Van Meer, R.; Gritsenko, O. V.; Baerends, E. J.
2017-01-01
Straightforward interpretation of excitations is possible if they can be described as simple single orbital-to-orbital (or double, etc.) transitions. In linear response time-dependent density functional theory (LR-TDDFT), the (ground state) Kohn-Sham orbitals prove to be such an orbital basis. In
Sequential double excitations from linear-response time-dependent density functional theory
Mosquera, Martín A.; Ratner, Mark A.; Schatz, George C., E-mail: g-schatz@northwestern.edu [Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208 (United States); Chen, Lin X. [Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208 (United States); Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Ave., Lemont, Illinois 60439 (United States)
2016-05-28
Traditional UV/vis and X-ray spectroscopies focus mainly on the study of excitations starting exclusively from electronic ground states. However there are many experiments where transitions from excited states, both absorption and emission, are probed. In this work we develop a formalism based on linear-response time-dependent density functional theory to investigate spectroscopic properties of excited states. We apply our model to study the excited-state absorption of a diplatinum(II) complex under X-rays, and transient vis/UV absorption of pyrene and azobenzene.
Appel, H.
2007-05-01
In part I of this work we present a double-pole approximation (DPA) to the response equations of time-dependent density functional theory (TDDFT). The double-pole approximation provides an exact description of systems with two strongly coupled excitations which are isolated from the rest of the spectrum. In contrast to the traditional single-pole approximation of TDDFT the DPA also yields corrections to the Kohn-Sham oscillator strengths. We also demonstrate how to invert the double-pole solution which allows us to predict matrix elements of the exchange-correlation kernel f xc from experimental input. We attempt some first steps towards a time-dependent generalization of reduced density matrix functional theory (RDMFT). In part II we derive equations of motion for natural orbitals and occupation numbers. Using the equation of motion for the occupation numbers we show that an adiabatic extension of presently known ground-state functionals of static RDMFT always leads to occupation numbers which are constant in time. From the stationary conditions of the equations of motion for the N-body correlations (correlated parts of the N-body matrices) we derive a new class of ground-state functionals which can be used in static RDMFT. Applications are presented for a one-dimensional model system where the time-dependent many-body Schroedinger equation can be propagated numerically. We use optimal control theory to find optimized laser pulses for transitions in a model for atomic Helium. From the numerically exact correlated wavefunction we extract the exact time evolution of natural orbitals and occupation numbers for (i) laser-driven Helium and (ii) electron-ion scattering. Part III of this work considers time-dependent quantum transport within TDDFT. We present an algorithm for the calculation of extended eigenstates of single-particle Hamiltonians which is especially tailored to a finite-difference discretization of the Schroedinger equation. We consider the propagation
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
Wavelet-based linear-response time-dependent density-functional theory
Natarajan, Bhaarathi; Genovese, Luigi; Casida, Mark E.; Deutsch, Thierry; Burchak, Olga N.; Philouze, Christian; Balakirev, Maxim Y.
2012-06-01
Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BIGDFT and results are compared against those obtained with the all-electron Gaussian-type orbital program DEMON2K for the calculation of electronic absorption spectra of N2 using the TD local density approximation (LDA). The two programs give comparable excitation energies and absorption spectra once suitably extensive basis sets are used. Convergence of LDA density orbitals and orbital energies to the basis-set limit is significantly faster for BIGDFT than for DEMON2K. However the number of virtual orbitals used in TD-DFT calculations is a parameter in BIGDFT, while all virtual orbitals are included in TD-DFT calculations in DEMON2K. As a reality check, we report the X-ray crystal structure and the measured and calculated absorption spectrum (excitation energies and oscillator strengths) of the small organic molecule N-cyclohexyl-2-(4-methoxyphenyl)imidazo[1, 2-a]pyridin-3-amine.
Time-dependent density functional theory of open quantum systems in the linear-response regime.
Tempel, David G; Watson, Mark A; Olivares-Amaya, Roberto; Aspuru-Guzik, Alán
2011-02-21
Time-dependent density functional theory (TDDFT) has recently been extended to describe many-body open quantum systems evolving under nonunitary dynamics according to a quantum master equation. In the master equation approach, electronic excitation spectra are broadened and shifted due to relaxation and dephasing of the electronic degrees of freedom by the surrounding environment. In this paper, we develop a formulation of TDDFT linear-response theory (LR-TDDFT) for many-body electronic systems evolving under a master equation, yielding broadened excitation spectra. This is done by mapping an interacting open quantum system onto a noninteracting open Kohn-Sham system yielding the correct nonequilibrium density evolution. A pseudoeigenvalue equation analogous to the Casida equations of the usual LR-TDDFT is derived for the Redfield master equation, yielding complex energies and Lamb shifts. As a simple demonstration, we calculate the spectrum of a C(2 +) atom including natural linewidths, by treating the electromagnetic field vacuum as a photon bath. The performance of an adiabatic exchange-correlation kernel is analyzed and a first-order frequency-dependent correction to the bare Kohn-Sham linewidth based on the Görling-Levy perturbation theory is calculated.
Wavelet-based linear-response time-dependent density-functional theory
Natarajan, Bhaarathi; Genovese, Luigi; Casida, Mark E.; Deutsch, Thierry; Burchak, Olga N.
2012-01-01
Highlights: ► We has been implemented LR-TD-DFT in the pseudopotential wavelet-based program. ► We have compared the results against all-electron Gaussian-type program. ► Orbital energies converges significantly faster for BigDFT than for DEMON2K. ► We report the X-ray crystal structure of the small organic molecule flugi6. ► Measured and calculated absorption spectrum of flugi6 is also reported. - Abstract: Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BIGDFT and results are compared against those obtained with the all-electron Gaussian-type orbital program DEMON2K for the calculation of electronic absorption spectra of N 2 using the TD local density approximation (LDA). The two programs give comparable excitation energies and absorption spectra once suitably extensive basis sets are used. Convergence of LDA density orbitals and orbital energies to the basis-set limit is significantly faster for BIGDFT than for DEMON2K. However the number of virtual orbitals used in TD-DFT calculations is a parameter in BIGDFT, while all virtual orbitals are included in TD-DFT calculations in DEMON2K. As a reality check, we report the X-ray crystal structure and the measured and calculated absorption spectrum (excitation energies and oscillator strengths) of the small organic molecule N-cyclohexyl-2-(4-methoxyphenyl)imidazo[1, 2-a]pyridin-3-amine.
Vecharynski, Eugene [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Brabec, Jiri [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Shao, Meiyue [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Govind, Niranjan [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab.; Yang, Chao [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division
2017-12-01
We present two efficient iterative algorithms for solving the linear response eigen- value problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into a product eigenvalue problem that is self-adjoint with respect to a K-inner product. This product eigenvalue problem can be solved efficiently by a modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. The solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. However, the other component of the eigenvector can be easily recovered in a postprocessing procedure. Therefore, the algorithms we present here are more efficient than existing algorithms that try to approximate both components of the eigenvectors simultaneously. The efficiency of the new algorithms is demonstrated by numerical examples.
Panholzer, Martin; Gatti, Matteo; Reining, Lucia
2018-04-01
The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the most widely used approaches for the calculation of dielectric functions, which is time-dependent density functional theory (TDDFT) in the adiabatic local density approximation (ALDA). Here, we propose an approximation to the TDDFT exchange-correlation kernel which is nonadiabatic and nonlocal. It is extracted from correlated calculations in the homogeneous electron gas, where we have tabulated it for a wide range of wave vectors and frequencies. A simple mean density approximation allows one to use it in inhomogeneous materials where the density varies on a scale of 1.6 rs or faster. This kernel contains effects that are completely absent in the ALDA; in particular, it correctly describes the double plasmon in the dynamic structure factor of sodium, and it shows the characteristic low-energy peak that appears in systems with low electronic density. It also leads to an overall quantitative improvement of spectra.
Zahariev, Federico; Gordon, Mark S., E-mail: mark@si.msg.chem.iastate.edu [Department of Chemistry, Iowa State University, Ames, Iowa 50011 (United States)
2014-05-14
This work presents an extension of the linear response TDDFT/EFP method to the nonlinear-response regime together with the implementation of nonlinear-response TDDFT/EFP in the quantum-chemistry computer package GAMESS. Included in the new method is the ability to calculate the two-photon absorption cross section and to incorporate solvent effects via the EFP method. The nonlinear-response TDDFT/EFP method is able to make correct qualitative predictions for both gas phase values and aqueous solvent shifts of several important nonlinear properties.
Bowman, David N. [Department of Chemistry; Supercomputing Institute and Chemical Theory Center; University of Minnesota; Minneapolis; USA; Asher, Jason C. [Department of Chemistry; Supercomputing Institute and Chemical Theory Center; University of Minnesota; Minneapolis; USA; Fischer, Sean A. [William R. Wiley Environmental Molecular Sciences Laboratory; Pacific Northwest National Laboratory; P.O. Box 999; Richland; USA; Cramer, Christopher J. [Department of Chemistry; Supercomputing Institute and Chemical Theory Center; University of Minnesota; Minneapolis; USA; Govind, Niranjan [William R. Wiley Environmental Molecular Sciences Laboratory; Pacific Northwest National Laboratory; P.O. Box 999; Richland; USA
2017-01-01
Three
Zheng, Xiao; Yam, ChiYung; Wang, Fan; Chen, GuanHua
2011-08-28
We present the time-dependent holographic electron density theorem (TD-HEDT), which lays the foundation of time-dependent density-functional theory (TDDFT) for open electronic systems. For any finite electronic system, the TD-HEDT formally establishes a one-to-one correspondence between the electron density inside any finite subsystem and the time-dependent external potential. As a result, any electronic property of an open system in principle can be determined uniquely by the electron density function inside the open region. Implications of the TD-HEDT on the practicality of TDDFT are also discussed.
Multicomponent density-functional theory for time-dependent systems
Butriy, O.; Ebadi, H.; de Boeij, P. L.; van Leeuwen, R.; Gross, E. K. U.
2007-01-01
We derive the basic formalism of density functional theory for time-dependent electron-nuclear systems. The basic variables of this theory are the electron density in body-fixed frame coordinates and the diagonal of the nuclear N-body density matrix. The body-fixed frame transformation is carried
Stationary solution of a time dependent density matrix formalism
Tohyama, Mitsuru
1994-01-01
A stationary solution of a time-dependent density-matrix formalism, which is an extension of the time-dependent Hartree-Fock theory to include the effects of two-body correlations, is obtained for the Lipkin model hamiltonian, using an adiabatic treatment of the two-body interaction. It is found that the obtained result is a reasonable approximation for the exact solution of the model. (author)
Computational complexity of time-dependent density functional theory
Whitfield, J D; Yung, M-H; Tempel, D G; Aspuru-Guzik, A; Boixo, S
2014-01-01
Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence of a fictitious non-interacting system (known as the Kohn–Sham system), which can reproduce the one-electron reduced probability density of the actual system. We build upon these works and show that on the interior of the domain of existence, the Kohn–Sham system can be efficiently obtained given the time-dependent density. We introduce a V-representability parameter which diverges at the boundary of the existence domain and serves to quantify the numerical difficulty of constructing the Kohn-Sham potential. For bounded values of V-representability, we present a polynomial time quantum algorithm to generate the time-dependent Kohn–Sham potential with controllable error bounds. (paper)
Watching excitons move: the time-dependent transition density matrix
Ullrich, Carsten
2012-02-01
Time-dependent density-functional theory allows one to calculate excitation energies and the associated transition densities in principle exactly. The transition density matrix (TDM) provides additional information on electron-hole localization and coherence of specific excitations of the many-body system. We have extended the TDM concept into the real-time domain in order to visualize the excited-state dynamics in conjugated molecules. The time-dependent TDM is defined as an implicit density functional, and can be approximately obtained from the time-dependent Kohn-Sham orbitals. The quality of this approximation is assessed in simple model systems. A computational scheme for real molecular systems is presented: the time-dependent Kohn-Sham equations are solved with the OCTOPUS code and the time-dependent Kohn-Sham TDM is calculated using a spatial partitioning scheme. The method is applied to show in real time how locally created electron-hole pairs spread out over neighboring conjugated molecular chains. The coupling mechanism, electron-hole coherence, and the possibility of charge separation are discussed.
Time-dependent quantum fluid density functional theory of hydrogen ...
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 ...
Time dependent density matrix theory and effective interaction
Tohyama, Mitsuru [Kyorin Univ., Mitaka, Tokyo (Japan). School of Medicine
1998-07-01
A correlated ground state of {sup 16}O and an E2 giant resonance built on it are calculated using an extended version of the time-dependent Hartree-Fock theory called the time-dependent density-matrix theory (TDDM). The Skyrme force is used in the calculation of both a mean field and two-body correlations. It is found that TDDM gives reasonable ground-state correlations and a large spreading width of the E2 giant resonance when single-particle states in the continuum are treated appropriately. (author)
Janesko, Benjamin G.
2018-02-01
Parameter-free atomistic simulations of entangled solid-state paramagnetic defects may aid in the rational design of devices for quantum information science. This work applies time-dependent density functional theory (TDDFT) embedded-cluster simulations to a prototype entangled-defect system, namely two adjacent singlet-coupled F color centers in lithium fluoride. TDDFT calculations accurately reproduce the experimental visible absorption of both isolated and coupled F centers. The most accurate results are obtained by combining spin symmetry breaking to simulate strong correlation, a large fraction of exact (Hartree-Fock-like) exchange to minimize the defect electrons' self-interaction error, and a standard semilocal approximation for dynamical correlations between the defect electrons and the surrounding ionic lattice. These results motivate application of two-reference correlated ab initio approximations to the M-center, and application of TDDFT in parameter-free simulations of more complex entangled paramagnetic defect architectures.
Perspective: Fundamental aspects of time-dependent density functional theory
Maitra, Neepa T. [Department of Physics and Astronomy, Hunter College and the Physics Program at the Graduate Center of the City University of New York, 695 Park Avenue, New York, New York 10065 (United States)
2016-06-14
In the thirty-two years since the birth of the foundational theorems, time-dependent density functional theory has had a tremendous impact on calculations of electronic spectra and dynamics in chemistry, biology, solid-state physics, and materials science. Alongside the wide-ranging applications, there has been much progress in understanding fundamental aspects of the functionals and the theory itself. This Perspective looks back to some of these developments, reports on some recent progress and current challenges for functionals, and speculates on future directions to improve the accuracy of approximations used in this relatively young theory.
Time-dependent density-functional theory concepts and applications
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
The time-dependent density matrix renormalisation group method
Ma, Haibo; Luo, Zhen; Yao, Yao
2018-04-01
Substantial progress of the time-dependent density matrix renormalisation group (t-DMRG) method in the recent 15 years is reviewed in this paper. By integrating the time evolution with the sweep procedures in density matrix renormalisation group (DMRG), t-DMRG provides an efficient tool for real-time simulations of the quantum dynamics for one-dimensional (1D) or quasi-1D strongly correlated systems with a large number of degrees of freedom. In the illustrative applications, the t-DMRG approach is applied to investigate the nonadiabatic processes in realistic chemical systems, including exciton dissociation and triplet fission in polymers and molecular aggregates as well as internal conversion in pyrazine molecule.
Fundamentals of time-dependent density functional theory
Marques, Miguel A.L.; Rubio, Angel
2012-01-01
There have been many significant advances in time-dependent density functional theory over recent years, both in enlightening the fundamental theoretical basis of the theory, as well as in computational algorithms and applications. This book, as successor to the highly successful volume Time-Dependent Density Functional Theory (Lect. Notes Phys. 706, 2006) brings together for the first time all recent developments in a systematic and coherent way. First, a thorough pedagogical presentation of the fundamental theory is given, clarifying aspects of the original proofs and theorems, as well as presenting fresh developments that extend the theory into new realms such as alternative proofs of the original Runge-Gross theorem, open quantum systems, and dispersion forces to name but a few. Next, all of the basic concepts are introduced sequentially and building in complexity, eventually reaching the level of open problems of interest. Contemporary applications of the theory are discussed, from real-time coupled-electron-ion dynamics, to excited-state dynamics and molecular transport. Last but not least, the authors introduce and review recent advances in computational implementation, including massively parallel architectures and graphical processing units. Special care has been taken in editing this volume as a multi-author textbook, following a coherent line of thought, and making all the relevant connections between chapters and concepts consistent throughout. As such it will prove to be the text of reference in this field, both for beginners as well as expert researchers and lecturers teaching advanced quantum mechanical methods to model complex physical systems, from molecules to nanostructures, from biocomplexes to surfaces, solids and liquids. (orig.)
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.
Multiscale time-dependent density functional theory: Demonstration for plasmons.
Jiang, Jiajian; Abi Mansour, Andrew; Ortoleva, Peter J
2017-08-07
Plasmon properties are of significant interest in pure and applied nanoscience. While time-dependent density functional theory (TDDFT) can be used to study plasmons, it becomes impractical for elucidating the effect of size, geometric arrangement, and dimensionality in complex nanosystems. In this study, a new multiscale formalism that addresses this challenge is proposed. This formalism is based on Trotter factorization and the explicit introduction of a coarse-grained (CG) structure function constructed as the Weierstrass transform of the electron wavefunction. This CG structure function is shown to vary on a time scale much longer than that of the latter. A multiscale propagator that coevolves both the CG structure function and the electron wavefunction is shown to bring substantial efficiency over classical propagators used in TDDFT. This efficiency follows from the enhanced numerical stability of the multiscale method and the consequence of larger time steps that can be used in a discrete time evolution. The multiscale algorithm is demonstrated for plasmons in a group of interacting sodium nanoparticles (15-240 atoms), and it achieves improved efficiency over TDDFT without significant loss of accuracy or space-time resolution.
Time-dependent density-functional theory in the projector augmented-wave method
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...
Quantum Drude friction for time-dependent density functional theory
Neuhauser, Daniel; Lopata, Kenneth
2008-10-01
way to very simple finite grid description of scattering and multistage conductance using time-dependent density functional theory away from the linear regime, just as absorbing potentials and self-energies are useful for noninteracting systems and leads.
Exponential integrators in time-dependent density-functional calculations
Kidd, Daniel; Covington, Cody; Varga, Kálmán
2017-12-01
The integrating factor and exponential time differencing methods are implemented and tested for solving the time-dependent Kohn-Sham equations. Popular time propagation methods used in physics, as well as other robust numerical approaches, are compared to these exponential integrator methods in order to judge the relative merit of the computational schemes. We determine an improvement in accuracy of multiple orders of magnitude when describing dynamics driven primarily by a nonlinear potential. For cases of dynamics driven by a time-dependent external potential, the accuracy of the exponential integrator methods are less enhanced but still match or outperform the best of the conventional methods tested.
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.
Time-dependent quantum fluid density functional theory of hydrogen ...
WINTEC
density functional theory; quantum fluid dynamics. 1. Introduction ... dynamics of strongly non-linear interaction of atoms with intense ... theory and quantum fluid dynamics in real space. .... clear evidence of bond softening since density in the.
Time-dependent density functional theory for multi-component systems
Tiecheng Li; Peiqing Tong
1985-10-01
The Runge-Gross version of Hohenberg-Kohn-Sham's density functional theory is generalized to multi-component systems, both for arbitrary time-dependent pure states and for arbitrary time-dependent ensembles. (author)
Decay of hollow states in time-dependent density functional theory
Kapoor, Varun; Bauer, Dieter [Institut fuer Physik, Wismarsche Str. 43-45, Universitaet Rostock, Rostock-18051 (Germany)
2012-07-01
Hollow or multiply excited states are inaccessible in time dependent density functional theory (TDDFT) using adiabatic Kohn-Sham potentials. We determine the exact Kohn Sham (KS) potential for doubly excited states in an exactly solvable model Helium atom. The exact single-particle density corresponds to the energetically lowest quasi-stationary state in the exact KS potential. We describe how this exact potential controls the decay by a barrier whose origin is traced back to phase of the exact KS orbital. The potential controls the barrier height and width in order for the density to tunnel out and decay with the same rate as the doubly excited state in the ab initio time-dependent Schroedinger calculation. Instead, adiabatic KS potentials only show direct photoionization but no autoionization. A frequency-dependent linear response kernel would be necessary in order to capture the decay of autoionizing states.
Filter frequency response of time dependent signal using Laplace transform
Shestakov, Aleksei I. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
2018-01-16
We analyze the effect a filter has on a time dependent signal x(t). If X(s) is the Laplace transform of x and H (s) is the filter Transfer function, the response in frequency space is X (s) H (s). Consequently, in real space, the response is the convolution (x*h) (t), where hi is the Laplace inverse of H. Effects are analyzed and analytically for functions such as (t/t_{c})^{2} e^{-t/t$_c$}, where t_{c} = const. We consider lowpass, highpass and bandpass filters.
