gov (United States)

    Cho, Myoung Won; Choi, M. Y.

    2016-08-01

    A biological synapse changes its efficacy depending on the difference between pre- and post-synaptic spike timings. Formulating spike-timing-dependent interactions in terms of the path integral, we establish a neural-network model, which makes it possible to predict relevant quantities rigorously by means of standard methods in statistical mechanics and field theory. In particular, the biological synaptic plasticity rule is shown to emerge as the optimal form for minimizing the free energy. It is further revealed that maximization of the entropy of neural activities gives rise to the competitive behavior of biological learning. This demonstrates that statistical mechanics helps to understand rigorously key characteristic behaviors of a neural network, thus providing the possibility of physics serving as a useful and relevant framework for probing life.

  1. Time dependent neutral gas transport in tokamak edge plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Reiter, D. [Institut fuer Plasmaphysik, Forschungszentrum Juelich GmbH, Association EURATOM-KFA Postfach 1913, D-52425, Juelich (Germany); May, C. [Institut fuer Plasmaphysik, Forschungszentrum Juelich GmbH, Association EURATOM-KFA Postfach 1913, D-52425, Juelich (Germany); Coster, D. [Max-Planck-Institut fuer Plasmaphysik, EURATOM-Association, D-85740, Garching (Germany); Schneider, R. [Max-Planck-Institut fuer Plasmaphysik, EURATOM-Association, D-85740, Garching (Germany)

    1995-04-01

    The effects of neutral particles on the edge plasma conditions play a key role in divertor and limiter physics. In computational models they are usually treated in steady state approximation (instantaneous relaxation). However, the characteristic transport time scale is comparable to the ion acustic time scale. Thus neutral atoms relax to their steady state distributions much slower than electron temperature profiles along the fieldlines are established. A computational assessment of divertor or limiter dynamics requires ultimately an extension to time dependent algorithms. The numerical procedure in the EIRENE Monte Carlo code is presented. A first numerical study of ELM`s in the ASDEX-Upgrade divertor plasma has been carried out and the results are briefly discussed. ((orig.)).

  2. Time-dependent reliability analysis and condition assessment of structures

    Energy Technology Data Exchange (ETDEWEB)

    Ellingwood, B.R. [Johns Hopkins Univ., Baltimore, MD (United States)

    1997-01-01

    Structures generally play a passive role in assurance of safety in nuclear plant operation, but are important if the plant is to withstand the effect of extreme environmental or abnormal events. Relative to mechanical and electrical components, structural systems and components would be difficult and costly to replace. While the performance of steel or reinforced concrete structures in service generally has been very good, their strengths may deteriorate during an extended service life as a result of changes brought on by an aggressive environment, excessive loading, or accidental loading. Quantitative tools for condition assessment of aging structures can be developed using time-dependent structural reliability analysis methods. Such methods provide a framework for addressing the uncertainties attendant to aging in the decision process.

  3. Time-dependent calculations in Potassium mid-infrared wavelengths

    CERN Document Server

    Maragakis, P; Lambropoulos, P

    1999-01-01

    We study the dynamics of the Potassium atom in the mid-infrared, high intensity, short laser pulse regime. We ascertain our numerical convergence by comparing the results of two different propagation methods of the time-dependent Schroedinger equation. We present ionization curves in the 12-, 13-, and 14-photon ionization range for Potassium. The ionization curve of a scaled system, namely Hydrogen starting from the 2s, is compared to the 12-photon results. In the 13-photon regime, a dynamic resonance is observed and analyzed in more detail. The results for all wavelengths and intensities, including the case of Hydrogen, display a clear plateau formation in the peak-heights of the low energy part of the Above Threshold Ionization (ATI) spectrum, which scales with the ponderomotive energy Up, and extends to (2.8 +- 0.5) Up.

  4. A time dependent anatomically detailed model of cardiac conduction

    Science.gov (United States)

    Saxberg, B. E.; Grumbach, M. P.; Cohen, R. J.

    1985-01-01

    In order to understand the determinants of transitions in cardiac electrical activity from normal patterns to dysrhythmias such as ventricular fibrillation, we are constructing an anatomically and physiologically detailed finite element simulation of myocardial electrical propagation. A healthy human heart embedded in paraffin was sectioned to provide a detailed anatomical substrate for model calculations. The simulation of propagation includes anisotropy in conduction velocity due to fiber orientation as well as gradients in conduction velocities, absolute and relative refractory periods, action potential duration and electrotonic influence of nearest neighbors. The model also includes changes in the behaviour of myocardial tissue as a function of the past local activity. With this model, we can examine the significance of fiber orientation and time dependence of local propagation parameters on dysrhythmogenesis.

  5. Goal Directed Relative Skyline Queries in Time Dependent Road Networks

    CERN Document Server

    Iyer, K B Priya

    2012-01-01

    The Wireless GIS technology is progressing rapidly in the area of mobile communications. Location-based spatial queries are becoming an integral part of many new mobile applications. The Skyline queries are latest apps under Location-based services. In this paper we introduce Goal Directed Relative Skyline queries on Time dependent (GD-RST) road networks. The algorithm uses travel time as a metric in finding the data object by considering multiple query points (multi-source skyline) relative to user location and in the user direction of travelling. We design an efficient algorithm based on Filter phase, Heap phase and Refine Skyline phases. At the end, we propose a dynamic skyline caching (DSC) mechanism which helps to reduce the computation cost for future skyline queries. The experimental evaluation reflects the performance of GD-RST algorithm over the traditional branch and bound algorithm for skyline queries in real road networks.

  6. Study of Time-Dependent Properties of Thermoplastics

    Directory of Open Access Journals (Sweden)

    Bolchoun A.

    2010-06-01

    Full Text Available Simple tests carried out with a common tension/compression testing machine are used to obtain timedependent properties of non-reinforced thermoplastics. These tests include ramp loadings as well as relaxation and creep tests. Two materials (PBT Celanex 2002-2 and POM Hostaform C9021, Ticona GmbH, Kelsterbach were taken for the experiments. The experiments show that an adequate description of the long-term material properties can be obtained from the short-time tests, namely from tests with constant traverse speed $L^.$. Below a model for the time-dependent mechanical behavior is presented and fitted to the obtained measured data. For the evaluation of the fitting quality long-term tests are used. Especially creep and relaxation tests with ”jumps”, i.e. rapid change of loading, are important for this purpose.

  7. Relating Time-Dependent Acceleration and Height Using an Elevator

    Science.gov (United States)

    Kinser, Jason M.

    2015-04-01

    A simple experiment in relating a time-dependent linear acceleration function to height is explored through the use of a smartphone and an elevator. Given acceleration as a function of time1, a(t), the velocity function and position functions are determined through integration as in v (t ) =∫ a (t ) d t (1) and x (t ) =∫ v (t ) dt. Mobile devices such as smartphones or tablets have accelerometers that capture slowly evolving acceleration with respect to time and can deliver those measurements as a CSV file. A recent example measured the oscillations of the elevator as it starts its motion.2 In the application presented here the mobile device is used to estimate the height of the elevator ride. By estimating the functional form of the acceleration of an elevator ride, it is possible to estimate the height of the ride through Eqs. (1) and (2).

  8. On the time dependence of the $h$-index

    CERN Document Server

    Mannella, Riccardo

    2012-01-01

    The time dependence of the $h$-index is analyzed by considering the average behaviour of $h$ as a function of the academic age $A_A$ for about 1400 Italian physicists, with career lengths spanning from 3 to 46 years. The individual $h$-index is strongly correlated with the square root of the total citations $N_C$: $h \\approx 0.53 \\sqrt{N_C}$. For academic ages ranging from 12 to 24 years, the distribution of the time scaled index $h/\\sqrt{A_A}$ is approximately time-independent and it is well described by the Gompertz function. The time scaled index $h/\\sqrt{A_A}$ has an average approximately equal to 3.8 and a standard deviation approximately equal to 1.6. Finally, the time scaled index $h/\\sqrt{A_A}$ appears to be strongly correlated with the contemporary $h$-index $h_c$.

  9. Time-dependent resonant magneto-optical rotation

    CERN Document Server

    Dziczek, Dariusz

    2015-01-01

    Results of a fairly straightforward experiment on resonant magneto-optical rotation by rubidium-87 atoms revealed strong time-dependence of the polarization plane of light emerging from atomic vapors following a sudden irradiation with a laser beam. The rotation of the plane appears as a not direct consequence of the influence of the magnetic field on atoms. Reported measurements conducted using a vapor cell without any buffer gas or an anti-relaxation wall coating show that transmitted light has initially the same (linear) polarization as the incident one. Rotation of the polarization plane caused by an axial magnetic field develops in time scales similar to the pace of establishing the optical pumping/relaxation equilibrium in the atomic ensemble. The traditional passive Faraday rotation picture providing working description for the resonant magneto-optical effects in steady-state conditions does not explain the observed sequence of evolution of the polarization. The picture has to be augmented with analysi...

  10. The derivation of time-dependent Schroedinger equations

    International Nuclear Information System (INIS)

    Beginning with an entangled state of a time-independent (TI) quantum system coupled to its TI quantum environment, we show that a time-dependent Schroedinger equation (TDSE) for the quantum system alone can be derived in the limit that one of the environment variables becomes a classical variable. In the same limit the TI amplitude of the environment wavefunction becomes the TD amplitude of an eigenfunction expansion of the system TD wavefunction. Similarly, the phase of the TI environment wavefunction goes over into the TD phase of the system amplitude. By considering that more and more environment variables become successively classical, each provides a classical clock to give a multiple-time TDSE for the quantum system. Two examples of two-time TDSE given in the literature are derived. When all clocks are synchronized the multiple-time TDSE reduces to the usual one-time TDSE

  11. Hamiltonian formulation of time-dependent plausible inference

    CERN Document Server

    Davis, Sergio

    2014-01-01

    Maximization of the path information entropy is a clear prescription for performing time-dependent plausible inference. Here it is shown that, following this prescription under the assumption of arbitrary instantaneous constraints on position and velocity, a Lagrangian emerges which determines the most probable trajectory. Deviations from the probability maximum can be consistently described as slices in time by a Hamiltonian, according to a nonlinear Langevin equation and its associated Fokker-Planck equation. The connections unveiled between the maximization of path entropy and the Langevin/Fokker-Planck equations imply that missing information about the phase space coordinate never decreases in time, a purely information-theoretical version of the Second Law of Thermodynamics. All of these results are independent of any physical assumptions, and thus valid for any generalized coordinate as a function of time, or any other parameter. This reinforces the view that the Second Law is a fundamental property of ...

  12. Measuring time-dependent diffusion in polymer matrix composites

    Energy Technology Data Exchange (ETDEWEB)

    Pilli, Siva Prasad; Smith, Lloyd V.; Shutthanandan, V.

    2014-11-01

    Moisture plays a significant role in influencing the mechanical behavior and long-term durability of polymer matrix composites (PMC’s). The common methods used to determine the moisture diffusion coefficients of PMCs are based on the solution of Fickian diffusion in the one-dimensional domain. Fick’s Law assumes that equilibrium between the material surface and the external vapor is established instantaneously. A time dependent boundary condition has been shown to improve correlation with some bulk diffusion measurements, but has not been validated experimentally. The surface moisture content in a Toray 800S/3900-2B toughened quasi-isotropic laminate system, [0/±60]s, was analyzed experimentally using Nuclear Reaction Analysis (NRA). It was found that the surface moisture content showed a rapid increase to an intermediate concentration C0, followed by a slow linear increase to the saturation level.

  13. Measuring time-dependent diffusion in polymer matrix composites

    Science.gov (United States)

    Pilli, Siva P.; Smith, Lloyd V.; Vaithiyalingam, Shutthanandan

    2014-11-01

    Moisture plays a significant role in influencing the mechanical behavior and long-term durability of polymer matrix composites (PMCs). The common methods used to determine the moisture diffusion coefficients of PMCs are based on the solution of Fickian diffusion in the one-dimensional domain. Fick's Law assumes that equilibrium between the material surface and the external vapor is established instantaneously. A time-dependent boundary condition has been shown to improve correlation with some bulk diffusion measurements, but has not been validated experimentally. The surface moisture content in a Toray 800S/3900-2B toughened quasi-isotropic laminate system, [0/±60] s , was analyzed experimentally using Nuclear Reaction Analysis (NRA). It was found that the surface moisture content showed a rapid increase to an intermediate concentration C 0, followed by a slow linear increase to the saturation level.

  14. Time Dependence of Joy's Law for Emerging Active Regions

    Science.gov (United States)

    Chintzoglou, Georgios; Zhang, J.; Liu, Y.

    2013-07-01

    Joy's law governs the tilt of Active Regions (ARs) with respect to their absolute heliographic latitude. Together with Hale's law of hemispheric polarity, it is essential in constraining solar dynamo models. However, previous studies on Joy's law show only a weak positive trend between AR tilt angles and latitudes. In this study, we are focusing on the time dependence of Joy's law, for the cases of emerging ARs of Solar Cycle 24. We selected 40 ARs that emerge on the East hemisphere, effectively maximizing the observing time for each AR. Then, by converting the helioprojective maps into heliographic, we determine the geometrical as well as the magnetic-flux-weighted centroids for each emergence case. That way we are able to track the temporal evolution of their physical properties, including locations, fluxes of positive and negative polarities, as well as the tilt angles of these regions in a continuous manner until emergence stops and the ARs assume their final state.

  15. Translation invariant time-dependent solutions to massive gravity

    CERN Document Server

    Mourad, J

    2013-01-01

    Homogeneous time-dependent solutions of massive gravity generalise the plane wave solutions of the linearised Fierz-Pauli equations for a massive spin-two particle, as well as the Kasner solutions of General Relativity. We show that they also allow a clear counting of the degrees of freedom and represent a simplified framework to work out the constraints, the equations of motion and the initial value formulation. We work in the vielbein formulation of massive gravity, find the phase space resulting from the constraints and show that several disconnected sectors of solutions exist some of which are unstable. The initial values determine the sector to which a solution belongs. Classically, the theory is not pathological but quantum mechanically the theory may suffer from instabilities. The latter are not due to an extra ghost-like degree of freedom.

  16. Time-dependent changes in altruistic punishment following stress.

    Science.gov (United States)

    Vinkers, Christiaan H; Zorn, Jelle V; Cornelisse, Sandra; Koot, Susanne; Houtepen, Lotte C; Olivier, Berend; Verster, Joris C; Kahn, René S; Boks, Marco P M; Kalenscher, Tobias; Joëls, Marian

    2013-09-01

    Decisions are rarely made in social isolation. One phenomenon often observed in social interactions is altruistic punishment, i.e. the punishment of unfair behavior by others at a personal cost. The tendency for altruistic punishment is altered by affective states including those induced by stress exposure. Stress is thought to exert bi-directional effects on behavior: immediately after stress, reflex-like and habitual behavior is promoted while later on more far-sighted, flexible and goal-directed behavior is enhanced. We hypothesized that such time-dependent effects of stress would also be present in the context of altruistic punishment behavior. Healthy male participants (N=80) were exposed to either a grouped stress test or a control condition. Participants were tested in prosocial decision making tasks either directly after stress or 75 min later. Altruistic punishment was assessed using the Ultimatum Game. General altruism was assessed with a one-shot version of the Dictator Game in which an anonymous donation could be offered to a charitable organization. We found that stress caused a bi-directional effect on altruistic punishment, with decreased rejection rates in the late aftermath of stress in response to ambiguous 30% offers. In the Dictator Game, stressed participants were less generous than controls, but no time-dependent effect was observed, indicating that the general reward sensitivity remained unchanged at various time-points after stress. Overall, during the late aftermath after acute stress exposure (i.e. 75 min later), participants acted more consistent with their own material self-interest, and had a lower propensity for altruistic punishment, possibly through upregulation of cognitive self-control mechanisms. Thus, our findings underscore the importance of time as a factor in simple, real-life economic decisions in a stressful social context.

  17. Spike-timing dependent plasticity in the striatum.

    Science.gov (United States)

    Fino, Elodie; Venance, Laurent

    2010-01-01

    The striatum is the major input nucleus of basal ganglia, an ensemble of interconnected sub-cortical nuclei associated with fundamental processes of action-selection and procedural learning and memory. The striatum receives afferents from the cerebral cortex and the thalamus. In turn, it relays the integrated information towards the basal ganglia output nuclei through which it operates a selected activation of behavioral effectors. The striatal output neurons, the GABAergic medium-sized spiny neurons (MSNs), are in charge of the detection and integration of behaviorally relevant information. This property confers to the striatum the ability to extract relevant information from the background noise and select cognitive-motor sequences adapted to environmental stimuli. As long-term synaptic efficacy changes are believed to underlie learning and memory, the corticostriatal long-term plasticity provides a fundamental mechanism for the function of the basal ganglia in procedural learning. Here, we reviewed the different forms of spike-timing dependent plasticity (STDP) occurring at corticostriatal synapses. Most of the studies have focused on MSNs and their ability to develop long-term plasticity. Nevertheless, the striatal interneurons (the fast-spiking GABAergic, NO-synthase and cholinergic interneurons) also receive monosynaptic afferents from the cortex and tightly regulated corticostriatal information processing. Therefore, it is important to take into account the variety of striatal neurons to fully understand the ability of striatum to develop long-term plasticity. Corticostriatal STDP with various spike-timing dependence have been observed depending on the neuronal sub-populations and experimental conditions. This complexity highlights the extraordinary potentiality in term of plasticity of the corticostriatal pathway. PMID:21423492

  18. New applications with time-dependent thermochemical simulation

    Energy Technology Data Exchange (ETDEWEB)

    Koukkari, P. [VTT Chemical Technology, Espoo (Finland); Laukkanen, L. [VTT Automation, Espoo (Finland); Penttilae, K. [Kemira Engineering Oy, Helsinki (Finland)

    1996-12-31

    A new method (RATEMIX) to calculate multicomponent chemical reaction mixtures as a series of sequential thermochemical states was recently introduced. The procedure combines multicomponent thermodynamics with chemical kinetics and may be used to simulate the multicomponent reactors as a thermochemical natural process. The method combines the desired reaction rates sequentially with constrained Gibbs energy minimization. The reactant concentrations are determined by the experimental (Arrhenius) rate laws. During the course of the given reaction the subsequent side reactions are supposed to occur reversibly. At every sequential stage of the given reaction the temperature and composition of the reaction mixture are calculated by a thermodynamic subroutine, which minimizes the Gibbs energy of the system and takes into account the heat transfer between the system and its surroundings. The extents of reaction are included as algorithmic constraints in the Gibbs energy minimization procedure. Initially, the reactants are introduced to the system as inert copies to match both the mass and energy balance of the reactive system. During the calculation the copies are sequentially interchanged to the actual reactants which allows one to simulate the time-dependent reaction route by using the thermochemical procedure. For each intermediate stage, the temperature and composition are calculated and as well numerical estimates of the thermodynamic functions are obtained. The method is applicable in processes where the core thermodynamic and kinetic data of the system are known and the time-dependent heat transfer data can either be measured or estimated by calculation. The method has been used to simulate e.g. high temperature flame reactions, zinc vapour oxidation and a counter-current rotary drum with chemical reactions. The procedure has today been tested with SOLGASMIX, CHEMSAGE and HSC programs. (author)

  19. Spike-timing dependent plasticity in the striatum

    Directory of Open Access Journals (Sweden)

    Elodie Fino

    2010-06-01

    Full Text Available The striatum is the major input nucleus of basal ganglia, an ensemble of interconnected sub-cortical nuclei associated with fundamental processes of action-selection and procedural learning and memory. The striatum receives afferents from the cerebral cortex and the thalamus. In turn, it relays the integrated information towards the basal ganglia output nuclei through which it operates a selected activation of behavioral effectors. The striatal output neurons, the GABAergic medium-sized spiny neurons (MSNs, are in charge of the detection and integration of behaviorally relevant information. This property confers to the striatum the ability to extract relevant information from the background noise and select cognitive-motor sequences adapted to environmental stimuli. As long-term synaptic efficacy changes are believed to underlie learning and memory, the corticostriatal long-term plasticity provides a fundamental mechanism for the function of the basal ganglia in procedural learning. Here, we reviewed the different forms of spike-timing dependent plasticity (STDP occurring at corticostriatal synapses. Most of the studies have focused on MSNs and their ability to develop long-term plasticity. Nevertheless, the striatal interneurons (the fast-spiking GABAergic, the NO synthase and cholinergic interneurons also receive monosynaptic afferents from the cortex and tightly regulated corticostriatal information processing. Therefore, it is important to take into account the variety of striatal neurons to fully understand the ability of striatum to develop long-term plasticity. Corticostriatal STDP with various spike-timing dependence have been observed depending on the neuronal sub-populations and experimental conditions. This complexity highlights the extraordinary potentiality in term of plasticity of the corticostriatal pathway.