Ziegler, Tom; Krykunov, Mykhaylo; Autschbach, Jochen
2014-09-09
The random phase approximation (RPA) equation of adiabatic time dependent density functional ground state response theory (ATDDFT) has been used extensively in studies of excited states. It extracts information about excited states from frequency dependent ground state response properties and avoids, thus, in an elegant way, direct Kohn-Sham calculations on excited states in accordance with the status of DFT as a ground state theory. Thus, excitation energies can be found as resonance poles of frequency dependent ground state polarizability from the eigenvalues of the RPA equation. ATDDFT is approximate in that it makes use of a frequency independent energy kernel derived from the ground state functional. It is shown in this study that one can derive the RPA equation of ATDDFT from a purely variational approach in which stationary states above the ground state are located using our constricted variational DFT (CV-DFT) method and the ground state functional. Thus, locating stationary states above the ground state due to one-electron excitations with a ground state functional is completely equivalent to solving the RPA equation of TDDFT employing the same functional. The present study is an extension of a previous work in which we demonstrated the equivalence between ATDDFT and CV-DFT within the Tamm-Dancoff approximation.
Time-dependent density functional theory description of total photoabsorption cross sections
Tenorio, Bruno Nunes Cabral; Nascimento, Marco Antonio Chaer; Rocha, Alexandre Braga
2018-02-01
The time-dependent version of the density functional theory (TDDFT) has been used to calculate the total photoabsorption cross section of a number of molecules, namely, benzene, pyridine, furan, pyrrole, thiophene, phenol, naphthalene, and anthracene. The discrete electronic pseudo-spectra, obtained in a L2 basis set calculation were used in an analytic continuation procedure to obtain the photoabsorption cross sections. The ammonia molecule was chosen as a model system to compare the results obtained with TDDFT to those obtained with the linear response coupled cluster approach in order to make a link with our previous work and establish benchmarks.
Hesselmann, Andreas; Görling, Andreas
2011-01-21
A recently introduced time-dependent exact-exchange (TDEXX) method, i.e., a response method based on time-dependent density-functional theory that treats the frequency-dependent exchange kernel exactly, is reformulated. In the reformulated version of the TDEXX method electronic excitation energies can be calculated by solving a linear generalized eigenvalue problem while in the original version of the TDEXX method a laborious frequency iteration is required in the calculation of each excitation energy. The lowest eigenvalues of the new TDEXX eigenvalue equation corresponding to the lowest excitation energies can be efficiently obtained by, e.g., a version of the Davidson algorithm appropriate for generalized eigenvalue problems. Alternatively, with the help of a series expansion of the new TDEXX eigenvalue equation, standard eigensolvers for large regular eigenvalue problems, e.g., the standard Davidson algorithm, can be used to efficiently calculate the lowest excitation energies. With the help of the series expansion as well, the relation between the TDEXX method and time-dependent Hartree-Fock is analyzed. Several ways to take into account correlation in addition to the exact treatment of exchange in the TDEXX method are discussed, e.g., a scaling of the Kohn-Sham eigenvalues, the inclusion of (semi)local approximate correlation potentials, or hybrids of the exact-exchange kernel with kernels within the adiabatic local density approximation. The lowest lying excitations of the molecules ethylene, acetaldehyde, and pyridine are considered as examples.
Critique of the foundations of time-dependent density-functional theory
Schirmer, J.; Dreuw, A.
2007-01-01
The general expectation that, in principle, the time-dependent density-functional theory (TDDFT) is an exact formulation of the time evolution of an interacting N-electron system is critically reexamined. It is demonstrated that the previous TDDFT foundation, resting on four theorems by Runge and Gross (RG) [Phys. Rev. Lett. 52, 997 (1984)], is invalid because undefined phase factors corrupt the RG action integral functionals. Our finding confirms much of a previous analysis by van Leeuwen [Int. J. Mod. Phys. B 15, 1969 (2001)]. To analyze the RG theorems and other aspects of TDDFT, an utmost simplification of the Kohn-Sham (KS) concept has been introduced, in which the ground-state density is obtained from a single KS equation for one spatial (spinless) orbital. The time-dependent (TD) form of this radical Kohn-Sham (rKS) scheme, which has the same validity status as the ordinary KS version, has proved to be a valuable tool for analysis. The rKS concept is used to clarify also the alternative nonvariational formulation of TD KS theory. We argue that it is just a formal theory, allowing one to reproduce but not predict the time development of the exact density of the interacting N-electron system. Besides the issue of the formal exactness of TDDFT, it is shown that both the static and time-dependent KS linear response equations neglect the particle-particle (p-p) and hole-hole (h-h) matrix elements of the perturbing operator. For a local (multiplicative) operator this does not lead to a loss of information due to a remarkable general property of local operators. Accordingly, no logical inconsistency arises with respect to DFT, because DFT requires any external potential to be local. For a general nonlocal operator the error resulting from the neglected matrix elements is of second order in the electronic repulsion
Hilal, Rifaat; Aziz, Saadullah G.; Osman, Osman I.; Bredas, Jean-Luc
2017-01-01
We aim at providing better insight into the parameters that govern the intramolecular charge transfer (ICT) and photo-injection processes in dyes for dye-sensitised solar cells (DSSC). Density functional theory (DFT) and time-dependent DFT (TD
Optical properties of Al nanostructures from time dependent density functional theory
Mokkath, Junais Habeeb; Schwingenschlö gl, Udo
2016-01-01
The optical properties of Al nanostructures are investigated by means of time dependent density functional theory, considering chains of varying length and ladders/stripes of varying aspect ratio. The absorption spectra show redshifting
Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies.
Yang, Yang; Culpitt, Tanner; Hammes-Schiffer, Sharon
2018-04-05
The quantum mechanical treatment of both electrons and protons in the calculation of excited state properties is critical for describing nonadiabatic processes such as photoinduced proton-coupled electron transfer. Multicomponent density functional theory enables the consistent quantum mechanical treatment of more than one type of particle and has been implemented previously for studying ground state molecular properties within the nuclear-electronic orbital (NEO) framework, where all electrons and specified protons are treated quantum mechanically. To enable the study of excited state molecular properties, herein the linear response multicomponent time-dependent density functional theory (TDDFT) is derived and implemented within the NEO framework. Initial applications to FHF - and HCN illustrate that NEO-TDDFT provides accurate proton and electron excitation energies within a single calculation. As its computational cost is similar to that of conventional electronic TDDFT, the NEO-TDDFT approach is promising for diverse applications, particularly nonadiabatic proton transfer reactions, which may exhibit mixed electron-proton vibronic excitations.
Exact-exchange time-dependent density-functional theory for static and dynamic polarizabilities
Hirata, So; Ivanov, Stanislav; Bartlett, Rodney J.; Grabowski, Ireneusz
2005-01-01
Time-dependent density-functional theory (TDDFT) employing the exact-exchange functional has been formulated on the basis of the optimized-effective-potential (OEP) method of Talman and Shadwick for second-order molecular properties and implemented into a Gaussian-basis-set, trial-vector algorithm. The only approximation involved, apart from the lack of correlation effects and the use of Gaussian-type basis functions, was the consistent use of the adiabatic approximation in the exchange kernel and in the linear response function. The static and dynamic polarizabilities and their anisotropy predicted by the TDDFT with exact exchange (TDOEP) agree accurately with the corresponding values from time-dependent Hartree-Fock theory, the exact-exchange counterpart in the wave function theory. The TDOEP is free from the nonphysical asymptotic decay of the exchange potential of most conventional density functionals or from any other manifestations of the incomplete cancellation of the self-interaction energy. The systematic overestimation of the absolute values and dispersion of polarizabilities that plagues most conventional TDDFT cannot be seen in the TDOEP
Relativistic time-dependent local-density approximation theory and applications to atomic physics
Parpia, F.Z.
1984-01-01
A time-dependent linear-response theory appropriate to the relativistic local-density approximation (RLDA) to quantum electrodynamics (QED) is developed. The resulting theory, the relativistic time-dependent local-density approximation (RTDLDA) is specialized to the treatment of electric excitations in closed-shell atoms. This formalism is applied to the calculation of atomic photoionization parameters in the dipole approximation. The static-field limit of the RTDLDA is applied to the calculation of dipole polarizabilities. Extensive numerical calculations of the photoionization parameters for the rare gases neon, argon, krypton, and xenon, and for mercury from the RTDLDA are presented and compared in detail with the results of other theories, in particular the relativistic random-phase approximation (RRPA), and with experimental measurements. The predictions of the RTDLDA are comparable with the RRPA calculations made to date. This is remarkable in that the RTDLDA entails appreciably less computational effort. Finally, the dipole polarizabilities predicted by the static-field RTDLDA are compared with other determinations of these quantities. In view of its simplicity, the static-field RTDLDA demonstrates itself to be one of the most powerful theories available for the calculation of dipole polarizabilities
Liu Dan-Dan; Zhang Hong
2011-01-01
We report theoretical studies on the plasmon resonances in linear Au atomic chains by using ab initio time-dependent density functional theory. The dipole responses are investigated each as a function of chain length. They converge into a single resonance in the longitudinal mode but split into two transverse modes. As the chain length increases, the longitudinal plasmon mode is redshifted in energy while the transverse modes shift in the opposite direction (blueshifts). In addition, the energy gap between the two transverse modes reduces with chain length increasing. We find that there are unique characteristics, different from those of other metallic chains. These characteristics are crucial to atomic-scale engineering of single-molecule sensing, optical spectroscopy, and so on. (condensed matter: electronic structure, electrical, magnetic, and optical properties)
Optical Absorption in Molecular Crystals from Time-Dependent Density Functional Theory
2017-04-23
Our approach represents a full solid-state calculation, allowing for polarization ef- fects while still capable of capturing inter-molecular dis...AFRL-AFOSR-UK-TR-2017-0030 Optical absorption in molecular crystals from time-dependent density functional theory Leeor Kronik WEIZMANN INSTITUTE OF...from time-dependent density functional theory 5a. CONTRACT NUMBER 5b. GRANT NUMBER FA9550-15-1-0290 5c. PROGRAM ELEMENT NUMBER 61102F 6. AUTHOR(S
Time dependent response of equatorial ionospheric electric fieldsto magnetospheric disturbances
Fejer, Bela G.; Scherliess, L.
1995-01-01
We use extensive radar measurements of F region vertical plasma drifts and auroral electrojet indices to determine the storm time dependence of equatorial zonal electric fields. These disturbance drifts result from the prompt penetration of high latitude electric fields and from the dynamo action of storm time winds which produce largest perturbations a few hours after the onset of magnetic activity. The signatures of the equatorial disturbance electric fields change significantly depending o...
Sensitivity and uncertainty analysis for functionals of the time-dependent nuclide density field
Williams, M.L.; Weisbin, C.R.
1978-04-01
An approach to extend the present ORNL sensitivity program to include functionals of the time-dependent nuclide density field is developed. An adjoint equation for the nuclide field was derived previously by using generalized perturbation theory; the present derivation makes use of a variational principle and results in the same equation. The physical significance of this equation is discussed and compared to that of the time-dependent neutron adjoint equation. Computational requirements for determining sensitivity profiles and uncertainties for functionals of the time-dependent nuclide density vector are developed within the framework of the existing FORSS system; in this way the current capability is significantly extended. The development, testing, and use of an adjoint version of the ORIGEN isotope generation and depletion code are documented. Finally, a sample calculation is given which estimates the uncertainty in the plutonium inventory at shutdown of a PWR due to assumed uncertainties in uranium and plutonium cross sections. 8 figures, 4 tables
Grimaldi, F.; Grimaldi-Lecourt, A.; Dharma-Wardana, M.W.C.
1986-10-01
The objective of this paper is to present a simple time-dependent calculation of the light absorption cross section for a strongly coupled partially degenerate plasma so as to transcend the usual single-particle picture. This is achieved within the density functional theory (DFT) of plasmas by generalizing the method given by Zangwill and Soven for atomic calculations at zero temperature. The essential feature of the time dependent DFT is the correct treatment of the relaxation of the system under the external field. Exploratory calculations for a Fe-plasma at 100 eV show new features in the absorption cross section which are absent in the usual single particle theory. These arise from inter-shell correlations, channel mixing and self-energy effects. These many-body effects introduce significant modifications to the radiative properties of plasmas and are shown to be efficiently calculable by time dependent density functional theory (TD-DFT)
Grimaldi, F.; Grimaldi-Lecourt, A.; Dharma-Wardana, M.W.C.
1985-02-01
The objective of this paper is to present a simple time-dependent calculation of the light absorption cross section for a strongly coupled partially degenerate plasma so as to transcend the usual single-particle picture. This is achieved within the density functional theory (DFT) of plasmas by generalizing the method given by Zangwill and Soven for atomic calculations at zero temperature. The essential feature of the time dependent DFT is the correct treatment of the relaxation of the system under the external field. Exploratory calculations for an Fe-plasma at 100 eV show new features in the absorption cross section which are absent in the usual single particle theory. These arise from inter-shell correlations, channel mixing and self-energy effects. These many-body effects introduce significant modifications to the radiative properties of plasma and are shown to be efficiently calculable by time dependent density functional theory (TD-DFT)
Ruger, R.; Niehaus, T.; van Lenthe, E.; Heine, T.; Visscher, L.
2016-01-01
We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear vibrations via the adiabatic Hessian Franck-Condon method with a harmonic approximation for the nu- clear wavefunction.
Two-electron Rabi oscillations in real-time time-dependent density-functional theory
Habenicht, Bradley F.; Tani, Noriyuki P.; Provorse, Makenzie R.; Isborn, Christine M.
2014-01-01
We investigate the Rabi oscillations of electrons excited by an applied electric field in several simple molecular systems using time-dependent configuration interaction (TDCI) and real-time time-dependent density-functional theory (RT-TDDFT) dynamics. While the TDCI simulations exhibit the expected single-electron Rabi oscillations at a single resonant electric field frequency, Rabi oscillations in the RT-TDDFT simulations are a two-electron process. The existence of two-electron Rabi oscillations is determined both by full population inversion between field-free molecular orbitals and the behavior of the instantaneous dipole moment during the simulations. Furthermore, the Rabi oscillations in RT-TDDFT are subject to an intensity threshold of the electric field, below which Rabi oscillations do not occur and above which the two-electron Rabi oscillations occur at a broad range of frequencies. It is also shown that at field intensities near the threshold intensity, the field frequency predicted to induce Rabi oscillations by linear response TDDFT only produces detuned Rabi oscillations. Instead, the field frequency that yields the full two-electron population inversion and Rabi oscillation behavior is shown to be the average of single-electron transition frequencies from the ground S 0 state and the doubly-excited S 2 state. The behavior of the two-electron Rabi oscillations is rationalized via two possible models. The first model is a multi-photon process that results from the electric field interacting with the three level system such that three level Rabi oscillations may occur. The second model suggests that the mean-field nature of RT-TDDFT induces paired electron propagation
Lacevic, N.; Starr, F. W.; Schrøder, Thomas
2003-01-01
correlation function g4(r,t) and corresponding "structure factor" S4(q,t) which measure the spatial correlations between the local liquid density at two points in space, each at two different times, and so are sensitive to dynamical heterogeneity. We study g4(r,t) and S4(q,t) via molecular dynamics......Relaxation in supercooled liquids above their glass transition and below the onset temperature of "slow" dynamics involves the correlated motion of neighboring particles. This correlated motion results in the appearance of spatially heterogeneous dynamics or "dynamical heterogeneity." Traditional...... two-point time-dependent density correlation functions, while providing information about the transient "caging" of particles on cooling, are unable to provide sufficiently detailed information about correlated motion and dynamical heterogeneity. Here, we study a four-point, time-dependent density...
Time-dependent density functional theory for many-electron systems interacting with cavity photons.
Tokatly, I V
2013-06-07
Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the electronic (current) density and the expectation values of photonic coordinates. The Kohn-Sham system is constructed, which allows us to calculate the above basic variables by solving self-consistent equations for noninteracting particles. We suggest possible approximations for the exchange-correlation potentials and discuss implications of this approach for the theory of open quantum systems. In particular we show that it naturally leads to time-dependent density functional theory for systems coupled to the Caldeira-Leggett bath.
Gavnholt, Jeppe; Rubio, Angel; Olsen, Thomas
2009-01-01
Using time-evolution time-dependent density functional theory (TDDFT) within the adiabatic local-density approximation, we study the interactions between single electrons and molecular resonances at surfaces. Our system is a nitrogen molecule adsorbed on a ruthenium surface. The surface is modele...... resonance and the lowering of the resonance energy due to an image charge effect. Finally we apply the TDDFT procedure to only consider the decay of molecular excitations and find that it agrees quite well with the width of the projected density of Kohn-Sham states....
Simulating Excitons in MoS2 with Time-Dependent Density Functional Theory
Flamant, Cedric; Kolesov, Grigory; Kaxiras, Efthimios
Monolayer molybdenum disulfide, owing to its graphene-like two-dimensional geometry whilst still having a finite bandgap, is a material of great interest in condensed matter physics and for potential application in electronic devices. In particular, MoS2 exhibits significant excitonic effects, a desirable quality for fundamental many-body research. Time-dependent density functional theory (TD-DFT) allows us to simulate dynamical effects as well as temperature-based effects in a natural way given the direct treatment of the time evolution of the system. We present a TD-DFT study of monolayer MoS2 exciton dynamics, examining various qualitative and quantitative predictions in pure samples and in the presence of defects. In particular, we generate an absorption spectrum through simulated pulse excitation for comparison to experiment and also analyze the response of the exciton in an external electric field.In this work we also discuss the electronic structure of the exciton in MoS2 with and without vacancies.
Time-dependent density functional methods for Raman spectra in open-shell systems.
Aquino, Fredy W; Schatz, George C
2014-01-16
We present an implementation of a time-dependent density functional theory (TD-DFT) linear response module in NWChem for unrestricted DFT calculations and apply it to the calculation of resonant Raman spectra in open-shell molecular systems using the short-time approximation. The new source code was validated and applied to simulate Raman spectra on several doublet organic radicals (e.g., benzyl, benzosemiquinone, TMPD, trans-stilbene anion and cation, and methyl viologen) and the metal complex copper phthalocyanine. We also introduce a divide-and-conquer approach for the evaluation of polarizabilities in relatively large systems (e.g., copper phthalocyanine). The implemented tool gives comparisons with experiment that are similar to what is commonly found for closed-shell systems, with good agreement for most features except for small frequency shifts, and occasionally large deviations for some modes that depend on the molecular system studied, experimental conditions not being accounted in the modeling such as solvation effects and extra solvent-based peaks, and approximations in the underlying theory. The approximations used in the quantum chemical modeling include (i) choice of exchange-correlation functional and basis set; (ii) harmonic approximation used in the frequency analysis to determine vibrational normal modes; and (iii) short-time approximation (omission of nuclear motion effects) used in calculating resonant Raman spectra.
Trajectory-based nonadiabatic dynamics with time-dependent density functional theory.
Curchod, Basile F E; Rothlisberger, Ursula; Tavernelli, Ivano
2013-05-10
Understanding the fate of an electronically excited molecule constitutes an important task for theoretical chemistry, and practical implications range from the interpretation of atto- and femtosecond spectroscopy to the development of light-driven molecular machines, the control of photochemical reactions, and the possibility of capturing sunlight energy. However, many challenging conceptual and technical problems are involved in the description of these phenomena such as 1) the failure of the well-known Born-Oppenheimer approximation; 2) the need for accurate electronic properties such as potential energy surfaces, excited nuclear forces, or nonadiabatic coupling terms; and 3) the necessity of describing the dynamics of the photoexcited nuclear wavepacket. This review provides an overview of the current methods to address points 1) and 3) and shows how time-dependent density functional theory (TDDFT) and its linear-response extension can be used for point 2). First, the derivation of Ehrenfest dynamics and nonadiabatic Bohmian dynamics is discussed and linked to Tully's trajectory surface hopping. Second, the coupling of these trajectory-based nonadiabatic schemes with TDDFT is described in detail with special emphasis on the derivation of the required electronic structure properties. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Sagmeister, S.
2009-01-01
The aim of this work is to compare two state-of-the-art methods for the investigation of excitonic effects in solids, namely Time-Dependent Density Functional Theory (TDDFT) and Many-Body Perturbation Theory (MBPT), for selected simple gap systems as well as semiconducting polymers. Within TDDFT, the linear response framework is used and the Dyson equation for the density-density response function is solved, whereas within MBPT, the Bethe-Salpeter equation (BSE) for the electron-hole correlation function is solved. The dielectric function is obtained as a last step. Both techniques take into account the excitonic effects caused by the interaction of electron-hole pairs. In the former these effects are included in the exchange-correlation (xc) kernel, whereas in the latter they are located in the interaction kernel of the BSE. Kohn-Sham single-particle wave functions obtained from Density Functional Theory within the linearized augmented planewave (LAPW) method are used to calculate all relevant quantities of the formalism. For the simple systems GaAs, Si and LiF are chosen. The role of several approximations to the xc kernel is studied and it is found that for GaAs and Si simple semi-empirical models provide a dielectric function in accordance with the BSE. For the case of LiF, being a system with a weak screening and a strongly bound exciton, only an xc kernel derived from MBPT yields reasonable results but still a slight discrepancy to the BSE is observed. Finally, the semiconducting polymers poly-acetylene and poly(phenylene-vinylene) (PPV) are studied. For both materials the concept of semi-empirical approximations to the xc kernel turns out to be ambiguous due to their low-dimensional character. In the case of poly-acetylene, the xc kernel derived from MBPT yields a dielectric function which is in close but not exact agreement with the one obtained from the BSE. (author) [de
Optical properties of Al nanostructures from time dependent density functional theory
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.
Dittmann, Niklas; Splettstoesser, Janine; Helbig, Nicole
2018-03-01
We calculate the frequency-dependent equilibrium noise of a mesoscopic capacitor in time-dependent density functional theory (TDDFT). The capacitor is modeled as a single-level quantum dot with on-site Coulomb interaction and tunnel coupling to a nearby reservoir. The noise spectra are derived from linear-response conductances via the fluctuation-dissipation theorem. Thereby, we analyze the performance of a recently derived exchange-correlation potential with time-nonlocal density dependence in the finite-frequency linear-response regime. We compare our TDDFT noise spectra with real-time perturbation theory and find excellent agreement for noise frequencies below the reservoir temperature.
Multi-configuration time-dependent density-functional theory based on range separation
Fromager, E.; Knecht, S.; Jensen, Hans Jørgen Aagaard
2013-01-01
Multi-configuration range-separated density-functional theory is extended to the time-dependent regime. An exact variational formulation is derived. The approximation, which consists in combining a long-range Multi-Configuration- Self-Consistent Field (MCSCF) treatment with an adiabatic short...... (srGGA) approximations. As expected, when modeling long-range interactions with the MCSCF model instead of the adiabatic Buijse-Baerends density-matrix functional as recently proposed by Pernal [J. Chem. Phys. 136, 184105 (2012)10.1063/1.4712019], the description of both the 1D doubly-excited state...
Hydrodynamic perspective on memory in time-dependent density-functional theory
Thiele, M.; Kuemmel, S.
2009-01-01
The adiabatic approximation of time-dependent density-functional theory is studied in the context of nonlinear excitations of two-electron singlet systems. We compare the exact time evolution of these systems to the adiabatically exact one obtained from time-dependent Kohn-Sham calculations relying on the exact ground-state exchange-correlation potential. Thus, we can show under which conditions the adiabatic approximation breaks down and memory effects become important. The hydrodynamic formulation of quantum mechanics allows us to interpret these results and relate them to dissipative effects in the Kohn-Sham system. We show how the breakdown of the adiabatic approximation can be inferred from the rate of change of the ground-state noninteracting kinetic energy.
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...
Remarks on time-dependent [current]-density functional theory for open quantum systems.
Yuen-Zhou, Joel; Aspuru-Guzik, Alán
2013-08-14
Time-dependent [current]-density functional theory for open quantum systems (OQS) has emerged as a formalism that can incorporate dissipative effects in the dynamics of many-body quantum systems. Here, we review and clarify some formal aspects of these theories that have been recently questioned in the literature. In particular, we provide theoretical support for the following conclusions: (1) contrary to what we and others had stated before, within the master equation framework, there is in fact a one-to-one mapping between vector potentials and current densities for fixed initial state, particle-particle interaction, and memory kernel; (2) regardless of the first conclusion, all of our recently suggested Kohn-Sham (KS) schemes to reproduce the current and particle densities of the original OQS, and in particular, the use of a KS closed driven system, remains formally valid; (3) the Lindblad master equation maintains the positivity of the density matrix regardless of the time-dependence of the Hamiltonian or the dissipation operators; (4) within the stochastic Schrödinger equation picture, a one-to-one mapping from stochastic vector potential to stochastic current density for individual trajectories has not been proven so far, except in the case where the vector potential is the same for every member of the ensemble, in which case, it reduces to the Lindblad master equation picture; (5) master equations may violate certain desired properties of the density matrix, such as positivity, but they remain as one of the most useful constructs to study OQS when the environment is not easily incorporated explicitly in the calculation. The conclusions support our previous work as formally rigorous, offer new insights into it, and provide a common ground to discuss related theories.
Quijada, M.; Borisov, A.G.; Muino, R.D.
2008-01-01
Time-dependent density functional theory is used to study the interaction between antiprotons and metallic nanoshells. The ground state electronic properties of the nanoshell are obtained in the jellium approximation. The energy lost by the antiproton during the collision is calculated and compared to that suffered by antiprotons traveling in metal clusters. The resulting energy loss per unit path length of material in thin nanoshells is larger than the corresponding quantity for clusters. It is shown that the collision process can be interpreted as the antiproton crossing of two nearly bi-dimensional independent metallic systems. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
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)
Time-dependent density functional theory for open quantum systems with unitary propagation.
Yuen-Zhou, Joel; Tempel, David G; Rodríguez-Rosario, César A; Aspuru-Guzik, Alán
2010-01-29
We extend the Runge-Gross theorem for a very general class of open quantum systems under weak assumptions about the nature of the bath and its coupling to the system. We show that for Kohn-Sham (KS) time-dependent density functional theory, it is possible to rigorously include the effects of the environment within a bath functional in the KS potential. A Markovian bath functional inspired by the theory of nonlinear Schrödinger equations is suggested, which can be readily implemented in currently existing real-time codes. Finally, calculations on a helium model system are presented.
Dittmann, Niklas; Splettstoesser, Janine; Helbig, Nicole
2018-04-01
We simulate the dynamics of a single-electron source, modeled as a quantum dot with on-site Coulomb interaction and tunnel coupling to an adjacent lead in time-dependent density-functional theory. Based on this system, we develop a time-nonlocal exchange-correlation potential by exploiting analogies with quantum-transport theory. The time nonlocality manifests itself in a dynamical potential step. We explicitly link the time evolution of the dynamical step to physical relaxation timescales of the electron dynamics. Finally, we discuss prospects for simulations of larger mesoscopic systems.
Time-Dependent Density Functional Theory for Open Systems and Its Applications.
Chen, Shuguang; Kwok, YanHo; Chen, GuanHua
2018-02-20
Photovoltaic devices, electrochemical cells, catalysis processes, light emitting diodes, scanning tunneling microscopes, molecular electronics, and related devices have one thing in common: open quantum systems where energy and matter are not conserved. Traditionally quantum chemistry is confined to isolated and closed systems, while quantum dissipation theory studies open quantum systems. The key quantity in quantum dissipation theory is the reduced system density matrix. As the reduced system density matrix is an O(M! × M!) matrix, where M is the number of the particles of the system of interest, quantum dissipation theory can only be employed to simulate systems of a few particles or degrees of freedom. It is thus important to combine quantum chemistry and quantum dissipation theory so that realistic open quantum systems can be simulated from first-principles. We have developed a first-principles method to simulate the dynamics of open electronic systems, the time-dependent density functional theory for open systems (TDDFT-OS). Instead of the reduced system density matrix, the key quantity is the reduced single-electron density matrix, which is an N × N matrix where N is the number of the atomic bases of the system of interest. As the dimension of the key quantity is drastically reduced, the TDDFT-OS can thus be used to simulate the dynamics of realistic open electronic systems and efficient numerical algorithms have been developed. As an application, we apply the method to study how quantum interference develops in a molecular transistor in time domain. We include electron-phonon interaction in our simulation and show that quantum interference in the given system is robust against nuclear vibration not only in the steady state but also in the transient dynamics. As another application, by combining TDDFT-OS with Ehrenfest dynamics, we study current-induced dissociation of water molecules under scanning tunneling microscopy and follow its time dependent
Time-dependent current-density functional theory for generalized open quantum systems.
Yuen-Zhou, Joel; Rodríguez-Rosario, César; Aspuru-Guzik, Alán
2009-06-14
In this article, we prove the one-to-one correspondence between vector potentials and particle and current densities in the context of master equations with arbitrary memory kernels, therefore extending time-dependent current-density functional theory (TD-CDFT) to the domain of generalized many-body open quantum systems (OQS). We also analyse the issue of A-representability for the Kohn-Sham (KS) scheme proposed by D'Agosta and Di Ventra for Markovian OQS [Phys. Rev. Lett. 2007, 98, 226403] and discuss its domain of validity. We suggest ways to expand their scheme, but also propose a novel KS scheme where the auxiliary system is both closed and non-interacting. This scheme is tested numerically with a model system, and several considerations for the future development of functionals are indicated. Our results formalize the possibility of practising TD-CDFT in OQS, hence expanding the applicability of the theory to non-Hamiltonian evolutions.
Nishimoto, Yoshio
2015-09-07
We develop a formalism for the calculation of excitation energies and excited state gradients for the self-consistent-charge density-functional tight-binding method with the third-order contributions of a Taylor series of the density functional theory energy with respect to the fluctuation of electron density (time-dependent density-functional tight-binding (TD-DFTB3)). The formulation of the excitation energy is based on the existing time-dependent density functional theory and the older TD-DFTB2 formulae. The analytical gradient is computed by solving Z-vector equations, and it requires one to calculate the third-order derivative of the total energy with respect to density matrix elements due to the inclusion of the third-order contributions. The comparison of adiabatic excitation energies for selected small and medium-size molecules using the TD-DFTB2 and TD-DFTB3 methods shows that the inclusion of the third-order contributions does not affect excitation energies significantly. A different set of parameters, which are optimized for DFTB3, slightly improves the prediction of adiabatic excitation energies statistically. The application of TD-DFTB for the prediction of absorption and fluorescence energies of cresyl violet demonstrates that TD-DFTB3 reproduced the experimental fluorescence energy quite well.
Correlated electron dynamics and memory in time-dependent density functional theory
Thiele, Mark
2009-01-01
Time-dependent density functional theory (TDDFT) is an exact reformulation of the time-dependent many-electron Schroedinger equation, where the problem of many interacting electrons is mapped onto the Kohn-Sham system of noninteracting particles which reproduces the exact electronic density. In the Kohn-Sham system all non-classical many-body effects are incorporated in the exchange-correlation potential which is in general unknown and needs to be approximated. It is the goal of this thesis to investigate the connection between memory effects and correlated electron dynamics in strong and weak fields. To this end one-dimensional two-electron singlet systems are studied. At the same time these systems include the onedimensional helium atom model, which is an established system to investigate the crucial effects of correlated electron dynamics in external fields. The studies presented in this thesis show that memory effects are negligible for typical strong field processes. Here the approximation of the spatial nonlocality is of primary importance. For the photoabsorption spectra on the other hand the neglect of memory effects leads to qualitative and quantitative errors, which are shown to be connected to transitions of double excitation character. To develop a better understanding of the conditions under which memory effects become important quantum fluid dynamics has been found to be especially suitable. It represents a further exact reformulation of the quantum mechanic many-body problem which is based on hydrodynamic quantities such as density and velocity. Memory effects are shown to be important whenever the velocity field develops strong gradients and dissipative effects contribute. (orig.)
Correlated electron dynamics and memory in time-dependent density functional theory
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.)
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).
Andrade, Xavier; Alberdi-Rodriguez, Joseba; Strubbe, David A; Oliveira, Micael J T; Nogueira, Fernando; Castro, Alberto; Muguerza, Javier; Arruabarrena, Agustin; Louie, Steven G; Aspuru-Guzik, Alán; Rubio, Angel; Marques, Miguel A L
2012-06-13
Octopus is a general-purpose density-functional theory (DFT) code, with a particular emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the ongoing efforts to achieve the parallelization of octopus. We focus on the real-time variant of TDDFT, where the time-dependent Kohn-Sham equations are directly propagated in time. This approach has great potential for execution in massively parallel systems such as modern supercomputers with thousands of processors and graphics processing units (GPUs). For harvesting the potential of conventional supercomputers, the main strategy is a multi-level parallelization scheme that combines the inherent scalability of real-time TDDFT with a real-space grid domain-partitioning approach. A scalable Poisson solver is critical for the efficiency of this scheme. For GPUs, we show how using blocks of Kohn-Sham states provides the required level of data parallelism and that this strategy is also applicable for code optimization on standard processors. Our results show that real-time TDDFT, as implemented in octopus, can be the method of choice for studying the excited states of large molecular systems in modern parallel architectures.
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.
Andrade, Xavier; Aspuru-Guzik, Alán; Alberdi-Rodriguez, Joseba; Rubio, Angel; Strubbe, David A; Louie, Steven G; Oliveira, Micael J T; Nogueira, Fernando; Castro, Alberto; Muguerza, Javier; Arruabarrena, Agustin; Marques, Miguel A L
2012-01-01
Octopus is a general-purpose density-functional theory (DFT) code, with a particular emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the ongoing efforts to achieve the parallelization of octopus. We focus on the real-time variant of TDDFT, where the time-dependent Kohn-Sham equations are directly propagated in time. This approach has great potential for execution in massively parallel systems such as modern supercomputers with thousands of processors and graphics processing units (GPUs). For harvesting the potential of conventional supercomputers, the main strategy is a multi-level parallelization scheme that combines the inherent scalability of real-time TDDFT with a real-space grid domain-partitioning approach. A scalable Poisson solver is critical for the efficiency of this scheme. For GPUs, we show how using blocks of Kohn-Sham states provides the required level of data parallelism and that this strategy is also applicable for code optimization on standard processors. Our results show that real-time TDDFT, as implemented in octopus, can be the method of choice for studying the excited states of large molecular systems in modern parallel architectures. (topical review)
2007 Time_Dependent Density-Functional Therory (July 15-20, 2007 Colby College, Maine)
Ullrich Carsten
2008-09-19
Time-dependent density-functional theory (TDDFT) provides an efficient, elegant, and formally exact way of describing the dynamics of interacting many-body quantum systems, circumventing the need for solving the full time-dependent Schroedinger equation. In the 20 years since it was first rigorously established in 1984, the field of TDDFT has made rapid and significant advances both formally as well as in terms of successful applications in chemistry, physics and materials science. Today, TDDFT has become the method of choice for calculating excitation energies of complex molecules, and is becoming increasingly popular for describing optical and spectroscopic properties of a variety of materials such as bulk solids, clusters and nanostructures. Other growing areas of applications of TDDFT are nonlinear dynamics of strongly excited electronic systems and molecular electronics. The purpose and scope of this Gordon Research Conference is to provide a platform for discussing the current state of the art of the rapidly progressing, highly interdisciplinary field of TDDFT, to identify and debate open questions, and to point out new promising research directions. The conference will bring together experts with a diverse background in chemistry, physics, and materials science.
Self-consistent RPA and the time-dependent density matrix approach
Schuck, P. [Institut de Physique Nucleaire, Orsay (France); CNRS et Universite Joseph Fourier, Laboratoire de Physique et Modelisation des Milieux Condenses, Grenoble (France); Tohyama, M. [Kyorin University School of Medicine, Mitaka, Tokyo (Japan)
2016-10-15
The time-dependent density matrix (TDDM) or BBGKY (Bogoliubov, Born, Green, Kirkwood, Yvon) approach is decoupled and closed at the three-body level in finding a natural representation of the latter in terms of a quadratic form of two-body correlation functions. In the small amplitude limit an extended RPA coupled to an also extended second RPA is obtained. Since including two-body correlations means that the ground state cannot be a Hartree-Fock state, naturally the corresponding RPA is upgraded to Self-Consistent RPA (SCRPA) which was introduced independently earlier and which is built on a correlated ground state. SCRPA conserves all the properties of standard RPA. Applications to the exactly solvable Lipkin and the 1D Hubbard models show good performances of SCRPA and TDDM. (orig.)
Messud, Jeremie
2009-01-01
The stationary internal density functional theory (DFT) formalism and Kohn-Sham scheme are generalized to the time-dependent case. It is proven that, in the time-dependent case, the internal properties of a self-bound system (such as an atomic nuclei or a helium droplet) are all defined by the internal one-body density and the initial state. A time-dependent internal Kohn-Sham scheme is set up as a practical way to compute the internal density. The main difference from the traditional DFT formalism and Kohn-Sham scheme is the inclusion of the center-of-mass correlations in the functional.
Guido, Ciro A; Jacquemin, Denis; Adamo, Carlo; Mennucci, Benedetta
2015-12-08
We critically analyze the performances of continuum solvation models when coupled to time-dependent density functional theory (TD-DFT) to predict solvent effects on both absorption and emission energies of chromophores in solution. Different polarization schemes of the polarizable continuum model (PCM), such as linear response (LR) and three different state specific (SS) approaches, are considered and compared. We show the necessity of introducing a SS model in cases where large electron density rearrangements are involved in the excitations, such as charge-transfer transitions in both twisted and quadrupolar compounds, and underline the very delicate interplay between the selected polarization method and the chosen exchange-correlation functional. This interplay originates in the different descriptions of the transition and ground/excited state multipolar moments by the different functionals. As a result, the choice of both the DFT functional and the solvent polarization scheme has to be consistent with the nature of the studied electronic excitation.
Wang, Huihui; Bokarev, Sergey I.; Aziz, Saadullah G.; Kühn, Oliver
2017-08-01
Recent developments in attosecond spectroscopy yield access to the correlated motion of electrons on their intrinsic timescales. Spin-flip dynamics is usually considered in the context of valence electronic states, where spin-orbit coupling is weak and processes related to the electron spin are usually driven by nuclear motion. However, for core-excited states, where the core-hole has a nonzero angular momentum, spin-orbit coupling is strong enough to drive spin-flips on a much shorter timescale. Using density matrix-based time-dependent restricted active space configuration interaction including spin-orbit coupling, we address an unprecedentedly short spin-crossover for the example of L-edge (2p→3d) excited states of a prototypical Fe(II) complex. This process occurs on a timescale, which is faster than that of Auger decay (∼4 fs) treated here explicitly. Modest variations of carrier frequency and pulse duration can lead to substantial changes in the spin-state yield, suggesting its control by soft X-ray light.
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.
Hilal, Rifaat
2017-06-19
We aim at providing better insight into the parameters that govern the intramolecular charge transfer (ICT) and photo-injection processes in dyes for dye-sensitised solar cells (DSSC). Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations are utilized to study the geometry, electronic structure, electrostatic potential (ESP) and absorption spectrum, for a representative donor-π bridge-acceptor (D–π–A) dye for DSSC. The coplanar geometry of the dye (D1) facilitates strong conjugation and considerable delocalization originating the π CT interaction from donor to acceptor orbitals and the hyper-conjugative interactions involving Rydberg states. A model simulating the adsorption of the dye on the TiO surface is utilized to estimate binding energies. The effect of fluorine substituents in the π-spacer on the quantum efficiency of DSSCs was investigated. Gibb’s free energy values, redox potentials, excited state lifetime, non-linear optical properties (NLO) and driving forces for D1 and its fluorinated derivatives were computed.
Optical rotation calculated with time-dependent density functional theory: the OR45 benchmark.
Srebro, Monika; Govind, Niranjan; de Jong, Wibe A; Autschbach, Jochen
2011-10-13
Time-dependent density functional theory (TDDFT) computations are performed for 42 organic molecules and three transition metal complexes, with experimental molar optical rotations ranging from 2 to 2 × 10(4) deg cm(2) dmol(-1). The performances of the global hybrid functionals B3LYP, PBE0, and BHLYP, and of the range-separated functionals CAM-B3LYP and LC-PBE0 (the latter being fully long-range corrected), are investigated. The performance of different basis sets is studied. When compared to liquid-phase experimental data, the range-separated functionals do, on average, not perform better than B3LYP and PBE0. Median relative deviations between calculations and experiment range from 25 to 29%. A basis set recently proposed for optical rotation calculations (LPol-ds) on average does not give improved results compared to aug-cc-pVDZ in TDDFT calculations with B3LYP. Individual cases are discussed in some detail, among them norbornenone for which the LC-PBE0 functional produced an optical rotation that is close to available data from coupled-cluster calculations, but significantly smaller in magnitude than the liquid-phase experimental value. Range-separated functionals and BHLYP perform well for helicenes and helicene derivatives. Metal complexes pose a challenge to first-principles calculations of optical rotation.
Time-dependent density functional theory beyond Kohn-Sham Slater determinants.
Fuks, Johanna I; Nielsen, Søren E B; Ruggenthaler, Michael; Maitra, Neepa T
2016-08-03
When running time-dependent density functional theory (TDDFT) calculations for real-time simulations of non-equilibrium dynamics, the user has a choice of initial Kohn-Sham state, and typically a Slater determinant is used. We explore the impact of this choice on the exchange-correlation potential when the physical system begins in a 50 : 50 superposition of the ground and first-excited state of the system. We investigate the possibility of judiciously choosing a Kohn-Sham initial state that minimizes errors when adiabatic functionals are used. We find that if the Kohn-Sham state is chosen to have a configuration matching the one that dominates the interacting state, this can be achieved for a finite time duration for some but not all such choices. When the Kohn-Sham system does not begin in a Slater determinant, we further argue that the conventional splitting of the exchange-correlation potential into exchange and correlation parts has limited value, and instead propose a decomposition into a "single-particle" contribution that we denote v, and a remainder. The single-particle contribution can be readily computed as an explicit orbital-functional, reduces to exchange in the Slater determinant case, and offers an alternative to the adiabatic approximation as a starting point for TDDFT approximations.