  20. On the Quantitative Evaluation of Adiabatic Shear Banding Sensitivity of Various Titanium Alloys

    OpenAIRE

    Mazeau, C.; Beylat, L.; Longère, P.; Louvigné, P.

    1997-01-01

    Titanium alloys exhibit attractive ballistic performances due to their low density and their high mechanical properties. They are unfortunately very sensitive to adiabatic shear localization. This study aims to determine an empirical parameter which allows to characterise the sensitivity to the adiabatic shear banding of different grades of titanium alloys. Dynamic punching tests by split Hopkinson pressure bar are performed on disc shaped specimen to obtain shear bands. This article deals wi...

  1. Quantum many-particle electron transport in time-dependent systems with Bohmian trajectories

    OpenAIRE

    Alarcón Pardo, Alfonso

    2011-01-01

    Es conocido que a escalas nanométricas se debe tratar con en el problema de muchas partículas a la hora de estudiar dispositivos electrónicos. Es estos escenarios, la ecuación de Schrödinger dependiente del tiempo para muchas partículas solo se puede resolver para unos pocos grados de libertad. En este sentido, diferentes formalismos han sido desarrollados en la literatura (tales como time-dependent Density Functional Theory, Green's functions técnicas o Quantum Monte Carlo técnicas) para tra...

  2. Optical response of C60 fullerene from a Time Dependent Thomas Fermi approach

    CERN Document Server

    Palade, D I

    2014-01-01

    We study the collective electron dynamics in C60 clusters within the Time Dependent Thomas Fermi method in the frame of jellium model. The results regarding the optical spectrum are in good agreement with the experimental data, our simulations being able to reproduce both resonances from 20eV and 40eV . We compare also, the results with those from other theoretical approaches and investigate the implications of quantum effects including exchange-correlation corrections, or gradient corrections from a Weizsacker term. The nature of the second resonance is studied using transition densities and phase analysis and interpreted as being a collective surface plasmon

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

    Science.gov (United States)

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

    1988-01-01

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

  4. Time-dependent Hartree-Fock Study of Octupole Vibrations in doubly magic nuclei

    CERN Document Server

    Simenel, C; Vo-Phuoc, K

    2016-01-01

    Octupole vibrations are studied in some doubly magic nuclei using the time-dependent Hartree-Fock (TDHF) theory with a Skyrme energy density functional. Through the use of the linear response theory, the energies and transition amplitudes of the low-lying vibrational modes for each of the nuclei were determined. Energies were found to be close to experimental results. However, transition amplitudes, quantified by the deformation parameter $\\beta_3$, are underestimated by TDHF. A comparison with single-particle excitations on the Hartree-Fock ground-state shows that the collective octupole vibrations have their energy lowered due to attractive RPA residual interaction.

  5. Time-dependent Hartree-Fock studies of the dynamical fusion threshold

    Directory of Open Access Journals (Sweden)

    Nakatsukasa Takashi

    2012-12-01

    Full Text Available A microscopic description of dynamical fusion threshold in heavy ion collisions is performed in the framework of time-dependent Hartree-Fock (TDHF theory using Skyrme energy density functional (EDF. TDHF fusion threshold is in a better agreement with experimental fusion barrier. We find that the onset of extra push lies at the effective fissility 33, which is consistent with the prediction of Swiatecki’s macroscopic model. The extra push energy in our TDHF simulation is systematically smaller than the prediction in macroscopic model. The important dynamical effects and the way to fit the parameter might be responsible for the different results.

  6. Cummins/Tacom advanced adiabatic engine

    Energy Technology Data Exchange (ETDEWEB)

    Kamo, R.; Bryzik, W.

    1984-01-01

    Cummins Engine Company, Inc. and the U.S. Army have been jointly developing an adiabatic turbocompound engine during the last nine years. Although progress in the early years was slow, recent developments in the field of advanced ceramics have made it possible to make steady progress. It is now possible to reconsider the temperature limitation imposed on current heat engines and its subsequent influence on higher engine efficiency when using an exhaust energy utilization system. This paper presents an adiabatic turbocompound diesel engine concept in which high-performance ceramics are used in its design. The adiabatic turbocompound engine will enable higher operating temperatures, reduced heat loss, and higher exhaust energy recovery, resulting in higher thermal engine efficiency. This paper indicates that the careful selection of ceramics in engine design is essential. Adiabatic engine materials requirements are defined and the possible ceramic materials which will satisfy these requirements are identified. Examples in design considerations of engine components are illustrated. In addition to these important points, the use of ceramic coatings in the design of engine components. The first generation adiabatic engine with ceramic coatings is described. The advanced adiabatic engine with minimum friction features utilizaing ceramics is also presented. The advanced ceramic turbocharger turbine rotor as well as the oilless ceramic bearing design is described. Finally, the current status of the advanced adiabatic engine program culminating in the AA750 V-8 adiabatic engine is presented.

  7. Kinetic processes determining the time dependence of vuv emission in He

    International Nuclear Information System (INIS)

    We present an interpretation of the data by Bartell, Hurst, and Wagner (BHW) on the time resolved vuv emission from He excited by pulses of fast charged particles. Here we argue that the very large term, linear in pressure, observed in the decay rate of the He(2 1P) population represents He(2 1P) + He(11S) →He(2 1S) + He(1 1S) and that the dominant mechanism for this reaction is strong rotational coupling of the adiabatic states 1Pi/subg/(1 1S+2 1P) and 1Σ+/subg/(1 1S+2 1S) in the region of internuclear separation near the potential curve crossing at Rapprox. =2.04 A. The accurate prediction of the reaction rate, together with the fact that no other singlet states appear accessible at room temperature, leads to the conclusion that in nearly pure He most of the large He(2 1P) population is converted to He(2 1S) either by radiative transitions, the two-body process described above, or by the related predissociation of B 1Pi/subg/(1 1S+2 1P) when the molecule is formed in a high vibrational state. Thus, most of the continuum radiation comes from the A 1Σ+/subu/ and possibly the D 1Σ+/subu/ molecules, and the time dependence of radiation from the A 1Σ+/subu/ molecule is rate-limited by decay of He(2 1S) by various collisional processes. (auth)

  8. Adiabatic quantum pump in a zigzag graphene nanoribbon junction

    Institute of Scientific and Technical Information of China (English)

    张林

    2015-01-01

    The adiabatic electron transport is theoretically studied in a zigzag graphene nanoribbon (ZGNR) junction with two time-dependent pumping electric fields. By modeling a ZGNR p–n junction and applying the Keldysh Green’s function method, we find that a pumped charge current is flowing in the device at a zero external bias, which mainly comes from the photon-assisted tunneling process and the valley selection rule in an even-chain ZGNR junction. The pumped charge current and its ON and OFF states can be efficiently modulated by changing the system parameters such as the pumping frequency, the pumping phase difference, and the Fermi level. A ferromagnetic ZGNR device is also studied to generate a pure spin current and a fully polarized spin current due to the combined spin pump effect and the valley valve effect. Our finding might pave the way to manipulate the degree of freedom of electrons in a graphene-based electronic device.

  9. Adiabatic Dynamics of Edge Waves in Photonic Graphene

    CERN Document Server

    Ablowitz, M J; Ma, Y -P

    2014-01-01

    The propagation of localized edge modes in photonic honeycomb lattices, formed from an array of adiabatically varying periodic helical waveguides, is considered. Asymptotic analysis leads to an explicit description of the underlying dynamics. Depending on parameters, edge states can exist over an entire period or only part of a period; in the latter case an edge mode can effectively disintegrate and scatter into the bulk. In the presence of nonlinearity, a `time'-dependent one-dimensional nonlinear Schr\\"odinger (NLS) equation describes the envelope dynamics of edge modes. When the average of the `time varying' coefficients yields a focusing NLS equation, soliton propagation is exhibited. For both linear and nonlinear systems, certain long lived traveling modes with minimal backscattering are found; they exhibit properties of topologically protected states.

  10. Shortcut to adiabatic gate teleportation

    Science.gov (United States)

    Santos, Alan C.; Silva, Raphael D.; Sarandy, Marcelo S.

    2016-01-01

    We introduce a shortcut to the adiabatic gate teleportation model of quantum computation. More specifically, we determine fast local counterdiabatic Hamiltonians able to implement teleportation as a universal computational primitive. In this scenario, we provide the counterdiabatic driving for arbitrary n -qubit gates, which allows to achieve universality through a variety of gate sets. Remarkably, our approach maps the superadiabatic Hamiltonian HSA for an arbitrary n -qubit gate teleportation into the implementation of a rotated superadiabatic dynamics of an n -qubit state teleportation. This result is rather general, with the speed of the evolution only dictated by the quantum speed limit. In particular, we analyze the energetic cost for different Hamiltonian interpolations in the context of the energy-time complementarity.

  11. Adiabatic quantum optimization with qudits

    CERN Document Server

    Amin, M H S; Smith, Peter

    2011-01-01

    Most realistic solid state devices considered as qubits are not true two-state systems but multi-level systems. They can approximately be considered as qubits only if the energy separation of the upper energy levels from the lowest two is very large. If this condition is not met, the upper states may affect the evolution and therefore cannot be neglected. Here, we consider devices with double-well potential as basic logical elements, and study the effect of higher energy levels, beyond the lowest two, on adiabatic quantum optimization. We show that the extra levels can be modeled by adding additional (ancilla) qubits coupled to the original (logical) qubits. The presence of these levels is shown to have no effect on the final ground state. We also study their influence on the minimum gap for a set of 8-qubit spin glass instances.

  12. On a Nonlinear Model in Adiabatic Evolutions

    Science.gov (United States)

    Sun, Jie; Lu, Song-Feng

    2016-08-01

    In this paper, we study a kind of nonlinear model of adiabatic evolution in quantum search problem. As will be seen here, for this problem, there always exists a possibility that this nonlinear model can successfully solve the problem, while the linear model can not. Also in the same setting, when the overlap between the initial state and the final stare is sufficiently large, a simple linear adiabatic evolution can achieve O(1) time efficiency, but infinite time complexity for the nonlinear model of adiabatic evolution is needed. This tells us, it is not always a wise choice to use nonlinear interpolations in adiabatic algorithms. Sometimes, simple linear adiabatic evolutions may be sufficient for using. Supported by the National Natural Science Foundation of China under Grant Nos. 61402188 and 61173050. The first author also gratefully acknowledges the support from the China Postdoctoral Science Foundation under Grant No. 2014M552041

  13. Time-dependent effect in green synthesis of silver nanoparticles

    Directory of Open Access Journals (Sweden)

    Darroudi M

    2011-04-01

    Full Text Available Majid Darroudi1,2, Mansor Bin Ahmad3, Reza Zamiri4, AK Zak5, Abdul Halim Abdullah1,3, Nor Azowa Ibrahim31Advanced Materials and Nanotechnology Laboratory, Institute of Advanced Technology (ITMA, Universiti Putra Malaysia, Selangor, Malaysia; 2Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, Iran; 3Department of Chemistry, 4Department of Physics, Faculty of Science, Universiti Putra Malaysia, Selangor, Malaysia; 5Low Dimensional Materials Research Center, Department of Physics, Faculty of Science, University of Malaya, Kuala Lumpur, MalaysiaAbstract: The application of “green” chemistry rules to nanoscience and nanotechnology is very important in the preparation of various nanomaterials. In this work, we successfully developed an eco-friendly chemistry method for preparing silver nanoparticles (Ag-NPs in natural polymeric media. The colloidal Ag-NPs were synthesized in an aqueous solution using silver nitrate, gelatin, and glucose as a silver precursor, stabilizer, and reducing agent, respectively. The properties of synthesized colloidal Ag-NPs were studied at different reaction times. The ultraviolet-visible (UV-vis spectra were in excellent agreement with the obtained nanostructure studies performed by transmission electron microscopy (TEM and their size distributions. The prepared samples were also characterized by X-ray diffraction (XRD and atomic force microscopy (AFM. The use of eco-friendly reagents, such as gelatin and glucose, provides green and economic attributes to this work.Keywords: silver nanoparticles, gelatin, green chemistry, time-dependent effect, ultraviolet-visible spectra

  14. The screw dynamo in a time-dependent pipe flow

    CERN Document Server

    Dobler, W; Stepanov, R; Dobler, Wolfgang; Frick, Peter; Stepanov, Rodion

    2003-01-01

    The kinematic dynamo problem is investigated for the flow of a conducting fluid in a cylindrical, periodic tube with conducting walls. The methods used are an eigenvalue analysis of the steady regime, and the three-dimensional solution of the time-dependent induction equation. The configuration and parameters considered here are close to those of a dynamo experiment planned in Perm, which will use a torus-shaped channel. We find growth of an initial magnetic field by more than 3 orders of magnitude. Marked field growth can be obtained if the braking time is less than 0.2 s and only one diverter is used in the channel. The structure of the seed field has a strong impact on the field amplification factor. The generation properties can be improved by adding ferromagnetic particles to the fluid in order to increase its relative permeability,but this will not be necessary for the success of the dynamo experiment. For higher magnetic Reynolds numbers, the nontrivial evolution of different magnetic modes limits the ...

  15. Physical implementation of pair-based spike timing dependent plasticity

    International Nuclear Information System (INIS)

    Full text: Objective Spike-timing-dependent plasticity (STOP) is one of several plasticity rules which leads to learning and memory in the brain. STOP induces synaptic weight changes based on the timing of the pre- and post-synaptic neurons. A neural network which can mimic the adaptive capability of biological brains in the temporal domain, requires the weight of single connections to be altered by spike timing. To physically realise this network into silicon, a large number of interconnected STOP circuits on the same substrate is required. This imposes two significant limitations in terms of power and area. To cover these limitations, very large scale integrated circuit (VLSI) technology provides attractive features in terms of low power and small area requirements. An example is demonstrated by (lndiveli et al. 2006). The objective of this paper is to present a new implementation of the STOP circuit which demonstrates better power and area in comparison to previous implementations. Methods The proposed circuit uses complementary metal oxide semiconductor (CMOS) technology as depicted in Fig. I. The synaptic weight can be stored on a capacitor and charging/discharging current can lead to potentiation and depression. HSpice simulation results demonstrate that the average power, peak power, and area of the proposed circuit have been reduced by 6, 8 and 15%, respectively, in comparison with Indiveri's implementation. These improvements naturally lead to packing more STOP circuits onto the same substrate, when compared to previous proposals. Hence, this new implementation is quite interesting for real-world large neural networks.

  16. Time-dependent histamine release from stored human blood products

    DEFF Research Database (Denmark)

    Nielsen, Hans Jørgen; Edvardsen, L; Vangsgaard, K;

    1996-01-01

    storage. Whole blood (six units), plasma-reduced whole blood (six units), and plasma- and buffy coat-reduced (saline-adenine-glucose-mannitol) (SAGM) blood (six units) from unpaid healthy donors were stored in the blood bank for 35 days at 4 degrees C. Plasma histamine and total cell-bound histamine......Perioperative transfusion of whole blood has been shown to amplify trauma-induced immunosuppression, which could be attenuated by perioperative administration of histamine2 receptor antagonists. Supernatants from different blood products were, therefore, analysed for histamine content during.......0 (range 176.0-910.0) nmol/l in whole blood and 475.0 (range 360.0-1560.0) nmol/l in plasma-reduced whole blood, while it was undetectable in SAGM blood. Spontaneous histamine release increased in a time-dependent manner from a median of 6.7 (range 2.2-17.4) nmol/l at the time of storage to 175.0 (range 33...

  17. Efficient Design of Triplet Based Spike-Timing Dependent Plasticity

    CERN Document Server

    Azghadi, Mostafa Rahimi; Iannella, Nicolangelo; Abbott, Derek

    2012-01-01

    Spike-Timing Dependent Plasticity (STDP) is believed to play an important role in learning and the formation of computational function in the brain. The classical model of STDP which considers the timing between pairs of pre-synaptic and post-synaptic spikes (p-STDP) is incapable of reproducing synaptic weight changes similar to those seen in biological experiments which investigate the effect of either higher order spike trains (e.g. triplet and quadruplet of spikes), or, simultaneous effect of the rate and timing of spike pairs on synaptic plasticity. In this paper, we firstly investigate synaptic weight changes using a p-STDP circuit and show how it fails to reproduce the mentioned complex biological experiments. We then present a new STDP VLSI circuit which acts based on the timing among triplets of spikes (t-STDP) that is able to reproduce all the mentioned experimental results. We believe that our new STDP VLSI circuit improves upon previous circuits, whose learning capacity exceeds current designs due ...

  18. Time-dependent motor properties of multipedal molecular spiders

    Science.gov (United States)

    Samii, Laleh; Blab, Gerhard A.; Bromley, Elizabeth H. C.; Linke, Heiner; Curmi, Paul M. G.; Zuckermann, Martin J.; Forde, Nancy R.

    2011-09-01

    Molecular spiders are synthetic biomolecular walkers that use the asymmetry resulting from cleavage of their tracks to bias the direction of their stepping motion. Using Monte Carlo simulations that implement the Gillespie algorithm, we investigate the dependence of the biased motion of molecular spiders, along with binding time and processivity, on tunable experimental parameters, such as number of legs, span between the legs, and unbinding rate of a leg from a substrate site. We find that an increase in the number of legs increases the spiders’ processivity and binding time but not their mean velocity. However, we can increase the mean velocity of spiders with simultaneous tuning of the span and the unbinding rate of a spider leg from a substrate site. To study the efficiency of molecular spiders, we introduce a time-dependent expression for the thermodynamic efficiency of a molecular motor, allowing us to account for the behavior of spider populations as a function of time. Based on this definition, we find that spiders exhibit transient motor function over time scales of many hours and have a maximum efficiency on the order of 1%, weak compared to other types of molecular motors.

  19. Aspects Of Time-dependent Solutions Of String Theory

    CERN Document Server

    Fabinger, M

    2004-01-01

    Most of our present knowledge of string theory pertains to time-independent backgrounds. Time-dependent backgrounds are in general much harder to understand, and pose a number of interesting questions. In the first part of this dissertation, we study light- like singularities in string theory. We discuss physical properties of the parabolic orbifold and the null-brane orbifold of Minkowski space, and we show how a large class of light-like singularities gets repaired by string worldsheet instantons. The second part of the dissertation is devoted to the study of physical systems related to double analytic continuations of black holes. In particular, we discuss M-theory compactified on a non-supersymmetric interval, which can decay by nucleation of bubbles of nothing. We also study the evolution of spacetimes obtained by a double analytic continuation of Kerr black holes. We compute particle creation in these spacetimes, and explain its relation to non-local deformations of the string worldsheet action. The mai...

  20. Recovery of time-dependent volatility in option pricing model

    Science.gov (United States)

    Deng, Zui-Cha; Hon, Y. C.; Isakov, V.

    2016-11-01

    In this paper we investigate an inverse problem of determining the time-dependent volatility from observed market prices of options with different strikes. Due to the non linearity and sparsity of observations, an analytical solution to the problem is generally not available. Numerical approximation is also difficult to obtain using most of the existing numerical algorithms. Based on our recent theoretical results, we apply the linearisation technique to convert the problem into an inverse source problem from which recovery of the unknown volatility function can be achieved. Two kinds of strategies, namely, the integral equation method and the Landweber iterations, are adopted to obtain the stable numerical solution to the inverse problem. Both theoretical analysis and numerical examples confirm that the proposed approaches are effective. The work described in this paper was partially supported by a grant from the Research Grant Council of the Hong Kong Special Administrative Region (Project No. CityU 101112) and grants from the NNSF of China (Nos. 11261029, 11461039), and NSF grants DMS 10-08902 and 15-14886 and by Emylou Keith and Betty Dutcher Distinguished Professorship at the Wichita State University (USA).