Self-consistent DFT +U method for real-space time-dependent density functional theory calculations
Tancogne-Dejean, Nicolas; Oliveira, Micael J. T.; Rubio, Angel
2017-12-01
We implemented various DFT+U schemes, including the Agapito, Curtarolo, and Buongiorno Nardelli functional (ACBN0) self-consistent density-functional version of the DFT +U method [Phys. Rev. X 5, 011006 (2015), 10.1103/PhysRevX.5.011006] within the massively parallel real-space time-dependent density functional theory (TDDFT) code octopus. We further extended the method to the case of the calculation of response functions with real-time TDDFT+U and to the description of noncollinear spin systems. The implementation is tested by investigating the ground-state and optical properties of various transition-metal oxides, bulk topological insulators, and molecules. Our results are found to be in good agreement with previously published results for both the electronic band structure and structural properties. The self-consistent calculated values of U and J are also in good agreement with the values commonly used in the literature. We found that the time-dependent extension of the self-consistent DFT+U method yields improved optical properties when compared to the empirical TDDFT+U scheme. This work thus opens a different theoretical framework to address the nonequilibrium properties of correlated systems.
Time-dependent density functional theory for nonlinear properties of open-shell systems.
Rinkevicius, Zilvinas; Jha, Prakash Chandra; Oprea, Corneliu I; Vahtras, Olav; Agren, Hans
2007-09-21
This paper presents response theory based on a spin-restricted Kohn-Sham formalism for computation of time-dependent and time-independent nonlinear properties of molecules with a high spin ground state. The developed approach is capable to handle arbitrary perturbations and constitutes an efficient procedure for evaluation of electric, magnetic, and mixed properties. Apart from presenting the derivation of the proposed approach, we show results from illustrating calculations of static and dynamic hyperpolarizabilities of small Si(3n+1)H(6n+3) (n=0,1,2) clusters which mimic Si(111) surfaces with dangling bond defects. The results indicate that the first hyperpolarizability tensor components of Si(3n+1)H(6n+3) have an ordering compatible with the measurements of second harmonic generation in SiO2/Si(111) interfaces and, therefore, support the hypothesis that silicon surface defects with dangling bonds are responsible for this phenomenon. The results exhibit a strong dependence on the quality of basis set and exchange-correlation functional, showing that an appropriate set of diffuse functions is required for reliable predictions of the first hyperpolarizability of open-shell compounds.
Excited states of ReO4-: A comprehensive time-dependent relativistic density functional theory study
Xu, Wenhua; Ma, Jianyi; Peng, Daoling; Zou, Wenli; Liu, Wenjian; Staemmler, Volker
2009-02-01
The perrhenate anion, ReO4-, is taken as a showcase of heavy transition metal complexes, to examine the performance of time-dependent relativistic density functional linear response theory for electronic excitations, which is based on a newly proposed exact two-component Hamiltonian resulting from the symmetrized elimination of the small component. In total 30 scalar and 63 spinor excited states are investigated and the results are grossly in good agreement with those by the singles and doubles coupled-cluster linear response theory. It is found that only a few scalar states of 3T1 and 3T2 symmetries are split significantly by the spin-orbit coupling, whereas only those excited states involving the Rydberg-type virtual orbital are affected by the solvent effects. The nature of the optical absorption spectra is also highlighted.
Excited states of ReO4-: A comprehensive time-dependent relativistic density functional theory study
Xu Wenhua; Ma Jianyi; Peng Daoling; Zou Wenli; Liu Wenjian; Staemmler, Volker
2009-01-01
The perrhenate anion, ReO 4 - , is taken as a showcase of heavy transition metal complexes, to examine the performance of time-dependent relativistic density functional linear response theory for electronic excitations, which is based on a newly proposed exact two-component Hamiltonian resulting from the symmetrized elimination of the small component. In total 30 scalar and 63 spinor excited states are investigated and the results are grossly in good agreement with those by the singles and doubles coupled-cluster linear response theory. It is found that only a few scalar states of 3 T 1 and 3 T 2 symmetries are split significantly by the spin-orbit coupling, whereas only those excited states involving the Rydberg-type virtual orbital are affected by the solvent effects. The nature of the optical absorption spectra is also highlighted
Guidez, Emilie B; Aikens, Christine M
2015-04-09
The origin of the emission of the gold phosphine thiolate complex (TPA)AuSCH(CH3)2 (TPA = 1,3,5-triaza-7-phosphaadamantanetriylphosphine) is investigated using time-dependent density functional theory (TDDFT). This system absorbs light at 3.6 eV, which corresponds mostly to a ligand-to-metal transition with some interligand character. The P-Au-S angle decreases upon relaxation in the S1 and T1 states. Our calculations show that these two states are strongly spin-orbit coupled at the ground state geometry. Ligand effects on the optical properties of this complex are also discussed by looking at the simple AuP(CH3)3SCH3 complex. The excitation energies differ by several tenths of an electronvolt. Excited state optimizations show that the excited singlet and triplet of the (TPA)AuSCH(CH3)2 complex are bent. On the other hand, the Au-S bond breaks in the excited state for the simple complex, and TDDFT is no longer an adequate method. The excited state energy landscape of gold phosphine thiolate systems is very complex, with several state crossings. This study also shows that the formation of the [(TPA)AuSCH(CH3)2]2 dimer is favorable in the ground state. The inclusion of dispersion interactions in the calculations affects the optimized geometries of both ground and excited states. Upon excitation, the formation of a Au-Au bond occurs, which results in an increase in energy of the low energy excited states in comparison to the monomer. The experimentally observed emission of the (TPA)AuSCH(CH3)2 complex at 1.86 eV cannot be unambiguously assigned and may originate from several excited states.
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.
Maitra-Burke example of initial-state dependence in time-dependent density-functional theory
Holas, A.; Balawender, R.
2002-01-01
In a recent paper, Maitra and Burke [Phys. Rev. A 63, 042501 (2001); 64, 039901(E) (2001)] have given an interesting and instructive example that illustrates a specific feature of the time-dependent density-functional theory--the dependence of the reconstructed time-dependent potential not only on the electron density, but also on the initial state of the system. However, a concise form of its presentation by these authors is insufficient to reveal all its peculiarities. Our paper represents a very detailed study of this valuable example, intended to facilitate a better understanding and appreciation
Wiwie, Christian; Rauch, Alexander; Haakonsson, Anders
2018-01-01
, no methods exist to integrate time series data with networks, thus preventing the identification of time-dependent systems biology responses. We close this gap with Time Course Network Enrichment (TiCoNE). It combines a new kind of human-augmented clustering with a novel approach to network enrichment...
Goings, Joshua J.; Li, Xiaosong, E-mail: xsli@uw.edu [Department of Chemistry, University of Washington, Seattle, Washington 98195 (United States)
2016-06-21
One of the challenges of interpreting electronic circular dichroism (ECD) band spectra is that different states may have different rotatory strength signs, determined by their absolute configuration. If the states are closely spaced and opposite in sign, observed transitions may be washed out by nearby states, unlike absorption spectra where transitions are always positive additive. To accurately compute ECD bands, it is necessary to compute a large number of excited states, which may be prohibitively costly if one uses the linear-response time-dependent density functional theory (TDDFT) framework. Here we implement a real-time, atomic-orbital based TDDFT method for computing the entire ECD spectrum simultaneously. The method is advantageous for large systems with a high density of states. In contrast to previous implementations based on real-space grids, the method is variational, independent of nuclear orientation, and does not rely on pseudopotential approximations, making it suitable for computation of chiroptical properties well into the X-ray regime.
Time-dependent non-equilibrium dielectric response in QM/continuum approaches
Ding, Feizhi; Lingerfelt, David B.; Li, Xiaosong, E-mail: benedetta.mennucci@unipi.it, E-mail: li@chem.washington.edu [Department of Chemistry, University of Washington, Seattle, Washington 98195 (United States); Mennucci, Benedetta, E-mail: benedetta.mennucci@unipi.it, E-mail: li@chem.washington.edu [Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa (Italy)
2015-01-21
The Polarizable Continuum Models (PCMs) are some of the most inexpensive yet successful methods for including the effects of solvation in quantum-mechanical calculations of molecular systems. However, when applied to the electronic excitation process, these methods are restricted to dichotomously assuming either that the solvent has completely equilibrated with the excited solute charge density (infinite-time limit), or that it retains the configuration that was in equilibrium with the solute prior to excitation (zero-time limit). This renders the traditional PCMs inappropriate for resolving time-dependent solvent effects on non-equilibrium solute electron dynamics like those implicated in the instants following photoexcitation of a solvated molecular species. To extend the existing methods to this non-equilibrium regime, we herein derive and apply a new formalism for a general time-dependent continuum embedding method designed to be propagated alongside the solute’s electronic degrees of freedom in the time domain. Given the frequency-dependent dielectric constant of the solvent, an equation of motion for the dielectric polarization is derived within the PCM framework and numerically integrated simultaneously with the time-dependent Hartree fock/density functional theory equations. Results for small molecular systems show the anticipated dipole quenching and electronic state dephasing/relaxation resulting from out-of-phase charge fluctuations in the dielectric and embedded quantum system.
Time-dependent nonequilibrium soft x-ray response during a spin crossover
van Veenendaal, Michel
2018-03-01
A theoretical framework is developed for better understanding the time-dependent soft-x-ray response of dissipative quantum many-body systems. It is shown how x-ray absorption and resonant inelastic x-ray scattering (RIXS) at transition-metal L edges can provide insight into ultrafast intersystem crossings of importance for energy conversion, ultrafast magnetism, and catalysis. The photoinduced doublet-to-quartet spin crossover on cobalt in Fe-Co Prussian blue analogs is used as a model system to demonstrate how the x-ray response is affected by the nonequilibrium dynamics on a femtosecond time scale. Changes in local spin and symmetry and the underlying mechanism are reflected in strong broadenings, a collapse of clear selection rules during the intersystem crossing, fluctuations in the isotropic branching ratio in x-ray absorption, crystal-field collapse and/or oscillations, and time-dependent anti-Stokes processes in RIXS.
Sissay, Adonay [Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Abanador, Paul; Mauger, François; Gaarde, Mette; Schafer, Kenneth J. [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Lopata, Kenneth, E-mail: klopata@lsu.edu [Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States)
2016-09-07
Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.
Sissay, Adonay; Abanador, Paul; Mauger, François; Gaarde, Mette; Schafer, Kenneth J.; Lopata, Kenneth
2016-01-01
Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.
Truncation scheme of time-dependent density-matrix approach II
Tohyama, Mitsuru [Kyorin University School of Medicine, Mitaka, Tokyo (Japan); Schuck, Peter [Institut de Physique Nucleaire, IN2P3-CNRS, Universite Paris-Sud, Orsay (France); Laboratoire de Physique et de Modelisation des Milieux Condenses, CNRS et Universite Joseph Fourier, Grenoble (France)
2017-09-15
A truncation scheme of the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy for reduced density matrices, where a three-body density matrix is approximated by two-body density matrices, is improved to take into account a normalization effect. The truncation scheme is tested for the Lipkin model. It is shown that the obtained results are in good agreement with the exact solutions. (orig.)
Mundt, Michael; Kuemmel, Stephan
2006-01-01
The integral equation for the time-dependent optimized effective potential (TDOEP) in time-dependent density-functional theory is transformed into a set of partial-differential equations. These equations only involve occupied Kohn-Sham orbitals and orbital shifts resulting from the difference between the exchange-correlation potential and the orbital-dependent potential. Due to the success of an analog scheme in the static case, a scheme that propagates orbitals and orbital shifts in real time is a natural candidate for an exact solution of the TDOEP equation. We investigate the numerical stability of such a scheme. An approximation beyond the Krieger-Li-Iafrate approximation for the time-dependent exchange-correlation potential is analyzed
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.
Time-dependent nonequilibrium soft x-ray response during a spin crossover
van Veenendaal, Michel
2018-03-01
The rapid development of high-brilliance pulsed X-ray sources with femtosecond time resolution has created a need for a better theoretical understanding of the time-dependent soft-X-ray response of dissipative many-body quantum systems. It is demonstrated how soft-X-ray spectroscopies, such as X-ray absorption and resonant inelastic X-ray scattering at transition-metal L-edges, can provide insight into intersystem crossings, such as a spin crossover. The photoinduced doublet-to-quartet spin crossover on cobalt in Fe-Co Prussian blue analogues is used as an example to demonstrate how the X-ray response is affected by the dissipative nonequilibrium dynamics. The time-dependent soft-X-ray spectra provide a wealth of information that reflect the changes in the nonequilibrium initial state via continuously changing spectral lineshapes that cannot be decomposed into initial photoexcited and final metastable spectra, strong broadenings, a collapse of clear selection rules during the intersystem crossing, strong fluctuations in the isotropic branching ratio in X-ray absorption, and crystal-field collapse/oscillations and strongly time-dependent anti-Stokes processes in RIXS.
Dey, Sudip; Karmakar, Amit
2014-02-01
This paper presents the time dependent response of multiple delaminated angle-ply composite pretwisted conical shells subjected to low velocity normal impact. The finite element formulation is based on Mindlin's theory incorporating rotary inertia and effects of transverse shear deformation. An eight-noded isoparametric plate bending element is employed to satisfy the compatibility of deformation and equilibrium of resultant forces and moments at the delamination crack front. A multipoint constraint algorithm is incorporated which leads to asymmetric stiffness matrices. The modified Hertzian contact law which accounts for permanent indentation is utilized to compute the contact force, and the time dependent equations are solved by Newmark's time integration algorithm. Parametric studies are conducted with respect to triggering parameters like laminate configuration, location of delamination, angle of twist, velocity of impactor, and impactor's displacement for centrally impacted shells.
Zhang, Xing; Herbert, John M.
2014-01-01
We revisit the calculation of analytic derivative couplings for configuration interaction singles (CIS), and derive and implement these couplings for its spin-flip variant for the first time. Our algorithm is closely related to the CIS analytic energy gradient algorithm and should be straightforward to implement in any quantum chemistry code that has CIS analytic energy gradients. The additional cost of evaluating the derivative couplings is small in comparison to the cost of evaluating the gradients for the two electronic states in question. Incorporation of an exchange-correlation term provides an ad hoc extension of this formalism to time-dependent density functional theory within the Tamm-Dancoff approximation, without the need to invoke quadratic response theory or evaluate third derivatives of the exchange-correlation functional. Application to several different conical intersections in ethylene demonstrates that minimum-energy crossing points along conical seams can be located at substantially reduced cost when analytic derivative couplings are employed, as compared to use of a branching-plane updating algorithm that does not require these couplings. Application to H 3 near its D 3h geometry demonstrates that correct topology is obtained in the vicinity of a conical intersection involving a degenerate ground state
Rüger, Robert, E-mail: rueger@scm.com [Scientific Computing & Modelling NV, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Department of Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Linnéstr. 2, 04103 Leipzig (Germany); Lenthe, Erik van [Scientific Computing & Modelling NV, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Heine, Thomas [Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Linnéstr. 2, 04103 Leipzig (Germany); Visscher, Lucas [Department of Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands)
2016-05-14
We propose a new method of calculating electronically excited states that combines a density functional theory based ground state calculation with a linear response treatment that employs approximations used in the time-dependent density functional based tight binding (TD-DFTB) approach. The new method termed time-dependent density functional theory TD-DFT+TB does not rely on the DFTB parametrization and is therefore applicable to systems involving all combinations of elements. We show that the new method yields UV/Vis absorption spectra that are in excellent agreement with computationally much more expensive TD-DFT calculations. Errors in vertical excitation energies are reduced by a factor of two compared to TD-DFTB.
Universal time dependence of nighttime F region densities at high latitudes
Beaujardiere, O.D.L.; Wickwar, V.B.; Caudal, G.
1985-01-01
Coordinated EISCAT, Chatanika, and Millstone Hill incoherent scatter radar observations have revealed that in the auroral zone, the nighttime F region densities vary substantially with the longitude of the observing site: EISCAT's densities are the largest and Millstone Hill's are the lowest. The nighttime F region densities measured by the individual radars are not uniform: the regions where the densities are maximum are the so-called ''blobs'' or ''patches'' that have been reported previously. The observations are consistent with the hypothesis that the nighttime densities are produced in significant amounts not by particle precipitation, but by solar EUV radiation, and that they have been transported across the polar cap. The observed differences can be explained by the offset of the geographic and geomagnetic poles. A larger portion of the magnetospheric convection pattern is sunlit when EISCAT is in the midnight sector than when Chatanika is. In winter, when Millstone Hill is in the midnight sector, almost all the auroral oval is in darkness. This universal time effect, which was observed on all coordinated three-radar experiments (September 1981 to February 1982), is illustrated using two periods of coincident radar and satellite observations: November 18--19, and December 15--16, 1981. These two periods were selected because they corresponded to relatively steady conditions. Dynamics Explorer (DE) measurements are used to aid in interpreting the radar observations. De 1 auroral images show what portion of the oval was sunlit. DE 2 data are used to measure the ion drift across the polar cap. Because the altitude of the ionization peak was high, the decay time of the F region density was substantially longer than the transit time across the polar cap
Morzan, Uriel N.; Ramírez, Francisco F.; Scherlis, Damián A.; Oviedo, M. Belén; Sánchez, Cristián G.; Lebrero, Mariano C. González
2014-01-01
This article presents a time dependent density functional theory (TDDFT) implementation to propagate the Kohn-Sham equations in real time, including the effects of a molecular environment through a Quantum-Mechanics Molecular-Mechanics (QM-MM) hamiltonian. The code delivers an all-electron description employing Gaussian basis functions, and incorporates the Amber force-field in the QM-MM treatment. The most expensive parts of the computation, comprising the commutators between the hamiltonian and the density matrix—required to propagate the electron dynamics—, and the evaluation of the exchange-correlation energy, were migrated to the CUDA platform to run on graphics processing units, which remarkably accelerates the performance of the code. The method was validated by reproducing linear-response TDDFT results for the absorption spectra of several molecular species. Two different schemes were tested to propagate the quantum dynamics: (i) a leap-frog Verlet algorithm, and (ii) the Magnus expansion to first-order. These two approaches were confronted, to find that the Magnus scheme is more efficient by a factor of six in small molecules. Interestingly, the presence of iron was found to seriously limitate the length of the integration time step, due to the high frequencies associated with the core-electrons. This highlights the importance of pseudopotentials to alleviate the cost of the propagation of the inner states when heavy nuclei are present. Finally, the methodology was applied to investigate the shifts induced by the chemical environment on the most intense UV absorption bands of two model systems of general relevance: the formamide molecule in water solution, and the carboxy-heme group in Flavohemoglobin. In both cases, shifts of several nanometers are observed, consistently with the available experimental data
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.
Chaplin, Vernon H.; Bellan, Paul M.
2015-12-01
A time-dependent two-fluid model has been developed to understand axial variations in the plasma parameters in a very high density (peak ne≳ 5 ×1019 m-3 ) argon inductively coupled discharge in a long 1.1 cm radius tube. The model equations are written in 1D with radial losses to the tube walls accounted for by the inclusion of effective particle and energy sink terms. The ambipolar diffusion equation and electron energy equation are solved to find the electron density ne(z ,t ) and temperature Te(z ,t ) , and the populations of the neutral argon 4s metastable, 4s resonant, and 4p excited state manifolds are calculated to determine the stepwise ionization rate and calculate radiative energy losses. The model has been validated through comparisons with Langmuir probe ion saturation current measurements; close agreement between the simulated and measured axial plasma density profiles and the initial density rise rate at each location was obtained at pA r=30 -60 mTorr . We present detailed results from calculations at 60 mTorr, including the time-dependent electron temperature, excited state populations, and energy budget within and downstream of the radiofrequency antenna.
Hutter, Jürg
2003-03-01
An efficient formulation of time-dependent linear response density functional theory for the use within the plane wave basis set framework is presented. The method avoids the transformation of the Kohn-Sham matrix into the canonical basis and references virtual orbitals only through a projection operator. Using a Lagrangian formulation nuclear derivatives of excited state energies within the Tamm-Dancoff approximation are derived. The algorithms were implemented into a pseudo potential/plane wave code and applied to the calculation of adiabatic excitation energies, optimized geometries and vibrational frequencies of three low lying states of formaldehyde. An overall good agreement with other time-dependent density functional calculations, multireference configuration interaction calculations and experimental data was found.
First-principles X-ray absorption dose calculation for time-dependent mass and optical density.
Berejnov, Viatcheslav; Rubinstein, Boris; Melo, Lis G A; Hitchcock, Adam P
2018-05-01
A dose integral of time-dependent X-ray absorption under conditions of variable photon energy and changing sample mass is derived from first principles starting with the Beer-Lambert (BL) absorption model. For a given photon energy the BL dose integral D(e, t) reduces to the product of an effective time integral T(t) and a dose rate R(e). Two approximations of the time-dependent optical density, i.e. exponential A(t) = c + aexp(-bt) for first-order kinetics and hyperbolic A(t) = c + a/(b + t) for second-order kinetics, were considered for BL dose evaluation. For both models three methods of evaluating the effective time integral are considered: analytical integration, approximation by a function, and calculation of the asymptotic behaviour at large times. Data for poly(methyl methacrylate) and perfluorosulfonic acid polymers measured by scanning transmission soft X-ray microscopy were used to test the BL dose calculation. It was found that a previous method to calculate time-dependent dose underestimates the dose in mass loss situations, depending on the applied exposure time. All these methods here show that the BL dose is proportional to the exposure time D(e, t) ≃ K(e)t.
He, Shenglai, E-mail: shenglai.he@vanderbilt.edu; Russakoff, Arthur; Li, Yonghui; Varga, Kálmán, E-mail: kalman.varga@vanderbilt.edu [Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235 (United States)
2016-07-21
The spatial current distribution in H-terminated zigzag graphene nanoribbons (ZGNRs) under electrical bias is investigated using time-dependent density-functional theory solved on a real-space grid. A projected complex absorbing potential is used to minimize the effect of reflection at simulation cell boundary. The calculations show that the current flows mainly along the edge atoms in the hydrogen terminated pristine ZGNRs. When a vacancy is introduced to the ZGNRs, loop currents emerge at the ribbon edge due to electrons hopping between carbon atoms of the same sublattice. The loop currents hinder the flow of the edge current, explaining the poor electric conductance observed in recent experiments.
Mewes, Stefanie A; Plasser, Felix; Dreuw, Andreas
2017-03-16
The exciton size of the lowest singlet excited state in a diverse set of organic π-conjugated polymers is studied and found to be a universal, system-independent quantity of approximately 7 Å in the single-chain picture. With time-dependent density functional theory (TDDFT), its value as well as the overall description of the exciton is almost exclusively governed by the amount of nonlocal orbital exchange. This is traced back to the lack of the Coulomb attraction between the electron and hole quasiparticles in pure TDDFT, which is reintroduced only with the admixture of nonlocal orbital exchange.
Maitra, Neepa [Hunter College City University of New York, New York, NY (United States)
2016-07-14
This project investigates the accuracy of currently-used functionals in time-dependent density functional theory, which is today routinely used to predict and design materials and computationally model processes in solar energy conversion. The rigorously-based electron-ion dynamics method developed here sheds light on traditional methods and overcomes challenges those methods have. The fundamental research undertaken here is important for building reliable and practical methods for materials discovery. The ultimate goal is to use these tools for the computational design of new materials for solar cell devices of high efficiency.
Castro, A; Gross, E K U
2014-01-01
We derive the fundamental equations of an optimal control theory for systems containing both quantum electrons and classical ions. The system is modeled with Ehrenfest dynamics, a non-adiabatic variant of molecular dynamics. The general formulation, that needs the fully correlated many-electron wavefunction, can be simplified by making use of time-dependent density-functional theory. In this case, the optimal control equations require some modifications that we will provide. The abstract general formulation is complemented with the simple example of the H 2 + molecule in the presence of a laser field. (paper)
Kuisma, Mikael; Sakko, Arto; Rossi, Tuomas P.; Larsen, Ask H.; Enkovaara, Jussi; Lehtovaara, Lauri; Rantala, Tapio T.
2015-01-01
We observe using ab initio methods that localized surface plasmon resonances in icosahedral silver nanoparticles enter the asymptotic region already between diameters of 1 and 2 nm, converging close to the classical quasistatic limit around 3.4 eV. We base the observation on time-dependent density-functional theory simulations of the icosahedral silver clusters Ag$_{55}$ (1.06 nm), Ag$_{147}$ (1.60 nm), Ag$_{309}$ (2.14 nm), and Ag$_{561}$ (2.68 nm). The simulation method combines the adiabat...
Fernando, Ranelka G; Balhoff, Mary C; Lopata, Kenneth
2015-02-10
Non-Hermitian real-time time-dependent density functional theory was used to compute the Si L-edge X-ray absorption spectrum of α-quartz using an embedded finite cluster model and atom-centered basis sets. Using tuned range-separated functionals and molecular orbital-based imaginary absorbing potentials, the excited states spanning the pre-edge to ∼20 eV above the ionization edge were obtained in good agreement with experimental data. This approach is generalizable to TDDFT studies of core-level spectroscopy and dynamics in a wide range of materials.
Analytical solution for beam with time-dependent boundary conditions versus response spectrum
Gou, P.F.; Panahi, K.K.
2001-01-01
This paper studies the responses of a uniform simple beam for which the supports are subjected to time-dependent conditions. Analytical solution in terms of series was presented for two cases: (1) Two supports of a simple beam are subjected to a harmonic motion, and (2) One of the two supports is stationary while the other is subjected to a harmonic motion. The results of the analytical solution were investigated and compared with the results of conventional response spectrum method using the beam finite element model. One of the applications of the results presented in this paper can be used to assess the adequacy and accuracy of the engineering approaches such as response spectra methods. It has been found that, when the excitation frequency equals the fundamental frequency of the beam, the results from response spectrum method are in good agreement with the exact calculation. The effects of initial conditions on the responses are also examined. It seems that the non-zero initial velocity has pronounced effects on the displacement time histories but it has no effect on the maximum accelerations. (author)
Time-dependent changes in rat lymphocyte activity in response to isolation
Jessop, J.J.; Bayer, B.M.
1986-01-01
The authors have found that isolation of rats, previously adapted to group-housing conditions, resulted in time-dependent changes in mitogenic and cytolytic responses of lymphocytes. A depression (40-60%) of the uptake of 3 H-thymidine by splenic and blood lymphocytes stimulated with either phytohemagglutinin (PHA) or lipopolysaccharide (LPS) was observed during the first 48 hours after transfer of the animals to individual cages. Within 4 days the mitogenic response increased and was comparable to that of animals which had been continuously group-housed. The response continued to increase and by 10 days was enhanced by 2 to 4 fold and remained elevated for at least 8 weeks. Similar changes in activity were observed with both splenic and blood lymphocytes, however, thymic lymphocytes taken from isolated animals demonstrated no change in reactivity to PHA. As with mitogenic responses, the cytolytic activity of splenic lymphocytes was also depressed during the initial days of isolation and as isolation continued, the activity returned to normal and was significantly enhanced (80%) within 5 weeks. These data show that changes in lymphocyte activity are dependent on the duration of exposure to isolated housing conditions and may be a part of the acute, adaptive and chronic phases of the response of rats to the stress of isolation
Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application.
Li, Zhendong; Liu, Wenjian; Zhang, Yong; Suo, Bingbing
2011-04-07
The excited states of open-shell systems calculated by unrestricted Kohn-Sham-based time-dependent density functional theory (U-TD-DFT) are often heavily spin-contaminated and hence meaningless. This is solved ultimately by the recently proposed spin-adapted time-dependent density functional theory (TD-DFT) (S-TD-DFT) [J. Chem. Phys. 133, 064106 (2010)]. Unlike the standard restricted open-shell Kohn-Sham-based TD-DFT (R-TD-DFT) which can only access the singlet-coupled single excitations, the S-TD-DFT can capture both the singlet- and triplet-coupled single excitations with the same computational effort as the U-TD-DFT. The performances of the three approaches (U-TD-DFT, R-TD-DFT, and S-TD-DFT) are compared for both the spin-conserving and spin-flip excitations of prototypical open-shell systems, the nitrogen (N(2)(+)) and naphthalene (C(10)H(8)(+)) cations. The results show that the S-TD-DFT gives rise to balanced descriptions of excited states of open-shell systems.
Collision dynamics of H+ + N2 at low energies based on time-dependent density-functional theory
Yu, W.; Zhang, Y.; Zhang, F. S.; Hutton, R.; Zou, Y.; Gao, C.-Z.; Wei, B.
2018-02-01
Using time-dependent density-functional theory at the level of local density approximation augmented by a self-interaction correction and coupled non-adiabatically to molecular dynamics, we study, from a theoretical perspective, scattering dynamics of the proton in collisions with the N2 molecule at 30 eV. Nine different collision configurations are employed to analyze the proton energy loss spectra, electron depletion, scattering angles and self-interaction effects. Our results agree qualitatively with the experimental data and previous theoretical calculations. The discrepancies are ascribed to the limitation of the theoretical models in use. We find that self-interaction effects can significantly influence the electron capture and the excited diatomic vibrational motion, which is in consistent with other calculations. In addition, it is found that the molecular structure can be readily retrieved from the proton energy loss spectra due to a significant momentum transfer in head-on collisions.
The genomic response of Ishikawa cells to bisphenol A exposure is dose- and time-dependent
Naciff, Jorge M.; Khambatta, Zubin S.; Reichling, Timothy D.; Carr, Gregory J.; Tiesman, Jay P.; Singleton, David W.; Khan, Sohaib A.; Daston, George P.
2010-01-01
A reliable in vitro model to determine the potential estrogenic activity of chemicals of interest is still unavailable. To further investigate the usefulness of a human-derived cell line, we determined the transcriptional changes induced by bisphenol A (BPA) in Ishikawa cells at various doses (1 nM, 100 nM, 10 μM, and 100 μM) and time points (8, 24 and 48 h) by comparing the response of approximately 38,500 human genes and ESTs between treatment groups and controls (vehicle-treated). By trend analysis, we determined that the expression of 2794 genes was modified by BPA in a dose- and time-dependent manner (p ≤ 0.0001). However, the majority of gene expression changes induced in Ishikawa cells were elicited by the highest doses of BPA evaluated (10-100 μM), while the genomic response of the cells exposed to low doses of BPA was essentially negligible. By comparing the Ishikawa cells' response to BPA vs.17α-ethynyl estradiol we determined that the change in the expression of 307 genes was identical in the direction of the change, although the magnitude of the change for some genes was different. Further, the response of Ishikawa cells to high doses of BPA shared similarities to the estrogenic response of the rat uterus, specifically, 362 genes were regulated in a similar manner in vivo as well as in vitro. Gene ontology analysis indicated that BPA results in changes to multiple molecular pathways affecting various biological processes particularly associated with cell organization and biogenesis, regulation of translation, cell proliferation, and intracellular transport; processes also affected by estrogen exposure in the uterus of the rat. These results indicate that Ishikawa cells are capable of generating a biologically relevant estrogenic response after exposure to chemicals with varied estrogenic activity, and offer an in vitro model to assess this mode of action.
Abadi, Mohammad Tahaye
2015-01-01
A recursive solution method is derived for the transient response of one-dimensional structures subjected to the general form of time dependent boundary conditions. Unlike previous solution methods that assumed the separation of variables, the present method involves formulating and solving the dynamic problems using the summation of two single-argument functions satisfying the motion equation. Based on boundary and initial conditions, a recursive procedure is derived to determine the single-argument functions. Such a procedure is applied to the general form of boundary conditions, and an analytical solution is derived by solving the recursive equation. The present solution method is implemented for base excitation problems, and the results are compared with those of the previous analytical solution and the Finite element (FE) analysis. The FE results converge to the present analytical solution, although considerable error is found in predicting a solution method on the basis of the separation of variables. The present analytical solution predicts the transient response for wave propagation problems in broadband excitation frequencies.
Abadi, Mohammad Tahaye [Aerospace Research Institute, Tehran (Iran, Islamic Republic of)
2015-10-15
A recursive solution method is derived for the transient response of one-dimensional structures subjected to the general form of time dependent boundary conditions. Unlike previous solution methods that assumed the separation of variables, the present method involves formulating and solving the dynamic problems using the summation of two single-argument functions satisfying the motion equation. Based on boundary and initial conditions, a recursive procedure is derived to determine the single-argument functions. Such a procedure is applied to the general form of boundary conditions, and an analytical solution is derived by solving the recursive equation. The present solution method is implemented for base excitation problems, and the results are compared with those of the previous analytical solution and the Finite element (FE) analysis. The FE results converge to the present analytical solution, although considerable error is found in predicting a solution method on the basis of the separation of variables. The present analytical solution predicts the transient response for wave propagation problems in broadband excitation frequencies.
Time dependency of morphological remodeling of endothelial cells in response to substrate stiffness
Goli-Malekabadi, Zahra; Tafazzoli-shadpour, Mohammad; Tamayol, Ali; Seyedjafari, Ehsan
2017-01-01
Introduction: Substrate stiffness regulates cellular behavior as cells experience different stiffness values of tissues in the body. For example, endothelial cells (ECs) covering the inner layer of blood vessels are exposed to different stiffness values due to various pathologic and physiologic conditions. Despite numerous studies, cells by time span sense mechanical properties of the substrate, but the response is not well understood. We hypothesized that time is a major determinant influencing the behavior of cells seeded on substrates of varying stiffness. Methods: We monitored cell spreading, internal structure, 3D topography, and the viability of ECs over 24 hours of culture on polydimethylsiloxane (PDMS) substrates with two different degrees of elastic modulus. Results: Despite significant differences in cell spreading after cell seeding, cells showed a similar shape and internal structure after 24 hours of culture on both soft and stiff substrates. However, 3D topographical images confirmed existence of rich lamellipodia and filopodia around the cells cultured on stiffer PDMS substrates. Conclusion: It was concluded that the response of ECs to the substrate stiffness was time dependent with initial enhanced cellular spreading and viability on stiffer substrates. Results can provide a better comprehension of cell mechanotransduction for tissue engineering applications. PMID:28546952
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.
TIMOC-ESP, Time-Dependent Response Function by Monte-Carlo with Interface to Program TIMOC-72
Jaarsma, R.; Perlando, J.M.; Rief, H.
1981-01-01
1 - Description of problem or function: TIMOC-ESP is an 'Event Scanning Program' to analyse the events (collision or boundary crossing parameters) of Monte Carlo particle transport problems. It is a modular program and belongs to the TIMOC code system. Whilst TIMOC-72 deals with stationary problems, the time-dependence is dealt with in ESP. TIMOC-ESP is primarily designed to calculate the time-dependent response functions such as energy-dependent fluxes and currents at interfaces. 2 - Method of solution: The output of TIMOC-72 is transferred to TIMOC-ESP using a data set which acts as an interface between the two programs. Time dependent transport events are sampled at each crossing of any specified boundary in TIMOC. TIMOC-72 provides the parameters for ESP which are: - time of the event; - neutron weight; - cosine of the angle between the flight direction and the normal to the surface; - the indices of both regions; - the history number. Fundamentally, three time options are permitted by ESP, which give the current, the angular flux and the time-integrated flux functions between two specified regions. An eventual extension to other quantities is simple and straight- forward - ESP will accept input data for other options such as the calculation of the point flux, the collision density and the flux derived from this estimator, but the coding required for these calculations has yet to be implemented (1977). 3 - Restrictions on the complexity of the problem: The number of parameters must be between 5 and 50. The number of time intervals is at most 50
Brink, van den P.J.; Braak, ter C.J.F.
1999-01-01
In this paper a novel multivariate method is proposed for the analysis of community response data from designed experiments repeatedly sampled in time. The long-term effects of the insecticide chlorpyrifos on the invertebrate community and the dissolved oxygen (DO)–pH–alkalinity–conductivity
Wang, RuLin; Zheng, Xiao; Kwok, YanHo; Xie, Hang; Chen, GuanHua; Yam, ChiYung
2015-01-01
Understanding electronic dynamics on material surfaces is fundamentally important for applications including nanoelectronics, inhomogeneous catalysis, and photovoltaics. Practical approaches based on time-dependent density functional theory for open systems have been developed to characterize the dissipative dynamics of electrons in bulk materials. The accuracy and reliability of such approaches depend critically on how the electronic structure and memory effects of surrounding material environment are accounted for. In this work, we develop a novel squared-Lorentzian decomposition scheme, which preserves the positive semi-definiteness of the environment spectral matrix. The resulting electronic dynamics is guaranteed to be both accurate and convergent even in the long-time limit. The long-time stability of electronic dynamics simulation is thus greatly improved within the current decomposition scheme. The validity and usefulness of our new approach are exemplified via two prototypical model systems: quasi-one-dimensional atomic chains and two-dimensional bilayer graphene
Lian, Cheng; Zhao, Shuangliang; Liu, Honglai; Wu, Jianzhong
2016-11-28
Understanding the charging kinetics of electric double layers is of fundamental importance for the design and development of novel electrochemical devices such as supercapacitors and field-effect transistors. In this work, we study the dynamic behavior of room-temperature ionic liquids using a classical time-dependent density functional theory that accounts for the molecular excluded volume effects, the electrostatic correlations, and the dispersion forces. While the conventional models predict a monotonic increase of the surface charge with time upon application of an electrode voltage, our results show that dispersion between ions results in a non-monotonic increase of the surface charge with the duration of charging. Furthermore, we investigate the effects of van der Waals attraction between electrode/ionic-liquid interactions on the charging processes.
Wang, RuLin; Zheng, Xiao; Kwok, YanHo; Xie, Hang; Chen, GuanHua; Yam, ChiYung
2015-04-14
Understanding electronic dynamics on material surfaces is fundamentally important for applications including nanoelectronics, inhomogeneous catalysis, and photovoltaics. Practical approaches based on time-dependent density functional theory for open systems have been developed to characterize the dissipative dynamics of electrons in bulk materials. The accuracy and reliability of such approaches depend critically on how the electronic structure and memory effects of surrounding material environment are accounted for. In this work, we develop a novel squared-Lorentzian decomposition scheme, which preserves the positive semi-definiteness of the environment spectral matrix. The resulting electronic dynamics is guaranteed to be both accurate and convergent even in the long-time limit. The long-time stability of electronic dynamics simulation is thus greatly improved within the current decomposition scheme. The validity and usefulness of our new approach are exemplified via two prototypical model systems: quasi-one-dimensional atomic chains and two-dimensional bilayer graphene.
Sears, John S.; Koerzdoerfer, Thomas; Zhang, Cai-Rong; Brédas, Jean-Luc
2011-10-01
Long-range corrected hybrids represent an increasingly popular class of functionals for density functional theory (DFT) that have proven to be very successful for a wide range of chemical applications. In this Communication, we examine the performance of these functionals for time-dependent (TD)DFT descriptions of triplet excited states. Our results reveal that the triplet energies are particularly sensitive to the range-separation parameter; this sensitivity can be traced back to triplet instabilities in the ground state coming from the large effective amounts of Hartree-Fock exchange included in these functionals. As such, the use of standard long-range corrected functionals for the description of triplet states at the TDDFT level is not recommended.
Besley, Nicholas A
2016-10-11
The computational cost of calculations of K-edge X-ray absorption spectra using time-dependent density functional (TDDFT) within the Tamm-Dancoff approximation is significantly reduced through the introduction of a severe integral screening procedure that includes only integrals that involve the core s basis function of the absorbing atom(s) coupled with a reduced quality numerical quadrature for integrals associated with the exchange and correlation functionals. The memory required for the calculations is reduced through construction of the TDDFT matrix within the absorbing core orbitals excitation space and exploiting further truncation of the virtual orbital space. The resulting method, denoted fTDDFTs, leads to much faster calculations and makes the study of large systems tractable. The capability of the method is demonstrated through calculations of the X-ray absorption spectra at the carbon K-edge of chlorophyll a, C 60 and C 70 .
Dose- and Time-Dependent Response of Human Leukemia (HL-60 Cells to Arsenic Trioxide Treatment
Paul B. Tchounwou
2006-06-01
Full Text Available The treatment of acute promyelocytic leukemia (APL has been based on the administration of all-trans retinoic acid plus anthracycline chemotherapy, which is very effective as first line therapy; however 25 to 30% of patients will relapse with their disease becoming refractory to conventional therapy. Recently, studies have shown arsenic trioxide to be effective in the treatment of acute promyelocytic leukemia. In this study, we used the human leukemia (HL-60 cell line as a model to evaluate the cytoxicity of arsenic trioxide based on the MTT assay. Data obtained from this assay indicated that arsenic trioxide significantly reduced the viability of HL-60 cells, showing LD50 values of 14.26 + 0.5ÃŽÂ¼g/mL, 12.54 + 0.3ÃŽÂ¼g/mL, and 6.4 + 0.6ÃŽÂ¼g/mL upon 6, 12, and 24 hours of exposure, respectively; indicating a dose- and time-dependent response relationship. Findings from the present study indicate that arsenic trioxide is highly cytotoxic to human leukemia (HL-60 cells, supporting its use as an effective therapeutic agent in the management of acute promyelocytic leukemia.
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.
Mota, Elder A V; Neto, Abel F G; Marques, Francisco C; Mota, Gunar V S; Martins, Marcelo G; Costa, Fabio L P; Borges, Rosivaldo S; Neto, Antonio M J C
2018-07-01
The electronic structures and optical properties of triphenylamine-functionalized graphene (G-TPA) doped with transition metals, using water as a solvent, were theoretically investigated to verify the efficiency of photocatalytic hydrogen production with the use of transition metals. This study was performed by Density Functional Theory and Time-dependent Density Functional Theory through Gaussian 09W software, adopting the B3LYP functional for all structures. The 6-31g(d) basis set was used for H, C and N atoms, and the LANL2DZ basis set for transition metals using the Effective Core Potentials method. Two approaches were adopted: (1) using single metallic dopants (Ni, Pd, Fe, Os and Pt) and (2) using combinations of Ni with the other dopants (NiPd, NiPt, NiFe and NiOs). The DOS spectra reveal an increase of accessible states in the valence shell, in addition to a gap decrease for all dopants. This doping also increases the absorption in the visible region of solar radiation where sunlight is most intense (400 nm to 700 nm), with additional absorption peaks. The results lead us to propose the G-TPA structures doped with Ni, Pd, Pt, NiPt or NiPd to be novel catalysts for the conversion of solar energy for photocatalytic hydrogen production, since they improve the absorption of solar energy in the range of interest for solar radiation; and act as reaction centers, reducing the required overpotential for hydrogen production from water.