  1. Time-dependent radiation dose simulations during interplanetary space flights

    Science.gov (United States)

    Dobynde, Mikhail; Shprits, Yuri; Drozdov, Alexander; Hoffman, Jeffrey; Li, Ju

    2016-07-01

    Space radiation is one of the main concerns in planning long-term interplanetary human space missions. There are two main types of hazardous radiation - Solar Energetic Particles (SEP) and Galactic Cosmic Rays (GCR). Their intensities and evolution depend on the solar activity. GCR activity is most enhanced during solar minimum, while the most intense SEPs usually occur during the solar maximum. SEPs are better shielded with thick shields, while GCR dose is less behind think shields. Time and thickness dependences of the intensity of these two components encourage looking for a time window of flight, when radiation intensity and dose of SEP and GCR would be minimized. In this study we combine state-of-the-art space environment models with GEANT4 simulations to determine the optimal shielding, geometry of the spacecraft, and launch time with respect to the phase of the solar cycle. The radiation environment was described by the time-dependent GCR model, and the SEP spectra that were measured during the period from 1990 to 2010. We included gamma rays, electrons, neutrons and 27 fully ionized elements from hydrogen to nickel. We calculated the astronaut's radiation doses during interplanetary flights using the Monte-Carlo code that accounts for the primary and the secondary radiation. We also performed sensitivity simulations for the assumed spacecraft size and thickness to find an optimal shielding. In conclusion, we present the dependences of the radiation dose as a function of launch date from 1990 to 2010, for flight durations of up to 3 years.

  2. Distributed energy storage: Time-dependent tree flow design

    Science.gov (United States)

    Bejan, A.; Ziaei, S.; Lorente, S.

    2016-05-01

    This article proposes "distributed energy storage" as a basic design problem of distributing energy storage material on an area. The energy flows by fluid flow from a concentrated source to points (users) distributed equidistantly on the area. The flow is time-dependent. Several scenarios are analyzed: sensible-heat storage, latent-heat storage, exergy storage vs energy storage, and the distribution of a finite supply of heat transfer surface between the source fluid and the distributed storage material. The chief conclusion is that the finite amount of storage material should be distributed proportionally with the distribution of the flow rate of heating agent arriving on the area. The total time needed by the source stream to "invade" the area is cumulative (the sum of the storage times required at each storage site) and depends on the energy distribution paths and the sequence in which the users are served by the source stream. Directions for future designs of distributed storage and retrieval are outlined in the concluding section.

  3. Experimental quantum cosmology in time-dependent optical media

    CERN Document Server

    Westerberg, N; Belgiorno, F; Piazza, F Dalla; Faccio, D

    2014-01-01

    It is possible to construct artificial spacetime geometries for light by using intense laser pulses that modify the spatiotemporal properties of an optical medium. Here we theoretically investigate experimental possibilities for studying spacetime metrics of the form $\\textrm{d}s^2=c^2\\textrm{d}t^2-\\eta(t)^2\\textrm{d}x^2$. By tailoring the laser pulse shape and medium properties, it is possible to create a refractive index variation $n=n(t)$ that can be identified with $\\eta(t)$. Starting from a perturbative solution to a generalised Hopfield model for the medium described by an $n=n(t)$ we provide estimates for the number of photons generated by the time-dependent spacetime. The simplest example is that of a uniformly varying $\\eta(t)$ that therefore describes the Robertson-Walker metric, i.e. a cosmological expansion. The number of photon pairs generated in experimentally feasible conditions appears to be extremely small. However, large photon production can be obtained by periodically modulating the medium...

  4. Modeling of time dependent subsidence for coal and ore deposits

    Institute of Scientific and Technical Information of China (English)

    Ryszard Hejmanowski

    2015-01-01

    Coal and ore underground mining generates subsidence and deformation of the land surface. Those defor-mations may cause damage to buildings and infrastructures. The environmental impact of subsidence will not be accepted in the future by the society in many countries. Especially there, where the mining regions are densely urbanized, the acceptance of the ground deformations decreases every year. The only solution is to limit the subsidence or its impact on the infrastructure. The first is not rentable for the mining industry, the second depends on the precise subsidence prediction and good preventing management involved in the mining areas. The precision of the subsidence prediction depends strictly on the mathematical model of the deformation phenomenon and on the uncertainty of the input data. The subsidence prediction in the geological conditions of the raw materials used to be made on the basis of numerical modeling or the stochastic models. A modified solution of the stochastic model by Knothe will be presented in the paper. The author focuses on the precise description of the deposit shape and on the time dependent displacements of the rock mass. A two parameters’ time function has been introduced in the algorithm.

  5. Translation invariant time-dependent solutions to massive gravity II

    CERN Document Server

    Mourad, J

    2014-01-01

    This paper is a sequel to arXiv:1310.6560 [hep-th] and is also devoted to translation-invariant solutions of ghost-free massive gravity in its moving frame formulation. Here we consider a mass term which is linear in the vielbein (corresponding to a $\\beta_3$ term in the 4D metric formulation) in addition to the cosmological constant. We determine explicitly the constraints, and from the initial value formulation show that the time-dependent solutions can have singularities at a finite time. Although the constraints give, as in the $\\beta_1$ case, the correct number of degrees of freedom for a massive spin two field, we show that the lapse function can change sign at a finite time causing a singular time evolution. This is very different to the $\\beta_1$ case where time evolution is always well defined. We conclude that the $\\beta_3$ mass term can be pathological and should be treated with care.

  6. Time Dependent Hadronic Modeling of Flat Spectrum Radio Quasars

    CERN Document Server

    Diltz, Christopher; Fossati, Giovanni

    2015-01-01

    We introduce a new time-dependent lepto-hadronic model for blazar emission that takes into account the radiation emitted by secondary particles, such as pions and muons, from photo hadronic interactions. Starting from a baseline parameter set guided by a fit to the spectral energy distribution of the blazar 3C 279, we perform a parameter study to investigate the effects of perturbations of the input parameters to mimic different flaring events to study the resulting lightcurves in the optical, X-ray, high energy (HE: E > 100 MeV) and very-high-energy (VHE: E > 100 GeV) gamma-rays as well as the neutrino emission associated with charged-pion and muon decay. We find that flaring events from an increase in the efficiency of Fermi II acceleration will produce a positive correlation between all bandpasses and a marked plateau in the HE gamma-ray lightcurve. We also predict a distinctive dip in the HE lightcurve for perturbations caused by a change in the proton injection spectral index. These plateaus / dips could...

  7. Time dependent Schrödinger equation for black hole evaporation: No information loss

    International Nuclear Information System (INIS)

    In 1976 S. Hawking claimed that “Because part of the information about the state of the system is lost down the hole, the final situation is represented by a density matrix rather than a pure quantum state”. This was the starting point of the popular “black hole (BH) information paradox”. In a series of papers, together with collaborators, we naturally interpreted BH quasi-normal modes (QNMs) in terms of quantum levels discussing a model of excited BH somewhat similar to the historical semi-classical Bohr model of the structure of a hydrogen atom. Here we explicitly write down, for the same model, a time dependent Schrödinger equation for the system composed by Hawking radiation and BH QNMs. The physical state and the correspondent wave function are written in terms of a unitary evolution matrix instead of a density matrix. Thus, the final state results to be a pure quantum state instead of a mixed one. Hence, Hawking’s claim is falsified because BHs result to be well defined quantum mechanical systems, having ordered, discrete quantum spectra, which respect ’t Hooft’s assumption that Schrödinger equations can be used universally for all dynamics in the universe. As a consequence, information comes out in BH evaporation in terms of pure states in a unitary time dependent evolution. In Section 4 of this paper we show that the present approach permits also to solve the entanglement problem connected with the information paradox

  8. Time-dependent particle acceleration in supernova remnants in different environments

    CERN Document Server

    Schure, K M; Keppens, R; Vink, Jacco

    2010-01-01

    We simulate time-dependent particle acceleration in the blast wave of a young supernova remnant (SNR), using a Monte Carlo approach for the diffusion and acceleration of the particles, coupled to an MHD code. We calculate the distribution function of the cosmic rays concurrently with the hydrodynamic evolution of the SNR, and compare the results with those obtained using simple steady-state models. The surrounding medium into which the supernova remnant evolves turns out to be of great influence on the maximum energy to which particles are accelerated. In particular, a shock going through a $\\rho \\propto r^{-2}$ density profile causes acceleration to typically much higher energies than a shock going through a medium with a homogeneous density profile. We find systematic differences between steady-state analytical models and our time-dependent calculation in terms of spectral slope, maximum energy, and the shape of the cut-off of the particle spectrum at the highest energies. We also find that, provided that t...

  9. Time dependent Schrödinger equation for black hole evaporation: No information loss

    Energy Technology Data Exchange (ETDEWEB)

    Corda, Christian, E-mail: cordac.galilei@gmail.com

    2015-02-15

    In 1976 S. Hawking claimed that “Because part of the information about the state of the system is lost down the hole, the final situation is represented by a density matrix rather than a pure quantum state”. This was the starting point of the popular “black hole (BH) information paradox”. In a series of papers, together with collaborators, we naturally interpreted BH quasi-normal modes (QNMs) in terms of quantum levels discussing a model of excited BH somewhat similar to the historical semi-classical Bohr model of the structure of a hydrogen atom. Here we explicitly write down, for the same model, a time dependent Schrödinger equation for the system composed by Hawking radiation and BH QNMs. The physical state and the correspondent wave function are written in terms of a unitary evolution matrix instead of a density matrix. Thus, the final state results to be a pure quantum state instead of a mixed one. Hence, Hawking’s claim is falsified because BHs result to be well defined quantum mechanical systems, having ordered, discrete quantum spectra, which respect ’t Hooft’s assumption that Schrödinger equations can be used universally for all dynamics in the universe. As a consequence, information comes out in BH evaporation in terms of pure states in a unitary time dependent evolution. In Section 4 of this paper we show that the present approach permits also to solve the entanglement problem connected with the information paradox.

  10. Neutrino oscillation and expected event rate of supernova neutrinos in the adiabatic explosion model

    International Nuclear Information System (INIS)

    We study how the influence of the shock wave appears in neutrino oscillations and the neutrino spectrum by using the density profile of the adiabatic explosion model of a core-collapse supernova, which is calculated in an implicit Lagrangian code for general relativistic spherical hydrodynamics. We calculate expected event rates of neutrino detection at Super-Kamiokande (SK) and Sudbury Neutrino Observatory (SNO) for various θ13 values and both normal and inverted hierarchies. The predicted event rates of νe and νe depend on the mixing angle θ13 for the inverted and normal mass hierarchies, respectively, and the influence of the shock wave appears for about 2-8 s when sin22θ13 is larger than 10-3. These neutrino signals for the shock-wave propagation is decreased by e in inverted hierarchy (SK) or by e in normal hierarchy (SNO) compared with the case without shock. The obtained ratio of the total event for high-energy neutrinos (20 MeVIEEνIE60 MeV) to low-energy neutrinos (5 MeV νIE20 MeV) is consistent with the previous studies in schematic semianalytic or other hydrodynamic models of the shock propagation. The time dependence of the calculated ratio of the event rates of high-energy neutrinos to the event rates of low-energy neutrinos is a very useful observable which is sensitive to θ13 and mass hierarchies. Namely, the time-dependent ratio shows a clearer signal of the shock-wave propagation that exhibits a remarkable decrease by at most a factor of ∼2 for νe in inverted hierarchy (SK), whereas it exhibits a smaller change by ∼10% for νe in normal hierarchy (SNO). Observing the time-dependent high-energy to low-energy ratio of the neutrino events thus would provide a piece of very useful information to constrain θ13 and mass hierarchy and eventually help understand how the shock wave propagates inside the star.