Kühn, Michael [Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe (Germany); Weigend, Florian, E-mail: florian.weigend@kit.edu [Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe (Germany); Institut für Nanotechnologie, Karlsruher Institut für Technologie, Postfach 3640, 76021 Karlsruhe (Germany)
2014-12-14
“Spin-forbidden” transitions are calculated for an eight-membered set of iridium-containing candidate molecules for organic light-emitting diodes (OLEDs) using two-component time-dependent density functional theory. Phosphorescence lifetimes (obtained from averaging over relevant excitations) are compared to experimental data. Assessment of parameters like non-distorted and distorted geometric structures, density functionals, relativistic Hamiltonians, and basis sets was done by a thorough study for Ir(ppy){sub 3} focussing not only on averaged phosphorescence lifetimes, but also on the agreement of the triplet substate structure with experimental data. The most favorable methods were applied to an eight-membered test set of OLED candidate molecules; Boltzmann-averaged phosphorescence lifetimes were investigated concerning the convergence with the number of excited states and the changes when including solvent effects. Finally, a simple model for sorting out molecules with long averaged phosphorescence lifetimes is developed by visual inspection of computationally easily achievable one-component frontier orbitals.
Time-Dependent Response Versus Scan Angle for MODIS Reflective Solar Bands
Sun, Junqiang; Xiong, Xiaoxiong; Angal, Amit; Chen, Hongda; Wu, Aisheng; Geng, Xu
2014-01-01
The Moderate Resolution Imaging Spectroradiometer (MODIS) instruments currently operate onboard the National Aeronautics and Space Administration (NASA's) Terra and Aqua spacecraft, launched on December 18, 1999 and May 4, 2002, respectively. MODIS has 36 spectral bands, among which 20 are reflective solar bands (RSBs) covering a spectral range from 0.412 to 2.13 µm. The RSBs are calibrated on orbit using a solar diffuser (SD) and an SD stability monitor and with additional measurements from lunar observations via a space view (SV) port. Selected pseudo-invariant desert sites are also used to track the RSB on-orbit gain change, particularly for short-wavelength bands. MODIS views the Earth surface, SV, and the onboard calibrators using a two-sided scan mirror. The response versus scan angle (RVS) of the scan mirror was characterized prior to launch, and its changes are tracked using observations made at different angles of incidence from onboard SD, lunar, and Earth view (EV) measurements. These observations show that the optical properties of the scan mirror have experienced large wavelength-dependent degradation in both the visible and near infrared spectral regions. Algorithms have been developed to track the on-orbit RVS change using the calibrators and the selected desert sites. These algorithms have been applied to both Terra and Aqua MODIS Level 1B (L1B) to improve the EV data accuracy since L1B Collection 4, refined in Collection 5, and further improved in the latest Collection 6 (C6). In C6, two approaches have been used to derive the time-dependent RVS for MODIS RSB. The first approach relies on data collected from sensor onboard calibrators and mirror side ratios from EV observations. The second approach uses onboard calibrators and EV response trending from selected desert sites. This approach is mainly used for the bands with much larger changes in their time-dependent RVS, such as the Terra MODIS bands 1-4, 8, and 9 and the Aqua MODIS bands 8- and 9
Maitra, Neepa [City Univ. (CUNY), NY (United States). Dept. of Physics
2017-08-31
The first US-based summer school and workshop on Time-Dependent Density Functional Theory (TDDFT) was held July 11-21, 2017 in Telluride, CO. This grant provided funding to enable 33 students to attend the school, specifically with lodging and registration fee reductions. TDDFT is increasingly used in computational molecular and materials science to calculate electronic-excitation spectra and dynamics in a wide variety of applications, including photocatalysis, photo-controlled bond dissociation, and light-induced charge transfer. Software development in this community targets multiple software packages, many of which are open source, such as octopus, NWchem and Qb@ll, which are the ones our school focused on. The goal of this first iteration was to create a home for a national community of scholars, including users and developers, with a deep understanding of TDDFT, its capabilities, limitations, and high-performance computing context. We used this opportunity to explore interest in such an event in the future and based on overwhelmingly positive feedback from students and teachers, we intend to hold a similar school+workshop every two years in the US, in order to maintain the high level of interest that we witnessed and the enthusiasm amongst participants.
Yao, Yao; Sun, Ke-Wei; Luo, Zhen; Ma, Haibo
2018-01-18
The accurate theoretical interpretation of ultrafast time-resolved spectroscopy experiments relies on full quantum dynamics simulations for the investigated system, which is nevertheless computationally prohibitive for realistic molecular systems with a large number of electronic and/or vibrational degrees of freedom. In this work, we propose a unitary transformation approach for realistic vibronic Hamiltonians, which can be coped with using the adaptive time-dependent density matrix renormalization group (t-DMRG) method to efficiently evolve the nonadiabatic dynamics of a large molecular system. We demonstrate the accuracy and efficiency of this approach with an example of simulating the exciton dissociation process within an oligothiophene/fullerene heterojunction, indicating that t-DMRG can be a promising method for full quantum dynamics simulation in large chemical systems. Moreover, it is also shown that the proper vibronic features in the ultrafast electronic process can be obtained by simulating the two-dimensional (2D) electronic spectrum by virtue of the high computational efficiency of the t-DMRG method.
Heßelmann, Andreas
2015-04-14
Molecular excitation energies have been calculated with time-dependent density-functional theory (TDDFT) using random-phase approximation Hessians augmented with exact exchange contributions in various orders. It has been observed that this approach yields fairly accurate local valence excitations if combined with accurate asymptotically corrected exchange-correlation potentials used in the ground-state Kohn-Sham calculations. The inclusion of long-range particle-particle with hole-hole interactions in the kernel leads to errors of 0.14 eV only for the lowest excitations of a selection of three alkene, three carbonyl, and five azabenzene molecules, thus surpassing the accuracy of a number of common TDDFT and even some wave function correlation methods. In the case of long-range charge-transfer excitations, the method typically underestimates accurate reference excitation energies by 8% on average, which is better than with standard hybrid-GGA functionals but worse compared to range-separated functional approximations.
Malloci, G.; Cappellini, G.; Mulas, G.; Mattoni, A.
2013-01-01
We report a comparative study of the optoelectronic properties of small acenes (benzene, anthracene, and pentacene) and their bis-triisopropylsilylethynyl (TIPS) functionalized counterparts. We computed the fundamental gap using density functional theory (DFT) in the framework of the ΔSCF scheme, and the optical absorption spectra by means of time-dependent DFT. Upon TIPS functionalization we observed a lowering of the ionization energy and a rise of the electron affinity; we consequently predict a systematic reduction of the fundamental electronic gap which decreases from ∼ 40% for benzene to ∼ 16% for pentacene. This trend is reflected in the computed optical absorption spectra: for all TIPS-molecules the onset of absorption is red-shifted as compared to their plain precursors. In the case of TIPS-pentacene, in particular, the computed spectrum agrees with the available experimental data. - Highlights: • We evaluate the effect of triisopropylsilylethynyl (TIPS)-substitution on acenes. • We compared the fundamental gap and the optical absorption as a function of size. • We found a general gap reduction following TIPS functionalization. • The gap reduction decreases at increasing size, from 40% for n = 1 to 16% for n = 5. • The onset of absorption is red-shifted as compared to TIPS precursors
Yost, Dillon C.; Yao, Yi; Kanai, Yosuke
2017-09-01
In ion irradiation processes, electronic stopping power describes the energy transfer rate from the irradiating ion to the target material's electrons. Due to the scarcity and significant uncertainties in experimental electronic stopping power data for materials beyond simple solids, there has been growing interest in the use of first-principles theory for calculating electronic stopping power. In recent years, advances in high-performance computing have opened the door to fully first-principles nonequilibrium simulations based on real-time time-dependent density functional theory (RT-TDDFT). While it has been demonstrated that the RT-TDDFT approach is capable of predicting electronic stopping power for a wide range of condensed matter systems, there has yet to be an exhaustive examination of the physical and numerical approximations involved and their effects on the calculated stopping power. We discuss the results of such a study for crystalline silicon with protons as irradiating ions. We examine the influences of key approximations in RT-TDDFT nonequilibrium simulations on the calculated electronic stopping power, including approximations related to basis sets, finite size effects, exchange-correlation approximation, pseudopotentials, and more. Finally, we propose a simple and efficient correction scheme to account for the contribution from core-electron excitations to the stopping power, as it was found to be significant for large proton velocities.
Huix-Rotllant, Miquel, E-mail: miquel.huix@gmail.com; Ferré, Nicolas, E-mail: nicolas.ferre@univ-amu.fr [Institut de Chimie Radicalaire (UMR-7273), Aix-Marseille Université, CNRS, 13397 Marseille Cedex 20 (France)
2014-04-07
Even though time-dependent density-functional theory (TDDFT) works generally well for describing excited states energies and properties in the Franck-Condon region, it can dramatically fail in predicting photochemistry, notably when electronic state crossings occur. Here, we assess the ability of TDDFT to describe the photochemistry of an important class of triplet sensitizers, namely, aromatic ketones. We take acetophenone as a test molecule, for which accurate ab initio results exist in the literature. Triplet acetophenone is generated thanks to an exotic three-state crossing involving one singlet and two triplets states (i.e., a simultaneous intersystem crossing and triplet conical intersection), thus being a stringent test for approximate TDDFT. We show that most exchange-correlation functionals can only give a semi-qualitative picture of the overall photochemistry, in which the three-state crossing is rather represented as a triplet conical intersection separated from the intersystem crossing. The best result overall is given by the double hybrid functional mPW2PLYP, which is even able to reproduce quantitatively the three-state crossing region. We rationalize this results by noting that double hybrid functionals include a larger portion of double excitation character to the excited states.
Lima, Frederico A; Bjornsson, Ragnar; Weyhermüller, Thomas; Chandrasekaran, Perumalreddy; Glatzel, Pieter; Neese, Frank; DeBeer, Serena
2013-12-28
X-ray absorption spectroscopy (XAS) is a widely used experimental technique capable of selectively probing the local structure around an absorbing atomic species in molecules and materials. When applied to heavy elements, however, the quantitative interpretation can be challenging due to the intrinsic spectral broadening arising from the decrease in the core-hole lifetime. In this work we have used high-energy resolution fluorescence detected XAS (HERFD-XAS) to investigate a series of molybdenum complexes. The sharper spectral features obtained by HERFD-XAS measurements enable a clear assignment of the features present in the pre-edge region. Time-dependent density functional theory (TDDFT) has been previously shown to predict K-pre-edge XAS spectra of first row transition metal compounds with a reasonable degree of accuracy. Here we extend this approach to molybdenum K-edge HERFD-XAS and present the necessary calibration. Modern pure and hybrid functionals are utilized and relativistic effects are accounted for using either the Zeroth Order Regular Approximation (ZORA) or the second order Douglas-Kroll-Hess (DKH2) scalar relativistic approximations. We have found that both the predicted energies and intensities are in excellent agreement with experiment, independent of the functional used. The model chosen to account for relativistic effects also has little impact on the calculated spectra. This study provides an important calibration set for future applications of molybdenum HERFD-XAS to complex catalytic systems.
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.
Wopperer, P.; Dinh, P.M.; Reinhard, P.-G.; Suraud, E.
2015-01-01
There are various ways to analyze the dynamical response of clusters and molecules to electromagnetic perturbations. Particularly rich information can be obtained from measuring the properties of electrons emitted in the course of the excitation dynamics. Such an analysis of electron signals covers observables such as total ionization, Photo-Electron Spectra (PES), Photoelectron Angular Distributions (PAD), and ideally combined PES/PAD. It has a long history in molecular physics and was increasingly used in cluster physics as well. Recent progress in the design of new light sources (high intensity, high frequency, ultra short pulses) opens new possibilities for measurements and thus has renewed the interest on these observables, especially for the analysis of various dynamical scenarios, well beyond a simple access to electronic density of states. This, in turn, has motivated many theoretical investigations of the dynamics of electronic emission for molecules and clusters up to such a complex and interesting system as C 60 . A theoretical tool of choice is here Time-Dependent Density Functional Theory (TDDFT) propagated in real time and on a spatial grid, and augmented by a Self-Interaction Correction (SIC). This provides a pertinent, robust, and efficient description of electronic emission including the detailed pattern of PES and PAD. A direct comparison between experiments and well founded elaborate microscopic theories is thus readily possible, at variance with more demanding observables such as for example fragmentation or dissociation cross sections. The purpose of this paper is to describe the theoretical tools developed on the basis of real-time and real-space TDDFT and to address in a realistic manner the analysis of electronic emission following irradiation of clusters and molecules by various laser pulses. After a general introduction, we shall present in a second part the available experimental results motivating such studies, starting from the simplest
Malloci, G.; Cappellini, G.; Mulas, G.; Mattoni, A.
2011-01-01
Graphical abstract: Electronic absorption spectra of the neutral molecules of the four PAH classes considered, as computed using the real-time real-space TD-DFT. Highlights: →We present a systematic comparative study of families of PAHs. → We computed electronic, optical, and transport properties as a function of size. → We considered oligoacenes, phenacenes, circumacenes, and oligorylenes. → Circumacenes have the best transport properties compared to the other classes. → Oligorylenes are much more efficient in absorbing low-energy photons. - Abstract: Homologous classes of polycyclic aromatic hydrocarbons (PAHs) in their crystalline state are among the most promising materials for organic opto-electronics. Following previous works on oligoacenes we present a systematic comparative study of the electronic, optical, and transport properties of oligoacenes, phenacenes, circumacenes, and oligorylenes. Using density functional theory (DFT) and time-dependent DFT we computed: (i) electron affinities and first ionization energies; (ii) quasiparticle correction to the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap; (iii) molecular reorganization energies and (iv) electronic absorption spectra of neutral and ±1 charged systems. The excitonic effects are estimated by comparing the optical gap and the quasiparticle corrected HOMO-LUMO energy gap. For each molecular property computed, general trends as a function of molecular size and charge state are discussed. Overall, we find that circumacenes have the best transport properties, displaying a steeper decrease of the molecular reorganization energy at increasing sizes, while oligorylenes are much more efficient in absorbing low-energy photons in comparison to the other classes.
Chalabala, Jan; Uhlig, Frank; Slavíček, Petr
2018-03-29
Ionization in the condensed phase and molecular clusters leads to a complicated chain of processes with coupled electron-nuclear dynamics. It is difficult to describe such dynamics with conventional nonadiabatic molecular dynamics schemes since the number of states swiftly increases as the molecular system grows. It is therefore attractive to use a direct electron and nuclear propagation such as the real-time time-dependent density functional theory (RT-TDDFT). Here we report a RT-TDDFT benchmark study on simulations of singly and doubly ionized states of a water monomer and dimer as a prototype for more complex processes in a condensed phase. We employed the RT-TDDFT based Ehrenfest molecular dynamics with a generalized gradient approximate (GGA) functional and compared it with wave-function-based surface hopping (SH) simulations. We found that the initial dynamics of a singly HOMO ionized water dimer is similar for both the RT-TDDFT/GGA and the SH simulations but leads to completely different reaction channels on a longer time scale. This failure is attributed to the self-interaction error in the GGA functionals and it can be avoided by using hybrid functionals with large fraction of exact exchange (represented here by the BHandHLYP functional). The simulations of doubly ionized states are reasonably described already at the GGA level. This suggests that the RT-TDDFT/GGA method could describe processes following the autoionization processes such as Auger emission, while its applicability to more complex processes such as intermolecular Coulombic decay remains limited.
Holland, Jason P; Green, Jennifer C
2010-04-15
The electronic absorption spectra of a range of copper and zinc complexes have been simulated by using time-dependent density functional theory (TD-DFT) calculations implemented in Gaussian03. In total, 41 exchange-correlation (XC) functionals including first-, second-, and third-generation (meta-generalized gradient approximation) DFT methods were compared in their ability to predict the experimental electronic absorption spectra. Both pure and hybrid DFT methods were tested and differences between restricted and unrestricted calculations were also investigated by comparison of analogous neutral zinc(II) and copper(II) complexes. TD-DFT calculated spectra were optimized with respect to the experimental electronic absorption spectra by use of a Matlab script. Direct comparison of the performance of each XC functional was achieved both qualitatively and quantitatively by comparison of optimized half-band widths, root-mean-squared errors (RMSE), energy scaling factors (epsilon(SF)), and overall quality-of-fit (Q(F)) parameters. Hybrid DFT methods were found to outperform all pure DFT functionals with B1LYP, B97-2, B97-1, X3LYP, and B98 functionals providing the highest quantitative and qualitative accuracy in both restricted and unrestricted systems. Of the functionals tested, B1LYP gave the most accurate results with both average RMSE and overall Q(F) 0.990) for the copper complexes. The XC functional performance in spin-restricted TD-DFT calculations on the zinc complexes was found to be slightly worse. PBE1PBE, mPW1PW91 and B1LYP gave the most accurate results with typical RMSE and Q(F) values between 5.3 and 7.3%, and epsilon(SF) around 0.930. These studies illustrate the power of modern TD-DFT calculations for exploring excited state transitions of metal complexes. 2009 Wiley Periodicals, Inc.
Li, Zhendong; Liu, Wenjian
2011-11-21
The recently proposed spin-adapted time-dependent density functional theory (S-TD-DFT) [Z. Li and W. Liu, J. Chem. Phys. 133, 064106 (2010)] resolves the spin-contamination problem in describing singly excited states of high spin open-shell systems. It is an extension of the standard restricted open-shell Kohn-Sham-based TD-DFT which can only access those excited states due to singlet-coupled single excitations. It is also far superior over the unrestricted Kohn-Sham-based TD-DFT (U-TD-DFT) which suffers from severe spin contamination for those excited states due to triplet-coupled single excitations. Nonetheless, the accuracy of S-TD-DFT for high spin open-shell systems is still inferior to TD-DFT for well-behaved closed-shell systems. The reason can be traced back to the violation of the spin degeneracy conditions (SDC) by approximate exchange-correlation (XC) functionals. Noticing that spin-adapted random phase approximation (S-RPA) can indeed maintain the SDC by virtue of the Wigner-Eckart theorem, a hybrid ansatz combining the good of S-TD-DFT and S-RPA can immediately be envisaged. The resulting formalism, dubbed as X-TD-DFT, is free of spin contamination and can also be viewed as a S-RPA correction to the XC kernel of U-TD-DFT. Compared with S-TD-DFT, X-TD-DFT leads to much improved results for the low-lying excited states of, e.g., N(2)(+), yet with much reduced computational cost. Therefore, X-TD-DFT can be recommended for routine calculations of excited states of high spin open-shell systems.
Calibration of the fine-structure constant of graphene by time-dependent density-functional theory
Sindona, A.; Pisarra, M.; Vacacela Gomez, C.; Riccardi, P.; Falcone, G.; Bellucci, S.
2017-11-01
One of the amazing properties of graphene is the ultrarelativistic behavior of its loosely bound electrons, mimicking massless fermions that move with a constant velocity, inversely proportional to a fine-structure constant αg of the order of unity. The effective interaction between these quasiparticles is, however, better controlled by the coupling parameter αg*=αg/ɛ , which accounts for the dynamic screening due to the complex permittivity ɛ of the many-valence electron system. This concept was introduced in a couple of previous studies [Reed et al., Science 330, 805 (2010) and Gan et al., Phys. Rev. B 93, 195150 (2016)], where inelastic x-ray scattering measurements on crystal graphite were converted into an experimentally derived form of αg* for graphene, over an energy-momentum region on the eV Å -1 scale. Here, an accurate theoretical framework is provided for αg*, using time-dependent density-functional theory in the random-phase approximation, with a cutoff in the interaction between excited electrons in graphene, which translates to an effective interlayer interaction in graphite. The predictions of the approach are in excellent agreement with the above-mentioned measurements, suggesting a calibration method to substantially improve the experimental derivation of αg*, which tends to a static limiting value of ˜0.14 . Thus, the ab initio calibration procedure outlined demonstrates the accuracy of perturbation expansion treatments for the two-dimensional gas of massless Dirac fermions in graphene, in parallel with quantum electrodynamics.
Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory
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...
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.