  11. Problem-free time-dependent variational principle for open quantum systems

    CERN Document Server

    Joubert-Doriol, Loic

    2015-01-01

    Methods of quantum nuclear wave-function dynamics have become very efficient in simulating large isolated systems using the time-dependent variational principle (TDVP). However, a straightforward extension of the TDVP to the density matrix framework gives rise to methods that do not conserve the energy in the isolated system limit and the total system population for open systems where only energy exchange with the environment is allowed. These problems arise when the system density is in a mixed state and is simulated using an incomplete basis. Thus, the basis set incompleteness, which is inevitable in practical calculations, creates artificial channels for energy and population dissipation. To overcome this unphysical behavior, we have introduced a constrained Lagrangian formulation of TDVP applied to the non-stochastic open system Schrodinger equation (NOSSE) [L. Joubert-Doriol, I. G. Ryabinkin, and A. F. Izmaylov, J. Chem. Phys. 141, 234112 (2014)]. While our formulation can be applied to any variational a...

  12. Adiabaticity and gravity theory independent conservation laws for cosmological perturbations

    Science.gov (United States)

    Romano, Antonio Enea; Mooij, Sander; Sasaki, Misao

    2016-04-01

    We carefully study the implications of adiabaticity for the behavior of cosmological perturbations. There are essentially three similar but different definitions of non-adiabaticity: one is appropriate for a thermodynamic fluid δPnad, another is for a general matter field δPc,nad, and the last one is valid only on superhorizon scales. The first two definitions coincide if cs2 = cw2 where cs is the propagation speed of the perturbation, while cw2 = P ˙ / ρ ˙ . Assuming the adiabaticity in the general sense, δPc,nad = 0, we derive a relation between the lapse function in the comoving slicing Ac and δPnad valid for arbitrary matter field in any theory of gravity, by using only momentum conservation. The relation implies that as long as cs ≠cw, the uniform density, comoving and the proper-time slicings coincide approximately for any gravity theory and for any matter field if δPnad = 0 approximately. In the case of general relativity this gives the equivalence between the comoving curvature perturbation Rc and the uniform density curvature perturbation ζ on superhorizon scales, and their conservation. This is realized on superhorizon scales in standard slow-roll inflation. We then consider an example in which cw =cs, where δPnad = δPc,nad = 0 exactly, but the equivalence between Rc and ζ no longer holds. Namely we consider the so-called ultra slow-roll inflation. In this case both Rc and ζ are not conserved. In particular, as for ζ, we find that it is crucial to take into account the next-to-leading order term in ζ's spatial gradient expansion to show its non-conservation, even on superhorizon scales. This is an example of the fact that adiabaticity (in the thermodynamic sense) is not always enough to ensure the conservation of Rc or ζ.

  13. Prandtl-Ishlinskii hysteresis models for complex time dependent hysteresis nonlinearities

    Energy Technology Data Exchange (ETDEWEB)

    Al Janaideh, Mohammad, E-mail: aljanaideh@gmail.com [Department of Mechatronics Engineering, University of Jordan, Amman (Jordan); Krejci, Pavel, E-mail: krejci@math.cas.cz [Mathematical Institute, Academy of Sciences of the Czech Republic, Zitna 25, CZ-11567 Praha 1 (Czech Republic)

    2012-05-01

    We introduce a new class of time dependent hysteresis models by combining the time dependent Prandtl-Ishlinskii model with functional nonlinearities. This combination improves the capability of the time dependent Prandtl-Ishlinskii model to characterize a class of complex time dependent hysteresis nonlinearities in smart actuators. The analytical inversion for the proposed time dependent hysteresis model is also presented in order to extend the inversion algorithm of the inverse time dependent Prandtl-Ishlinskii model for a class of complex time dependent hysteresis nonlinearities.

  14. Time-dependent simulations of a Compact Ignition Tokamak

    International Nuclear Information System (INIS)

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

  15. Time dependent atomic processes in discharge produced low Z plasma

    Science.gov (United States)

    Yuyama, M.; Sasaki, T.; Horioka, K.; Kawamura, T.

    2008-05-01

    The z-pinch simulation have been performed with magneto-hydro dynamics and atomic population kinetics codes. A factor associated with transient atomic processes was proposed. The atomic transient degrees of dopant lithium in hydrogen plasma were calculated with initial plasma densities of 1.0 × 1016 ~ 5.0 × 1017cm-3. The higher initial plasma density is, the lower is the transient degree generally. It is also found that the transient properties of the atomic processes are sensitive to ionization energy and electron temperature.

  16. Time-dependent ARMA modeling of genomic sequences

    Directory of Open Access Journals (Sweden)

    Schonfeld Dan

    2008-08-01

    Full Text Available Abstract Background Over the past decade, many investigators have used sophisticated time series tools for the analysis of genomic sequences. Specifically, the correlation of the nucleotide chain has been studied by examining the properties of the power spectrum. The main limitation of the power spectrum is that it is restricted to stationary time series. However, it has been observed over the past decade that genomic sequences exhibit non-stationary statistical behavior. Standard statistical tests have been used to verify that the genomic sequences are indeed not stationary. More recent analysis of genomic data has relied on time-varying power spectral methods to capture the statistical characteristics of genomic sequences. Techniques such as the evolutionary spectrum and evolutionary periodogram have been successful in extracting the time-varying correlation structure. The main difficulty in using time-varying spectral methods is that they are extremely unstable. Large deviations in the correlation structure results from very minor perturbations in the genomic data and experimental procedure. A fundamental new approach is needed in order to provide a stable platform for the non-stationary statistical analysis of genomic sequences. Results In this paper, we propose to model non-stationary genomic sequences by a time-dependent autoregressive moving average (TD-ARMA process. The model is based on a classical ARMA process whose coefficients are allowed to vary with time. A series expansion of the time-varying coefficients is used to form a generalized Yule-Walker-type system of equations. A recursive least-squares algorithm is subsequently used to estimate the time-dependent coefficients of the model. The non-stationary parameters estimated are used as a basis for statistical inference and biophysical interpretation of genomic data. In particular, we rely on the TD-ARMA model of genomic sequences to investigate the statistical properties and

  17. A history of spike-timing-dependent plasticity

    Directory of Open Access Journals (Sweden)

    Henry eMarkram

    2011-08-01

    Full Text Available How learning and memory is achieved in the brain is a central question in neuroscience research. Key to today’s research into information storage in the brain is the concept of synaptic plasticity, a notion that has been heavily influenced by Donald Hebb’s 1949 postulate. Hebb conjectured that repeatedly and persistently coactive cells should increase connective strength among populations of interconnected neurons as a means of storing a memory trace, also known as an engram. Hebb certainly was not the first to make such a conjecture, as we show in this history. Nevertheless, literally thousands of studies into the classical frequency-dependent paradigm of cellular learning rules were directly inspired by the Hebbian postulate. But in more recent years, a novel concept in cellular learning has emerged, where temporal order instead of frequency is emphasized. This new learning paradigm — known as Spike-Timing-Dependent Plasticity, or STDP — has rapidly gained tremendous interest, perhaps because of its combination of elegant simplicity, biological plausibility, and computational power. But what are the roots of today’s STDP concept? Here, we discuss several centuries of diverse thinking, beginning with philosophers such as Aristotle, Locke and Ribot, traversing e.g. Lugaro’s plasticità and Rosenblatt’s Perceptron, and culminating with the discovery of STDP. We highlight interactions between theoretical and experimental fields, showing how discoveries sometimes occurred in parallel, seemingly without much knowledge of the other field, and sometimes via concrete back-and-forth communication. We point out where the future directions may lie, which includes interneuron STDP, the functional impact of STDP, its mechanisms and its neuromodulatory regulation, and the linking of STDP to the developmental formation and continuous plasticity of neuronal networks.

  18. Time-dependent statistical failure of fiber networks.

    Science.gov (United States)

    Mattsson, Amanda; Uesaka, Tetsu

    2015-10-01

    Numerical simulations of time-dependent stochastic failure of fiber network have been performed by using a central-force, triangular lattice model. This two-dimensional (2D) network can be seen as the next level of structural hierarchy to fiber bundles, which have been investigated for many years both theoretically and numerically. Unlike fiber bundle models, the load sharing of the fiber network is determined by the network mechanics rather than a preassigned rule, and its failure is defined as the point of avalanche rather than the total fiber failure. We have assumed that the fiber in the network follows Coleman's probabilistic failure law [B. D. Coleman, J. Appl. Phys. 29, 968 (1958)] with the Weibull shape parameter β=1 (memory less fiber). Our interests are how the fiber-level probabilistic failure law is transformed into the one for the network and how the failure characteristics and disorders on the fiber level influence the network failure response. The simulation results showed that, with increasing the size of the network (N), weakest-link scaling (WLS) appeared and each lifetime distribution at a given size approximately followed Weibull distribution. However, the scaling behavior of the mean and the Weibull shape parameter clearly deviate from what we can predict from the WLS of Weibull distribution. We have found that a characteristic distribution function has, in fact, a double exponential form, not Weibull form. Accordingly, for the 2D network system, Coleman's probabilistic failure law holds but only approximately. Comparing the fiber and network failure properties, we found that the network structure induces an increase of the load sensitivity factor ρ (more brittle than fiber) and Weibull shape parameter β (less uncertainty of lifetime). Superimposed disorders on the fiber level reduce all these properties for the network. PMID:26565219

  19. Radionuclide transport in media with time-dependent properties

    International Nuclear Information System (INIS)

    Methods are developed for solving the transport equation for radionuclides moving in porous rock by hydrodynamic dispersion and advection. The unique nature of the problem arises from the long time interval over which the solutions are required, e.g., 106 yr, during which geological and climatic changes can radially alter the system properties, such as the retardation factor and the water velocity. In order to solve this problem, the authors have developed eigenfunction expansion methods which eliminate the spatial variable and thereby enable the time dependence to be incorporated explicitly. Various problems are considered, each based on two simple boundary conditions: (a) concentration is fixed at both ends of the layer and (b) a delta function impulsive source at one end. The convergence of the solutions is improved by a technique based on the Poisson sum formula which makes them readily tractable numerically over a wide range of practically interesting parameters. Some exact solutions are obtained for purely advective transport which are particularly useful as they are very general and lend themselves to a variety of analytical averaging techniques. Of considerable importance is the development of a stochastic averaging procedure to account for uncertainties in the parameters and onset of climate changes. The authors have illustrated the effects of averaging by application to a single layer with a delta input and one climatic change (switchtime). The switchtime is regarded as a random variable and averaged over lognormal and uniform distributions. They have considered the retardation factor as uniformly distributed between upper and lower bounds and give graphical results for the concentration as a function of time. Finally, they consider various developments of the method to multinuclide chains and multilayer systems. These studies are important for the design of nuclear waste repositories and also to establish guidelines for safety assessments

  20. Brain activity during interval timing depends on sensory structure.

    Science.gov (United States)

    Pfeuty, Micha; Ragot, Richard; Pouthas, Viviane

    2008-04-14

    Precise timing is crucial for accurate perception and action in the range of hundreds of milliseconds. One still unresolved question concerns the influence of sensory information content on timing mechanisms. Numerous studies have converged to suggest that the CNV (Contingent Negative Variation), a slow negative wave that develops between two events, notably reflects temporal processing of the interval between these two events. The present study aimed at investigating CNV activity in duration discrimination tasks using either filled (continuous tones) or empty intervals (silent periods bounded by two brief tones). Participants had to compare a test duration with a 600-ms standard. Time perception was markedly better in the 'empty' than in the 'filled' condition. Electrophysiological analyses performed on the longest test duration (794 ms) of the comparison phase revealed an effect of the sensory structure on both the CNV amplitude and CNV time-course. The CNV amplitude was larger for filled than for empty intervals, suggesting a superimposition of timing-dependent activity and sensory sustained activity. Furthermore, the CNV time-course paralleled the temporal structure of the memorized sensory event: for filled intervals, the CNV amplitude stopped increasing at 600 ms, i.e. the expected end of the continuous tone; for empty intervals, in contrast, the CNV amplitude precisely increased at 600 ms, i.e. the expected onset of the second brief tone. These results suggest that the CNV reflects the mental rehearsal of the memorized sensory event, in line with the idea that temporal processing in the sub-second range is based on sensory information.

  1. Reconsolidation of Motor Memories Is a Time-Dependent Process.

    Science.gov (United States)

    de Beukelaar, Toon T; Woolley, Daniel G; Alaerts, Kaat; Swinnen, Stephan P; Wenderoth, Nicole

    2016-01-01

    Reconsolidation is observed when a consolidated stable memory is recalled, which renders it transiently labile and requires re-stabilization. Motor memory reconsolidation has previously been demonstrated using a three-day design: on day 1 the memory is encoded, on day 2 it is reactivated and experimentally manipulated, and on day 3 memory strength is tested. The aim of the current study is to determine specific boundary conditions in order to consistently degrade motor memory through reconsolidation paradigms. We investigated a sequence tapping task (n = 48) with the typical three-day design and confirmed that reactivating the motor sequence briefly (10 times tapping the learned motor sequence) destabilizes the memory trace and makes it susceptible to behavioral interference. By systematically varying the time delay between memory reactivation and interference while keeping all other aspect constant we found that a short delay (i.e., 20 s) significantly decreased performance on day 3, whereas performance was maintained or small (but not significant) improvements were observed for longer delays (i.e., 60 s). We also tested a statistical model that assumed a linear effect of the different time delays (0 s, 20 s, 40 s, 60 s) on the performance changes from day 2 to day 3. This linear model revealed a significant effect consistent with the interpretation that increasing time delays caused a gradual change from performance degradation to performance conservation across groups. These findings indicate that re-stabilizing motor sequence memories during reconsolidation does not solely rely on additional motor practice but occurs with the passage of time. This study provides further support for the hypothesis that reconsolidation is a time-dependent process with a transition phase from destabilization to re-stabilization. PMID:27582698

  2. 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.

  3. Time-dependent viscoelastic properties along rat small intestine

    Institute of Scientific and Technical Information of China (English)

    James B Smith; Jing-Bo Zhao; Yan-Ling Dou; Hans Gregersen

    2005-01-01

    AIM: To measure the time-dependent (viscoelastic)behavior in the change of the small intestinal opening angle and to test how well the behavior could be described by the Kelvin model for a standard linear solid.METHODS: Segments from the duodenum, jejunum, and ileum were harvested from 10 female Wistar rats and the luminal diameter, wall thickness, and opening angleover time (θ(t)) were measured from rings cut from thesesegments.RESULTS: Morphometric variations were found along thesmall intestine with an increase in luminal area and adecrease in wall thickness from the duodenum to theileum. The opening angle obtained after 60 min washighest in the duodenum (220.8±12.9°) and decreasedalong the length of the intestine to 143.9±8.9° in the jejunum and 151.4±9.4° in the ileum. The change ofopening angle as a function of time, fitted well to theKelvin model using the equation θ(t)/θo = [1-ηexp (-λt)]after the ring was cut. The computed creep rate λ did notdiffer between the segments. Compared to constantcalculated from pig aorta and coronary artery, it showedthat α agreed well (within 5%), η was three times largerthan that for vascular tissue, and λ ranged ±40% from the value of the pig coronary artery and was a third of the value of pig aorta.CONCLUSION: The change of opening angle over timefor all the small intestine segments fits well to the standardlinear spring-dashpot model. This viscoelastic constantof the rat small intestine is fairly homogenous along itslength. The data obtained from this study add to a baseset of biomechanical data on the small intestine andprovide a reference state for comparison to other tissues,diseased intestinal tissue or intestinal tissue exposed todrugs or chemicals.

  4. Time-dependent stratification in the Gauthami-Godavari Estuary

    Digital Repository Service at National Institute of Oceanography (India)

    Rao, T.V.N.

    associated with the density driven flow. Destratification occurs around the high water slacks in the lower reaches fairly close to the mouth of the estuary. The variations in the fields of mass will strongly affect the response of the velocity field...

  5. Cosmological Models with Time Dependent G and A Coupling Scalars

    Institute of Scientific and Technical Information of China (English)

    N.Ibotombi Singh; S.Kiranmla Chanu; S.Surendra Singh

    2009-01-01

    A cosmological model in which the universe has its critical density and gravitational constants generalized as coupling scalars in Einstein's theory is considered.A general method of solving the field equations is given.An exact solution for matter distribution in cosmological models satisfying G = Go(R/Ro)n is presented.Corresponding physical interpretations of the cosmological solutions are also discussed.

  6. Partial evolution based local adiabatic quantum search

    Institute of Scientific and Technical Information of China (English)

    Sun Jie; Lu Song-Feng; Liu Fang; Yang Li-Ping

    2012-01-01

    Recently,Zhang and Lu provided a quantum search algorithm based on partial adiabatic evolution,which beats the time bound of local adiabatic search when the number of marked items in the unsorted database is larger than one.Later,they found that the above two adiabatic search algorithms had the same time complexity when there is only one marked item in the database.In the present paper,following the idea of Roland and Cerf [Roland J and Cerf N J 2002Phys.Rev.A 65 042308],if within the small symmetric evolution interval defined by Zhang et al.,a local adiabatic evolution is performed instead of the original “global” one,this “new” algorithm exhibits slightly better performance,although they are progressively equivalent with M increasing.In addition,the proof of the optimality for this partial evolution based local adiabatic search when M =1 is also presented.Two other special cases of the adiabatic algorithm obtained by appropriately tuning the evolution interval of partial adiabatic evolution based quantum search,which are found to have the same phenomenon above,are also discussed.

  7. Digital Waveguide Adiabatic Passage Part 2: Experiment

    CERN Document Server

    Ng, Vincent; Chaboyer, Zachary J; Nguyen, Thach; Dawes, Judith M; Withford, Michael J; Greentree, Andrew D; Steel, M J

    2016-01-01

    Using a femtosecond laser writing technique, we fabricate and characterise three-waveguide digital adiabatic passage devices, with the central waveguide digitised into five discrete waveguidelets. Strongly asymmetric behaviour was observed, devices operated with high fidelity in the counter-intuitive scheme while strongly suppressing transmission in the intuitive. The low differential loss of the digital adiabatic passage designs potentially offers additional functionality for adiabatic passage based devices. These devices operate with a high contrast ($>\\!90\\%$) over a 60~nm bandwidth, centered at $\\sim 823$~nm.

  8. TIME-DEPENDENT MORPHOLOGY OF POLYETHYLENE-POLYPROPYLENE BLENDS

    Institute of Scientific and Technical Information of China (English)

    Jun Li; Robert A.Shanks; Long Yu

    2002-01-01

    The effect of time-temperature treatment on morphology of polyethylene-polypropylene (PE-PP) blends wasstudied to establish a relationship between thermal history, morphology and mechanical properties. Polypropylene (PP)homopolymers were used to blend with various polyethylenes (PE), including high density polyethylene (HDPE), lowdensity polyethylene (LDPE), linear low density polyethylene (LLDPE), and very and ultra low density polyethylene(VLDPE and ULDPE). The majority of the blends were prepared at a ratio ofPE:PP = 80:20, while blends of PP and LLDPEwere prepared at various compositions. Thermal treatment was carried out at temperatures between the crystallizationtemperatures of PP and PEs to allow PP to crystallize first from the blends. On cooling further, PE crystallized too. A verydiffuse PP spherulite morphology in the PE matrix was formed in some partially miscible blends when PP was less than 20%by mass. Droplet-matrix structures were developed in other blends with either PP or PE as dispersed domains in a continuousmatrix, depending on the composition ratio. The scanning electron microscopy (SEM) images displayed a fibrillar structureof PP spherulite in the LLDPE-PP (80:20) and large droplets of PP in the HDPE-PP (80:20) blend, providing larger surfacearea and better bonding in the LLDPE-PP (80:20) blends. This explains why the blends with diffuse spherulite morphologyshowed greater improvement in tensile properties than droplet-matrix morphology blends after time-temperature treatment.