Rebolini, Elisa, E-mail: elisa.rebolini@kjemi.uio.no; Toulouse, Julien, E-mail: julien.toulouse@upmc.fr [Laboratoire de Chimie Théorique, Sorbonne Universités, UPMC Univ Paris 06, CNRS, 4 place Jussieu, F-75005 Paris (France)
2016-03-07
We present a range-separated linear-response time-dependent density-functional theory (TDDFT) which combines a density-functional approximation for the short-range response kernel and a frequency-dependent second-order Bethe-Salpeter approximation for the long-range response kernel. This approach goes beyond the adiabatic approximation usually used in linear-response TDDFT and aims at improving the accuracy of calculations of electronic excitation energies of molecular systems. A detailed derivation of the frequency-dependent second-order Bethe-Salpeter correlation kernel is given using many-body Green-function theory. Preliminary tests of this range-separated TDDFT method are presented for the calculation of excitation energies of the He and Be atoms and small molecules (H{sub 2}, N{sub 2}, CO{sub 2}, H{sub 2}CO, and C{sub 2}H{sub 4}). The results suggest that the addition of the long-range second-order Bethe-Salpeter correlation kernel overall slightly improves the excitation energies.
Tumakov, Dmitry A.; Telnov, Dmitry A.; Maltsev, Ilia A.; Plunien, Günter; Shabaev, Vladimir M.
2017-10-01
We develop an efficient numerical implementation of the relativistic time-dependent density functional theory (RTDDFT) to study multielectron highly-charged ions subject to intense linearly-polarized laser fields. The interaction with the electromagnetic field is described within the electric dipole approximation. The resulting time-dependent relativistic Kohn-Sham (RKS) equations possess an axial symmetry and are solved accurately and efficiently with the help of the time-dependent generalized pseudospectral method. As a case study, we calculate multiphoton ionization probabilities of the neutral argon atom and argon-like xenon ion. Relativistic effects are assessed by comparison of our present results with existing non-relativistic data.
Hu, Zhongwei; Autschbach, Jochen; Jensen, Lasse
2014-09-28
Resonance hyper-Rayleigh scattering (HRS) of molecules and metal clusters have been simulated based on a time-dependent density functional theory approach. The resonance first-order hyperpolarizability (β) is obtained by implementing damped quadratic response theory using the (2n + 1) rule. To test this implementation, the prototypical dipolar molecule para-nitroaniline (p-NA) and the octupolar molecule crystal violet are used as benchmark systems. Moreover, small silver clusters Ag 8 and Ag 20 are tested with a focus on determining the two-photon resonant enhancement arising from the strong metal transition. Our results show that, on a per atom basis, the small silver clusters possess two-photon enhanced HRS comparable to that of larger nanoparticles. This finding indicates the potential interest of using small metal clusters for designing new nonlinear optical materials.
Zhang, Yu; Mukamel, Shaul; Khalil, Munira; Govind, Niranjan
2015-12-08
Valence-to-core (VtC) X-ray emission spectroscopy (XES) has emerged as a powerful technique for the structural characterization of complex organometallic compounds in realistic environments. Since the spectrum represents electronic transitions from the ligand molecular orbitals to the core holes of the metal centers, the approach is more chemically sensitive to the metal-ligand bonding character compared with conventional X-ray absorption techniques. In this paper we study how linear-response time-dependent density functional theory (LR-TDDFT) can be harnessed to simulate K-edge VtC X-ray emission spectra reliably. LR-TDDFT allows one to go beyond the single-particle picture that has been extensively used to simulate VtC-XES. We consider seven low- and high-spin model complexes involving chromium, manganese, and iron transition metal centers. Our results are in good agreement with experiment.
Dynamical response of the Ising model to the time dependent magnetic field with white noise
Akıncı, Ümit
2018-03-01
The effect of the white noise in time dependent magnetic field on the dynamic behavior of the Ising model has been investigated within the effective field theory based on Glauber type of stochastic process. Discrete white noise has been chosen from both Gaussian and uniform probability distributions. Detailed investigation on probability distribution of dynamical order parameter results that, both type of noise distributions yield the same probability distribution related to the dynamical order parameter, namely Gaussian probability distribution. The variation of the parameters that describe the probability distribution of dynamical order parameter (mean value and standard deviation) with temperature and strength of the noise have been inspected. Also, it has been shown that, rising strength of the noise can induce dynamical phase transition in the system.
Li, Zhendong; Liu, Wenjian
2010-08-14
The spin-adaptation of single-reference quantum chemical methods for excited states of open-shell systems has been nontrivial. The primary reason is that the configuration space, generated by a truncated rank of excitations from only one component of a reference multiplet, is spin-incomplete. Those "missing" configurations are of higher ranks and can, in principle, be recaptured by a particular class of excitation operators. However, the resulting formalisms are then quite involved and there are situations [e.g., time-dependent density functional theory (TD-DFT) under the adiabatic approximation] that prevent one from doing so. To solve this issue, we propose here a tensor-coupling scheme that invokes all the components of a reference multiplet (i.e., a tensor reference) rather than increases the excitation ranks. A minimal spin-adapted n-tuply excited configuration space can readily be constructed by tensor products between the n-tuple tensor excitation operators and the chosen tensor reference. Further combined with the tensor equation-of-motion formalism, very compact expressions for excitation energies can be obtained. As a first application of this general idea, a spin-adapted open-shell random phase approximation is first developed. The so-called "translation rule" is then adopted to formulate a spin-adapted, restricted open-shell Kohn-Sham (ROKS)-based TD-DFT (ROKS-TD-DFT). Here, a particular symmetry structure has to be imposed on the exchange-correlation kernel. While the standard ROKS-TD-DFT can access only excited states due to singlet-coupled single excitations, i.e., only some of the singly excited states of the same spin (S(i)) as the reference, the new scheme can capture all the excited states of spin S(i)-1, S(i), or S(i)+1 due to both singlet- and triplet-coupled single excitations. The actual implementation and computation are very much like the (spin-contaminated) unrestricted Kohn-Sham-based TD-DFT. It is also shown that spin-contaminated spin
Setiawan, D.; Sethio, D.; Martoprawiro, M.A.; Filatov, M.; Gaol, FL; Nguyen, QV
2012-01-01
Strong quenching of fluorescence was recently observed in pyridine solutions of 9,10-dicyanoanthracene chromophore. It was hypothesized that quenching may be attributed to the formation of bound charge transfer complexes in the excited states of the molecules. In this work, using time-dependent
Time-dependent responses of rat troponin I and cardiac injury following isoproterenol administration
Sabaheta Hasić
2011-02-01
Full Text Available Aim To develop a rat model of myocardial infarction induced by isoproterenol (ISO. We investigated a type of histological myocardial changes and cardiac troponin I (TnI kinetic. Methods The study has used adult, male, Wistar strain rats. Rats were distributed in ISO and control groups. Rats treated with ISO were divided into groups according to the time of cTnI and myocardial lesion analyses: ISO I (30’, ISO II (60’, ISO III (120’ and ISO IV (240’. We determined cTnI (Life Diagnostics Inc. West Chester PA, USA in the serum by ELISA method. We performed histological analysis on the specimens of left ventricular wall stained by hematoxillin-eosin (HE method. Results The irst statistically signiicant rise of cTnI was noted 30 minutes after the ISO administration. There was no statistically signiicant difference between cTnI mean values among the ISO groups. Observed myocardial histological changes were time dependent. Conclusions This model can be suitable for cardioprotective and cardiotoxicity supstance investigations followed by cTnI measurement in blood. The similarity between induced myocardial lesion on animal model in our study and human myocardial lesion in ischemia give us suficient impulse for further preclinical researches of new cardiac markers.
Guo-Jun Kang
2016-11-01
Full Text Available The electronic geometries and optical properties of two D-π-A type zinc porphyrin dyes (NCH3-YD2 and TPhe-YD were systematically investigated by density functional theory (DFT and time-dependent density functional theory (TD-DFT to reveal the origin of significantly altered charge transfer enhancement by changing the electron donor of the famous porphyrin-based sensitizer YD2-o-C8. The molecular geometries and photophysical properties of dyes before and after binding to the TiO2 cluster were fully investigated. From the analyses of natural bond orbital (NBO, extended charge decomposition analysis (ECDA, and electron density variations (Δρ between the excited state and ground state, it was found that the introduction of N(CH32 and 1,1,2-triphenylethene groups enhanced the intramolecular charge-transfer (ICT character compared to YD2-o-C8. The absorption wavelength and transition possess character were significantly influenced by N(CH32 and 1,1,2-triphenylethene groups. NCH3-YD2 with N(CH32 groups in the donor part is an effective way to improve the interactions between the dyes and TiO2 surface, light having efficiency (LHE, and free energy change (ΔGinject, which is expected to be an efficient dye for use in dye-sensitized solar cells (DSSCs.
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...
Enhanced responses to tumor immunization following total body irradiation are time-dependent.
Adi Diab
Full Text Available The development of successful cancer vaccines is contingent on the ability to induce effective and persistent anti-tumor immunity against self-antigens that do not typically elicit immune responses. In this study, we examine the effects of a non-myeloablative dose of total body irradiation on the ability of tumor-naïve mice to respond to DNA vaccines against melanoma. We demonstrate that irradiation followed by lymphocyte infusion results in a dramatic increase in responsiveness to tumor vaccination, with augmentation of T cell responses to tumor antigens and tumor eradication. In irradiated mice, infused CD8(+ T cells expand in an environment that is relatively depleted in regulatory T cells, and this correlates with improved CD8(+ T cell functionality. We also observe an increase in the frequency of dendritic cells displaying an activated phenotype within lymphoid organs in the first 24 hours after irradiation. Intriguingly, both the relative decrease in regulatory T cells and increase in activated dendritic cells correspond with a brief window of augmented responsiveness to immunization. After this 24 hour window, the numbers of dendritic cells decline, as does the ability of mice to respond to immunizations. When immunizations are initiated within the period of augmented dendritic cell activation, mice develop anti-tumor responses that show increased durability as well as magnitude, and this approach leads to improved survival in experiments with mice bearing established tumors as well as in a spontaneous melanoma model. We conclude that irradiation can produce potent immune adjuvant effects independent of its ability to induce tumor ablation, and that the timing of immunization and lymphocyte infusion in the irradiated host are crucial for generating optimal anti-tumor immunity. Clinical strategies using these approaches must therefore optimize such parameters, as the correct timing of infusion and vaccination may mean the difference
Paretzke, H.G.; Jacob, P.; Mueller, H.; Proehl, G.
1989-01-01
After major releases of radionuclides into the atmosphere fast reaction of authorities will be necessary to inform the public of potential consequences and to consider and optimize mitigating actions. These activities require availability of well designed computer models, adequate and fast measurements and prior training of responsible persons. The quantitative assessment models should be capable of taking into account of actual atmospheric dispersion conditions, actual deposition situation (dry, rain, snow, fog), seasonal status of the agriculture, food processing and distribution pathways, etc. In this paper the usefulness of such models will be discussed, their limitations, the relative importance of exposure pathways and a selection of important methods to decrease the activity in food products after an accident. Real-time reactor accident consequence models should be considered as a condition sine qua non for responsible use of nuclear power for electricity production
Time-dependent leaf proteome alterations of Brachypodium distachyon in response to drought stress.
Tatli, Ozge; Sogutmaz Ozdemir, Bahar; Dinler Doganay, Gizem
2017-08-01
For the first time, a comprehensive proteome analysis was conducted on Brachypodium leaves under drought stress. Gradual changes in response to drought stress were monitored. Drought is one of the major stress factors that dramatically affect the agricultural productivity worldwide. Improving the yield under drought is an urgent challenge in agriculture. Brachypodium distachyon is a model species for monocot plants such as wheat, barley and several potential biofuel grasses. In the current study, a comprehensive proteome analysis was conducted on Brachypodium leaves under different levels of drought application. To screen gradual changes upon drought, Brachypodium leaves subjected to drought for 4, 8 and 12 days were collected for each treatment day and relative water content of the leaves was measured for each time point. Cellular responses of Brachypodium were investigated through a proteomic approach involving two dimensional difference gel electrophoresis (2D-DIGE) and mass spectrometry (MS). Among 497 distinct spots in Brachypodium protein repertoire, a total of 13 differentially expressed proteins (DEPs) were identified as responsive to drought by mass spectrometry and classified according to their functions using bioinformatics tools. The biological functions of DEPs included roles in photosynthesis, protein folding, antioxidant mechanism and metabolic processes, which responded differentially at each time point of drought treatment. To examine further transcriptional expression of the genes that code identified protein, quantitative real time PCR (qRT-PCR) was performed. Identified proteins will contribute to the studies involving development of drought-resistant crop species and lead to the delineation of molecular mechanisms in drought response.
Plug-and-Play Multicellular Circuits with Time-Dependent Dynamic Responses.
Urrios, Arturo; Gonzalez-Flo, Eva; Canadell, David; de Nadal, Eulàlia; Macia, Javier; Posas, Francesc
2018-04-20
Synthetic biology studies aim to develop cellular devices for biomedical applications. These devices, based on living instead of electronic or electromechanic technology, might provide alternative treatments for a wide range of diseases. However, the feasibility of these devices depends, in many cases, on complex genetic circuits that must fulfill physiological requirements. In this work, we explored the potential of multicellular architectures to act as an alternative to complex circuits for implementation of new devices. As a proof of concept, we developed specific circuits for insulin or glucagon production in response to different glucose levels. Here, we show that fundamental features, such as circuit's affinity or sensitivity, are dependent on the specific configuration of the multicellular consortia, providing a method for tuning these properties without genetic engineering. As an example, we have designed and built circuits with an incoherent feed-forward loop architecture (FFL) that can be easily adjusted to generate single pulse responses. Our results might serve as a blueprint for future development of cellular devices for glycemia regulation in diabetic patients.
van Faassen, M; de Boeij, PL; van Leeuwen, R; Berger, JA; Snijders, JG
2003-01-01
We provide a successful approach towards the solution of the longstanding problem of the large overestimation of the static polarizability of conjugated oligomers obtained using the local density approximation within density-functional theory. The local approximation is unable to describe the highly
Current densities in a space-time-dependent and CP-violating Higgs background in the adiabatic limit
Comelli, D.; Pietroni, M.; Riotto, A.
1996-01-01
Motivated by cosmological applications such as electroweak baryogenesis, we develop a field theoretic approach to the computation of particle currents on a space-time-dependent and CP-violating Higgs background in the adiabatic limit. We consider the standard model with two Higgs doublets and CP violation in the scalar sector, and compute both fermionic and Higgs currents by means of an expansion in the background fields describing the profile of the bubble wall. We discuss the gauge dependence of the results and the renormalization of the current operators, showing that in the limit of local equilibrium, no extra renormalization conditions are needed in order to specify the system completely. copyright 1996 The American Physical Society
Hanson-Heine, Magnus W. D.; George, Michael W.; Besley, Nicholas A.
2018-06-01
The restricted excitation subspace approximation is explored as a basis to reduce the memory storage required in linear response time-dependent density functional theory (TDDFT) calculations within the Tamm-Dancoff approximation. It is shown that excluding the core orbitals and up to 70% of the virtual orbitals in the construction of the excitation subspace does not result in significant changes in computed UV/vis spectra for large molecules. The reduced size of the excitation subspace greatly reduces the size of the subspace vectors that need to be stored when using the Davidson procedure to determine the eigenvalues of the TDDFT equations. Furthermore, additional screening of the two-electron integrals in combination with a reduction in the size of the numerical integration grid used in the TDDFT calculation leads to significant computational savings. The use of these approximations represents a simple approach to extend TDDFT to the study of large systems and make the calculations increasingly tractable using modest computing resources.
Su, Xiaoxing; Jiang, Lan [Beijing Institute of Technology, Laser Micro/Nano Fabrication Laboratory, School of Mechanical Engineering, Beijing (China); Wang, Feng [Beijing Institute of Technology, School of Physics, Beijing (China); Su, Gaoshi [Beijing Institute of Technology, School of Mechatronical Engineering, Beijing (China); Qu, Liangti [Beijing Institute of Technology, Key Laboratory of Cluster Science, Ministry of Education, School of Chemistry, Beijing (China); Lu, Yongfeng [University of Nebraska-Lincoln, Department of Electrical Engineering, Lincoln, NE (United States)
2017-07-15
In this study, we adopted time-dependent density functional theory to investigate the optical properties of monolayer MoS{sub 2} and the effect of intense few-cycle femtosecond laser pulses on these properties. The electron dynamics of monolayer MoS{sub 2} under few-cycle and multi-cycle laser irradiation were described. The polarization direction of the laser had a marked effect on the energy absorption and electronic excitation of monolayer MoS{sub 2} because of anisotropy. Change in the polarization direction of few-cycle pulse changed the absorbed energy by a factor over 4000. Few-cycle pulse showed a higher sensitivity to the electronic property of material than multi-cycle pulse. The modulation of the dielectric properties of the material was observed on the femtosecond time scale. The negative divergence appeared in the real part of the function at low frequencies and photoinduced blue shift occurred due to Burstein-Moss effect. The irradiation of femtosecond laser caused the dielectric response within the infrared region and introduced anisotropy to the in-plane optical properties. Laser-based engineering of optical properties through controlling transient electron dynamics expands the functionality of MoS{sub 2} and has potential applications in direction-dependent optoelectronic devices. (orig.)
Requist, Ryan; Pankratov, Oleg
2011-01-01
We prove that if the two-body terms in the equation of motion for the one-body reduced density matrix are approximated by ground-state functionals, the eigenvalues of the one-body reduced density matrix (occupation numbers) remain constant in time. This deficiency is related to the inability of such an approximation to account for relative phases in the two-body reduced density matrix. We derive an exact differential equation giving the functional dependence of these phases in an interacting Landau-Zener model and study their behavior in short- and long-time regimes. The phases undergo resonances whenever the occupation numbers approach the boundaries of the interval [0,1]. In the long-time regime, the occupation numbers display correlation-induced oscillations and the memory dependence of the functionals assumes a simple form.
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.
Franken, N. A.; van der Laarse, A.; Bosker, F. J.; Reynart, I. W.; van Ravels, F. J.; Strootman, E.; Wondergem, J.
1992-01-01
The hearts of 9 to 12-weeks-old Sprague-Dawley rats were locally irradiated with a single dose of 20 Gy. The effects on myocardial norepinephrine concentrations and on alpha-adrenergic and beta-adrenergic receptor densities was examined up to 16 months post-treatment. Myocardial norepinephrine
Spetz, Johan; Rudqvist, Nils; Langen, Britta; Parris, Toshima Z; Dalmo, Johanna; Schüler, Emil; Wängberg, Bo; Nilsson, Ola; Helou, Khalil; Forssell-Aronsson, Eva
2018-05-01
Patients with neuroendocrine tumors expressing somatostatin receptors are often treated with 177 Lu[Lu]-octreotate. Despite being highly effective in animal models, 177 Lu[Lu]-octreotate-based therapies in the clinical setting can be optimized further. The aims of the study were to identify and elucidate possible optimization venues for 177 Lu[Lu]-octreotate tumor therapy by characterizing transcriptional responses in the GOT1 small intestine neuroendocrine tumor model in nude mice. GOT1-bearing female BALB/c nude mice were intravenously injected with 15 MBq 177 Lu[Lu]-octreotate (non-curative amount) or mock-treated with saline solution. Animals were killed 1, 3, 7 or 41 d after injection. Total RNA was extracted from the tumor samples and profiled using Illumina microarray expression analysis. Differentially expressed genes were identified (treated vs. control) and pathway analysis was performed. Distribution of differentially expressed transcripts indicated a time-dependent treatment response in GOT1 tumors after 177 Lu[Lu]-octreotate administration. Regulation of CDKN1A, BCAT1 and PAM at 1 d after injection was compatible with growth arrest as the initial response to treatment. Upregulation of APOE and BAX at 3 d, and ADORA2A, BNIP3, BNIP3L and HSPB1 at 41 d after injection suggests first activation and then inhibition of the intrinsic apoptotic pathway during tumor regression and regrowth, respectively. Transcriptional analysis showed radiation-induced apoptosis as an early response after 177 Lu[Lu]-octreotate administration, followed by pro-survival transcriptional changes in the tumor during the regrowth phase. Time-dependent changes in cell cycle and apoptosis-related processes suggest different time points after radionuclide therapy when tumor cells may be more susceptible to additional treatment, highlighting the importance of timing when administering multiple therapeutic agents. Copyright © 2018 The Authors. Published by Elsevier Inc. All
Head-Marsden, Kade; Mazziotti, David A
2015-02-07
For an open, time-dependent quantum system, Lindblad derived the most general modification of the quantum Liouville equation in the Markovian approximation that models environmental effects while preserving the non-negativity of the system's density matrix. While Lindblad's modification is correct for N-electron density matrices, solution of the Liouville equation with a Lindblad operator causes the one-electron reduced density matrix (1-RDM) to violate the Pauli exclusion principle. Consequently, after a short time, the 1-RDM is not representable by an ensemble N-electron density matrix (not ensemble N-representable). In this communication, we derive the necessary and sufficient constraints on the Lindbladian matrix within the Lindblad operator to ensure that the 1-RDM remains N-representable for all time. The theory is illustrated by considering the relaxation of an excitation in several molecules F2, N2, CO, and BeH2 subject to environmental noise.