  9. Time-dependent H2 formation and protonation

    CERN Document Server

    Liszt, H S

    2009-01-01

    Methods: The microscopic equations of H2-formation and protonation are integrated numerically over time in such a manner that the overall structures evolve self-consistently under benign conditions. Results: The equilibrium H2 formation timescale in an H I cloud with N(H) ~ 4x10^{20}/cm^2 is 1-3 x 10^7 yr, nearly independent of the assumed density or H2 formation rate constant on grains, etc. Attempts to speed up the evolution of the H2-fraction would require densities well beyond the range usually considered typical of diffuse gas. The calculations suggest that, under benign, quiescent conditions, formation of H2 is favored in larger regions having moderate density, consistent with the rather high mean kinetic temperatures measured in H2, 70-80 K. Formation of H3+ is essentially complete when H2-formation equilibrates but the final abundance of H3+ appears more nearly at the very last instant. Chemistry in a weakly-molecular gas has particular properties so that the abundance patterns change appreciably as g...

  10. Thermoelectric Effects under Adiabatic Conditions

    Directory of Open Access Journals (Sweden)

    George Levy

    2013-10-01

    Full Text Available This paper investigates not fully explained voltage offsets observed by several researchers during the measurement of the Seebeck coefficient of high Z materials. These offsets, traditionally attributed to faulty laboratory procedures, have proven to have an irreducible component that cannot be fully eliminated in spite of careful laboratory procedures. In fact, these offsets are commonly observed and routinely subtracted out of commercially available Seebeck measurement systems. This paper offers a possible explanation based on the spontaneous formation of an adiabatic temperature gradient in the presence of a force field. The diffusion-diffusion heat transport mechanism is formulated and applied to predict two new thermoelectric effects. The first is the existence of a temperature gradient across a potential barrier in a semiconductor and the second is the Onsager reciprocal of the first, that is, the presence of a measureable voltage that arises across a junction when the temperature gradient is forced to zero by a thermal clamp. Suggested future research includes strategies for utilizing the new thermoelectric effects.

  11. Out-of-equilibrium density dynamics of a quenched fermionic system

    Science.gov (United States)

    Porta, S.; Gambetta, F. M.; Cavaliere, F.; Traverso Ziani, N.; Sassetti, M.

    2016-08-01

    Using a Luttinger liquid theory we investigate the time evolution of the particle density of a one-dimensional fermionic system with open boundaries and subject to a finite duration quench of the interparticle interaction. We provide analytical and asymptotic solutions to the unitary time evolution of the system, showing that both switching on and switching off the quench ramp create light-cone perturbations in the density. The post-quench dynamics is strongly affected by the interference between these two perturbations. In particular, we find that the discrepancy between the time-dependent density and the one obtained by a generalized Gibbs ensemble picture vanishes with an oscillatory behavior as a function of the quench duration, with local minima corresponding to a perfect overlap of the two light-cone perturbations. For adiabatic quenches, we also obtain a similar behavior in the approach of the generalized Gibbs ensemble density towards the one associated with the ground state of the final Hamiltonian.

  12. Some properties of adiabatic blast waves in preexisting cavities

    Science.gov (United States)

    Cox, D. P.; Franco, J.

    1981-01-01

    Cox and Anderson (1982) have conducted an investigation regarding an adiabatic blast wave in a region of uniform density and finite external pressure. In connection with an application of the results of the investigation to a study of interstellar blast waves in the very hot, low-density matrix, it was found that it would be desirable to examine situations with a positive radial density gradient in the ambient medium. Information concerning such situations is needed to learn about the behavior of blast waves occurring within preexisting, presumably supernova-induced cavities in the interstellar mass distribution. The present investigation is concerned with the first steps of a study conducted to obtain the required information. A review is conducted of Sedov's (1959) similarity solutions for the dynamical structure of any explosion in a medium with negligible pressure and power law density dependence on radius.

  13. Adiabatic hydrodynamics: The eightfold way to dissipation

    CERN Document Server

    Haehl, Felix M; Rangamani, Mukund

    2015-01-01

    We provide a complete solution to hydrodynamic transport at all orders in the gradient expansion compatible with the second law constraint. The key new ingredient we introduce is the notion of adiabaticity, which allows us to take hydrodynamics off-shell. Adiabatic fluids are such that off-shell dynamics of the fluid compensates for entropy production. The space of adiabatic fluids is quite rich, and admits a decomposition into seven distinct classes. Together with the dissipative class this establishes the eightfold way of hydrodynamic transport. Furthermore, recent results guarantee that dissipative terms beyond leading order in the gradient expansion are agnostic of the second law. While this completes a transport taxonomy, we go on to argue for a new symmetry principle, an Abelian gauge invariance that guarantees adiabaticity in hydrodynamics. We suggest that this symmetry is the macroscopic manifestation of the microscopic KMS invariance. We demonstrate its utility by explicitly constructing effective ac...

  14. Adiabatic Invariance of Oscillons/I-balls

    CERN Document Server

    Kawasaki, Masahiro; Takeda, Naoyuki

    2015-01-01

    Real scalar fields are known to fragment into spatially localized and long-lived solitons called oscillons or $I$-balls. We prove the adiabatic invariance of the oscillons/$I$-balls for a potential that allows periodic motion even in the presence of non-negligible spatial gradient energy. We show that such potential is uniquely determined to be the quadratic one with a logarithmic correction, for which the oscillons/$I$-balls are absolutely stable. For slightly different forms of the scalar potential dominated by the quadratic one, the oscillons/$I$-balls are only quasi-stable, because the adiabatic charge is only approximately conserved. We check the conservation of the adiabatic charge of the $I$-balls in numerical simulation by slowly varying the coefficient of logarithmic corrections. This unambiguously shows that the longevity of oscillons/$I$-balls is due to the adiabatic invariance.

  15. Time-dependent Gutzwiller theory for multiband Hubbard models.

    Science.gov (United States)

    Oelsen, E v; Seibold, G; Bünemann, J

    2011-08-12

    Based on the variational Gutzwiller theory, we present a method for the computation of response functions for multiband Hubbard models with general local Coulomb interactions. The improvement over the conventional random-phase approximation is exemplified for an infinite-dimensional two-band Hubbard model where the incorporation of the local multiplet structure leads to a much larger sensitivity of ferromagnetism on the Hund coupling. Our method can be implemented into local-density approximation and Gutzwiller schemes and will therefore be an important tool for the computation of response functions for strongly correlated materials.

  16. Time Dependent and Steady Uni-axial Elongational Viscosity

    DEFF Research Database (Denmark)

    Nielsen, Jens K.; Rasmussen, Henrik Koblitz; Hassager, Ole

    2005-01-01

    Here we present measurements of transient and steady uni-axial elongational viscosity, using the Filament Stretching Rheometer1 or FSR1 (see Fig. 1) of the following melts: Four narrow MMD polystyrene (PS) samples with weight-average molar mass Mw in the range of 50k to 390k. Three different bi......-disperse samples, mixed from the narrow MMD PS. Two low-density polyethylene (LDPE) melts (Lupolen 1840D and 3020D). A steady-state viscosity was kept for 1-2.5 Hencky strain units in all measurements....

  17. Time dependent simulations of the growth of III-V crystals by the liquid phase electroepitaxy

    Science.gov (United States)

    Zytkiewicz, Zbigniew R.; Strak, Pawel; Krukowski, Stanislaw

    2011-03-01

    Results of time dependent simulations of growth of bulk binary III-V crystals by current controlled liquid phase electroepitaxy (LPEE) are reported using GaAs as an example. Without any electrical current the LPEE system is isothermal, kept at 1073 K, thus no growth occurs. The electric current density of 10 A/cm2 leads to ohmic heating of the entire system, Peltier cooling of the Ga-GaAs(seed) interface and electromigration of As species in liquid Ga. Neither Peltier nor Joule effects are considered at the source/solution interface since in the configuration chosen the electric current bypasses the source crystal. The Peltier induced cooling and electromigration of As induce growth of GaAs, originally at the rate of 0.5 μm/min. As the growth proceeds the Peltier cooling starts to be compensated by Joule heating inside the crystal grown. Thus, the growth slows down and finally the average growth rate decreases to zero. It is shown that the LPEE growth is strongly time dependent, leading to the change in crystallization front, reflecting the slowest growth rate at the center of the crucible and the fastest close to the crucible wall. The temperature, As concentration convection and electric current distribution are presented showing their influence on the surface morphology of growing GaAs crystal.

  18. Time-dependence in Relativistic Collisionless Shocks: Theory of the Variable "Wisps" in the Crab Nebula

    CERN Document Server

    Spitkovsky, A; Spitkovsky, Anatoly; Arons, Jonathan

    2004-01-01

    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 Observator...

  19. Differences in time-dependent mechanical properties between extruded and molded hydrogels.

    Science.gov (United States)

    Ersumo, N; Witherel, C E; Spiller, K L

    2016-01-01

    The mechanical properties of hydrogels used in biomaterials and tissue engineering applications are critical determinants of their functionality. Despite the recent rise of additive manufacturing, and specifically extrusion-based bioprinting, as a prominent biofabrication method, comprehensive studies investigating the mechanical behavior of extruded constructs remain lacking. To address this gap in knowledge, we compared the mechanical properties and swelling properties of crosslinked gelatin-based hydrogels prepared by conventional molding techniques or by 3D bioprinting using a BioBots Beta pneumatic extruder. A preliminary characterization of the impact of bioprinting parameters on construct properties revealed that both Young's modulus and optimal extruding pressure increased with polymer content, and that printing resolution increased with both printing speed and nozzle gauge. High viability (>95%) of encapsulated NIH 3T3 fibroblasts confirmed the cytocompatibility of the construct preparation process. Interestingly, the Young's moduli of extruded and molded constructs were not different, but extruded constructs did show increases in both the rate and extent of time-dependent mechanical behavior observed in creep. Despite similar polymer densities, extruded hydrogels showed greater swelling over time compared to molded hydrogels, suggesting that differences in creep behavior derived from differences in microstructure and fluid flow. Because of the crucial roles of time-dependent mechanical properties, fluid flow, and swelling properties on tissue and cell behavior, these findings highlight the need for greater consideration of the effects of the extrusion process on hydrogel properties. PMID:27550945

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1998-03-01

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