Habershon, Scott
2013-01-01
We introduce a new approach for calculating quantum time-correlation functions and time-dependent expectation values in many-body thermal systems; both electronically adiabatic and non-adiabatic cases can be treated. Our approach uses a path integral simulation to sample an initial thermal density matrix; subsequent evolution of this density matrix is equivalent to solution of the time-dependent Schrödinger equation, which we perform using a linear expansion of Gaussian wavepacket basis functions which evolve according to simple classical-like trajectories. Overall, this methodology represents a formally exact approach for calculating time-dependent quantum properties; by introducing approximations into both the imaginary-time and real-time propagations, this approach can be adapted for complex many-particle systems interacting through arbitrary potentials. We demonstrate this method for the spin Boson model, where we find good agreement with numerically exact calculations. We also discuss future directions of improvement for our approach with a view to improving accuracy and efficiency
Habershon, Scott
2013-09-14
We introduce a new approach for calculating quantum time-correlation functions and time-dependent expectation values in many-body thermal systems; both electronically adiabatic and non-adiabatic cases can be treated. Our approach uses a path integral simulation to sample an initial thermal density matrix; subsequent evolution of this density matrix is equivalent to solution of the time-dependent Schrödinger equation, which we perform using a linear expansion of Gaussian wavepacket basis functions which evolve according to simple classical-like trajectories. Overall, this methodology represents a formally exact approach for calculating time-dependent quantum properties; by introducing approximations into both the imaginary-time and real-time propagations, this approach can be adapted for complex many-particle systems interacting through arbitrary potentials. We demonstrate this method for the spin Boson model, where we find good agreement with numerically exact calculations. We also discuss future directions of improvement for our approach with a view to improving accuracy and efficiency.
Mosquera, Martín A.
2017-10-01
Provided the initial state, the Runge-Gross theorem establishes that the time-dependent (TD) external potential of a system of non-relativistic electrons determines uniquely their TD electronic density, and vice versa (up to a constant in the potential). This theorem requires the TD external potential and density to be Taylor-expandable around the initial time of the propagation. This paper presents an extension without this restriction. Given the initial state of the system and evolution of the density due to some TD scalar potential, we show that a perturbative (not necessarily weak) TD potential that induces a non-zero divergence of the external force-density, inside a small spatial subset and immediately after the initial propagation time, will cause a change in the density within that subset, implying that the TD potential uniquely determines the TD density. In this proof, we assume unitary evolution of wavefunctions and first-order differentiability (which does not imply analyticity) in time of the internal and external force-densities, electronic density, current density, and their spatial derivatives over the small spatial subset and short time interval.
Mapping axonal density and average diameter using non-monotonic time-dependent gradient-echo MRI
Nunes, Daniel; Cruz, Tomás L; Jespersen, Sune N
2017-01-01
available in the clinic, or extremely long acquisition schemes to extract information from parameter-intensive models. In this study, we suggest that simple and time-efficient multi-gradient-echo (MGE) MRI can be used to extract the axon density from susceptibility-driven non-monotonic decay in the time...... the quantitative results are compared against ground-truth histology, they seem to reflect the axonal fraction (though with a bias, as evident from Bland-Altman analysis). As well, the extra-axonal fraction can be estimated. The results suggest that our model is oversimplified, yet at the same time evidencing......-dependent signal. We show, both theoretically and with simulations, that a non-monotonic signal decay will occur for multi-compartmental microstructures – such as axons and extra-axonal spaces, which we here used in a simple model for the microstructure – and that, for axons parallel to the main magnetic field...
Muñoz Burgos, J. M., E-mail: jmunozbu@pppl.gov; Stutman, D.; Tritz, K. [Department of Physics and Astronomy, Johns Hopkins University, Baltimore, Maryland 21218 (United States); Barbui, T.; Schmitz, O. [Department of Engineering Physics, University of Wisconsin-Madison, Madison, Wisconsin 53706 (United States)
2016-11-15
Helium line-ratios for electron temperature (T{sub e}) and density (n{sub e}) plasma diagnostic in the Scrape-Off-Layer (SOL) and edge regions of tokamaks are widely used. Due to their intensities and proximity of wavelengths, the singlet, 667.8 and 728.1 nm, and triplet, 706.5 nm, visible lines have been typically preferred. Time-dependency of the triplet line (706.5 nm) has been previously analyzed in detail by including transient effects on line-ratios during gas-puff diagnostic applications. In this work, several line-ratio combinations within each of the two spin systems are analyzed with the purpose of eliminating transient effects to extend the application of this powerful diagnostic to high temporal resolution characterization of plasmas. The analysis is done using synthetic emission modeling and diagnostic for low electron density NSTX SOL plasma conditions by several visible lines. Quasi-static equilibrium and time-dependent models are employed to evaluate transient effects of the atomic population levels that may affect the derived electron temperatures and densities as the helium gas-puff penetrates the plasma. The analysis of a wider range of spectral lines will help to extend this powerful diagnostic to experiments where the wavelength range of the measured spectra may be constrained either by limitations of the spectrometer or by other conflicting lines from different ions.
Vikas
2011-01-01
Evolution of the helium atom in a strong time-dependent (TD) magnetic field (B) of strength up to 10 11 G is investigated through a quantum fluid dynamics (QFD) based current-density functional theory (CDFT). The TD-QFD-CDFT computations are performed through numerical solution of a single generalized nonlinear Schroedinger equation employing vector exchange-correlation potentials and scalar exchange-correlation density functionals that depend both on the electronic charge-density and the current-density. The results are compared with that obtained from a B-TD-QFD-DFT approach (based on conventional TD-DFT) under similar numerical constraints but employing only scalar exchange-correlation potential dependent on electronic charge-density only. The B-TD-QFD-DFT approach, at a particular TD magnetic field-strength, yields electronic charge- and current-densities as well as exchange-correlation potential resembling with that obtained from the time-independent studies involving static (time-independent) magnetic fields. However, TD-QFD-CDFT electronic charge- and current-densities along with the exchange-correlation potential and energy differ significantly from that obtained using B-TD-QFD-DFT approach, particularly at field-strengths >10 9 G, representing dynamical effects of a TD field. The work concludes that when a helium atom is subjected to a strong TD magnetic field of order >10 9 G, the conventional TD-DFT based approach differs 'dynamically' from the CDFT based approach under similar computational constraints. (author)
Castro, A., E-mail: acastro@bifi.es [Institute for Biocomputation and Physics of Complex Systems (BIFI) and Zaragoza Scientific Center for Advanced Modelling (ZCAM), University of Zaragoza, 50018 Zaragoza (Spain); Isla, M. [Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, 47005 Valladolid (Spain); Martinez, Jose I. [Departamento de Fisica Teorica de la Materia Condensada, Universidad Autonoma de Madrid, ES-28049 Madrid (Spain); Alonso, J.A. [Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, 47005 Valladolid (Spain)
2012-05-03
Graphical abstract: Two trajectories for the collision of a proton with the Lithium tetramer. On the left, the proton is scattered away, and a Li{sub 2} molecule plus two isolated Lithium atoms result. On the right, the proton is captured and a LiH molecule is created. Highlights: Black-Right-Pointing-Pointer Scattering of a proton with Lithium clusters described from first principles. Black-Right-Pointing-Pointer Description based on non-adiabatic molecular dynamics. Black-Right-Pointing-Pointer The electronic structure is described with time-dependent density-functional theory. Black-Right-Pointing-Pointer The method allows to discern reaction channels depending on initial parameters. - Abstract: We have employed non-adiabatic molecular dynamics based on time-dependent density-functional theory to characterize the scattering behavior of a proton with the Li{sub 4} cluster. This technique assumes a classical approximation for the nuclei, effectively coupled to the quantum electronic system. This time-dependent theoretical framework accounts, by construction, for possible charge transfer and ionization processes, as well as electronic excitations, which may play a role in the non-adiabatic regime. We have varied the incidence angles in order to analyze the possible reaction patterns. The initial proton kinetic energy of 10 eV is sufficiently high to induce non-adiabatic effects. For all the incidence angles considered the proton is scattered away, except in one interesting case in which one of the Lithium atoms captures it, forming a LiH molecule. This theoretical formalism proves to be a powerful, effective and predictive tool for the analysis of non-adiabatic processes at the nanoscale.
Persico, F.; Power, E.A.
1987-01-01
The time dependence of the dressing-undressing process, i.e., the acquiring or losing by a source of a boson field intensity and hence of a field energy density in its neighborhood, is considered by examining some simple soluble models. First, the loss of the virtual field is followed in time when a point source is suddenly decoupled from a neutral scalar meson field. Second, an initially bare point source acquires a virtual meson cloud as the coupling is switched on. The third example is that of an initially bare molecule interacting with the vacuum of the electromagnetic field to acquire a virtual photon cloud. In all three cases the dressing-undressing is shown to take place within an expanding sphere of radius r = ct centered at the source. At each point in space the energy density tends, for large times, to that of the ground state of the total system. Differences in the time dependence of the dressing between the massive scalar field and the massless electromagnetic field are discussed. The results are also briefly discussed in the light of Feinberg's ideas on the nature of half-dressed states in quantum field theory
Lankadurai, Brian P.; Wolfe, David M.; Simpson, Andre J.; Simpson, Myrna J.
2011-01-01
1 H NMR-based metabolomics was used to examine the response of the earthworm Eisenia fetida after exposure to sub-lethal concentrations of phenanthrene over time. Earthworms were exposed to 0.025 mg/cm 2 of phenanthrene (1/64th of the LC 50 ) via contact tests over four days. Earthworm tissues were extracted using a mixture of chloroform, methanol and water, resulting in polar and non-polar fractions that were analyzed by 1 H NMR after one, two, three and four days. NMR-based metabolomic analyses revealed heightened E. fetida responses with longer phenanthrene exposure times. Amino acids alanine and glutamate, the sugar maltose, the lipids cholesterol and phosphatidylcholine emerged as potential indicators of phenanthrene exposure. The conversion of succinate to fumarate in the Krebs cycle was also interrupted by phenanthrene. Therefore, this study shows that NMR-based metabolomics is a powerful tool for elucidating time-dependent relationships in addition to the mode of toxicity of phenanthrene in earthworm exposure studies. - Highlights: → NMR-based earthworm metabolomic analysis of the mode of action of phenanthrene is presented. → The earthworm species E. fetida were exposed to sub-lethal phenanthrene concentrations. → Both polar and non-polar metabolites of E. fetida tissue extracts were analyzed by 1 H NMR. → Longer phenanthrene exposure times resulted in heightened earthworm responses. → An interruption of the Krebs cycle was also observed due to phenanthrene exposure. - 1 H NMR metabolomics is used to determine the relationship between phenanthrene exposure and the metabolic response of the earthworm E. fetida over time and also to elucidate the phenanthrene mode of toxicity.
Yu, W.; Gao, C.-Z.; Zhang, Y.; Zhang, F. S.; Hutton, R.; Zou, Y.; Wei, B.
2018-03-01
We calculate electron capture and ionization cross sections of N2 impacted by the H+ projectile at keV energies. To this end, we employ the time-dependent density-functional theory coupled nonadiabatically to molecular dynamics. To avoid the explicit treatment of the complex density matrix in the calculation of cross sections, we propose an approximate method based on the assumption of constant ionization rate over the period of the projectile passing the absorbing boundary. Our results agree reasonably well with experimental data and semi-empirical results within the measurement uncertainties in the considered energy range. The discrepancies are mainly attributed to the inadequate description of exchange-correlation functional and the crude approximation for constant ionization rate. Although the present approach does not predict the experiments quantitatively for collision energies below 10 keV, it is still helpful to calculate total cross sections of ion-molecule collisions within a certain energy range.
Li, Shaohong L; Truhlar, Donald G
2015-07-14
Time-dependent density functional theory (TDDFT) with conventional local and hybrid functionals such as the local and hybrid generalized gradient approximations (GGA) seriously underestimates the excitation energies of Rydberg states, which limits its usefulness for applications such as spectroscopy and photochemistry. We present here a scheme that modifies the exchange-enhancement factor to improve GGA functionals for Rydberg excitations within the TDDFT framework while retaining their accuracy for valence excitations and for the thermochemical energetics calculated by ground-state density functional theory. The scheme is applied to a popular hybrid GGA functional and tested on data sets of valence and Rydberg excitations and atomization energies, and the results are encouraging. The scheme is simple and flexible. It can be used to correct existing functionals, and it can also be used as a strategy for the development of new functionals.
Tarighi Ahmadpour, Mahdi; Rostamnejadi, Ali; Hashemifar, S. Javad
2018-04-01
We study the electronic structure and optical properties of a body-centered tetragonal phase of carbon (bct-C4) within the framework of time-dependent density functional theory and Bethe-Salpeter equation. The results indicate that the optical properties of bct-C4 are strongly affected by the electron-hole interaction. It is demonstrated that the long-range corrected exchange-correlation kernels could fairly reproduce the Bethe-Salpeter equation results. The effective carrier number reveals that at energies above 30 eV, the excitonic effects are not dominant any more and that the optical transitions originate mainly from electronic excitations. The emerged peaks in the calculated electron energy loss spectra are discussed in terms of plasmon excitations and interband transitions. The results of the research indicate that bct-C4 is an indirect wide-band-gap semiconductor, which is transparent in the visible region and opaque in the ultraviolet spectral range.
Lee, Sang Uck
2013-01-01
The accurate prediction of vertical excitation energies is very important for the development of new materials in the dye and pigment industry. A time-dependent density functional theory (TD-DFT) approach coupled with 22 different exchange-correlation functionals was used for the prediction of vertical excitation energies in the halogenated copper phthalocyanine molecules in order to find the most appropriate functional and to determine the accuracy of the prediction of the absorption wavelength and observed spectral shifts. Among the tested functional, B3LYP functional provides much more accurate vertical excitation energies and UV-vis spectra. Our results clearly provide a benchmark calibration of the TD-DFT method for phthalocyanine based dyes and pigments used in industry
Kishi, Ryohei; Nakano, Masayoshi
2011-04-21
A novel method for the calculation of the dynamic polarizability (α) of open-shell molecular systems is developed based on the quantum master equation combined with the broken-symmetry (BS) time-dependent density functional theory within the Tamm-Dancoff approximation, referred to as the BS-DFTQME method. We investigate the dynamic α density distribution obtained from BS-DFTQME calculations in order to analyze the spatial contributions of electrons to the field-induced polarization and clarify the contributions of the frontier orbital pair to α and its density. To demonstrate the performance of this method, we examine the real part of dynamic α of singlet 1,3-dipole systems having a variety of diradical characters (y). The frequency dispersion of α, in particular in the resonant region, is shown to strongly depend on the exchange-correlation functional as well as on the diradical character. Under sufficiently off-resonant condition, the dynamic α is found to decrease with increasing y and/or the fraction of Hartree-Fock exchange in the exchange-correlation functional, which enhances the spin polarization, due to the decrease in the delocalization effects of π-diradical electrons in the frontier orbital pair. The BS-DFTQME method with the BHandHLYP exchange-correlation functional also turns out to semiquantitatively reproduce the α spectra calculated by a strongly correlated ab initio molecular orbital method, i.e., the spin-unrestricted coupled-cluster singles and doubles.
Ma Q
2012-04-01
concentration (500 ng/mL of FGF2 immobilization exhibited improved HGF functions such as cellular attachment, proliferation, and extracellular matrix-related gene expression. Moreover, significant bidirectional as well as concentration- and time-dependent bioactivity was observed.Conclusion: Synergism of the FGF2-impregnated titanium dioxide nanotubular surface revealed good gingival-implant integration, indicating that these materials might have promising applications in dentistry and other biomedical devices.Keywords: dental implants, titanium dioxide nanotube, fibroblast growth factor 2, extracellular matrix, real-time polymerase chain reaction
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.
Marković, Svetlana; Tošović, Jelena
2015-09-03
The UV-vis properties of 22 natural phenolic compounds, comprising anthraquinones, neoflavonoids, and flavonoids were systematically examined. The time-dependent density functional theory (TDDFT) approach in combination with the B3LYP, B3LYP-D2, B3P86, and M06-2X functionals was used to simulate the UV-vis spectra of the investigated compounds. It was shown that all methods exhibit very good (B3LYP slightly better) performance in reproducing the examined UV-vis spectra. However, the shapes of the Kohn-Sham molecular orbitals (MOs) involved in electronic transitions were misleading in constructing the MO correlation diagrams. To provide better understanding of redistribution of electron density upon excitation, the natural bond orbital (NBO) analysis was applied. Bearing in mind the spatial and energetic separations, as well as the character of the π bonding, lone pair, and π* antibonding natural localized molecular orbitals (NLMOs), the "NLMO clusters" were constructed. NLMO cluster should be understood as a part of a molecule characterized with distinguished electron density. It was shown that all absorption bands including all electronic transitions need to be inspected to fully understand the UV-vis spectrum of a certain compound, and, thus, to learn more about its UV-vis light absorption. Our investigation showed that the TDDFT and NBO theories are complementary, as the results from the two approaches can be combined to interpret the UV-vis spectra. Agreement between the predictions of the TDDFT approach and those based on the NLMO clusters is excellent in the case of major electronic transitions and long wavelengths. It should be emphasized that the approach for investigation of UV-vis light absorption based on the NLMO clusters is applied for the first time.
Yokogawa, D., E-mail: d.yokogawa@chem.nagoya-u.ac.jp [Department of Chemistry, Graduate School of Science, Nagoya University, Chikusa, Nagoya 464-8602 (Japan); Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Chikusa, Nagoya 464-8602 (Japan)
2016-09-07
Theoretical approach to design bright bio-imaging molecules is one of the most progressing ones. However, because of the system size and computational accuracy, the number of theoretical studies is limited to our knowledge. To overcome the difficulties, we developed a new method based on reference interaction site model self-consistent field explicitly including spatial electron density distribution and time-dependent density functional theory. We applied it to the calculation of indole and 5-cyanoindole at ground and excited states in gas and solution phases. The changes in the optimized geometries were clearly explained with resonance structures and the Stokes shift was correctly reproduced.
Schmidt, Norman; Fink, Rainer; Hieringer, Wolfgang
2010-01-01
The C 1s and N 1s near-edge x-ray absorption fine structure (NEXAFS) spectra of three prototype tetraphenyl porphyrin (TPP) molecules are discussed in the framework of a combined experimental and theoretical study. We employ time-dependent density-functional theory (TDDFT) to compute the NEXAFS spectra of the open- and closed-shell metalloporphyrins CoTPP and ZnTPP as well as the free-base 2HTPP in realistic nonplanar conformations. Using Becke's well-known half-and-half hybrid functional, the computed core excitation spectra are mostly in good agreement with the experimental data in the low-energy region below the appropriate ionization threshold. To make these calculations feasible, we apply a new, simple scheme based on TDDFT using a modified single-particle input spectrum. This scheme is very easy to implement in standard codes and allows one to compute core excitation spectra at a similar cost as ordinary UV/vis spectra even for larger molecules. We employ these calculations for a detailed assignment of the NEXAFS spectra including subtle shifts in certain peaks of the N 1s spectra, which depend on the central coordination of the TPP ligand. We furthermore assign the observed NEXAFS resonances to the individual molecular subunits of the investigated TPP molecules.
Miyamoto, Yoshiyuki; Rubio, Angel
2018-04-01
We review our recent developments in the ab initio simulation of excited-state dynamics within the framework of time-dependent density functional theory (TDDFT). Our targets range from molecules to 2D materials, although the methods are general and can be applied to any other finite and periodic systems. We discuss examples of excited-state dynamics obtained by real-time TDDFT coupled with molecular dynamics (MD) and the Ehrenfest approximation, including photoisomerization in molecules, photoenhancement of the weak interatomic attraction of noble gas atoms, photoenhancement of the weak interlayer interaction of 2D materials, pulse-laser-induced local bond breaking of adsorbed atoms on 2D sheets, modulation of UV light intensity by graphene nanoribbons at terahertz frequencies, and collision of high-speed ions with the 2D material to simulate the images taken by He ion microscopy. We illustrate how the real-time TDDFT approach is useful for predicting and understanding non-equilibrium dynamics in condensed matter. We also discuss recent developments that address the excited-state dynamics of systems out of equilibrium and future challenges in this fascinating field of research.
Telnov, Dmitry A.; Chu, S.-I
2009-01-01
We present a time-dependent density-functional theory approach with proper long-range potential for an ab initio study of the effect of correlated multielectron responses on the multiphoton ionization (MPI) and high-order harmonic generation (HHG) of diatomic molecules N 2 and F 2 in intense short laser pulse fields with arbitrary molecular orientation. We show that the contributions of inner molecular orbitals to the total MPI probability can be sufficiently large or even dominant over the highest-occupied molecular orbital, depending on detailed electronic structure and symmetry, laser field intensity, and orientation angle. The multielectron effects in HHG are also very important. They are responsible for enhanced HHG at some orientations of the molecular axis. Even strongly bound electrons may have a significant influence on the HHG process.
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.
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.
Van Kuiken, Benjamin E; Valiev, Marat; Daifuku, Stephanie L; Bannan, Caitlin; Strader, Matthew L; Cho, Hana; Huse, Nils; Schoenlein, Robert W; Govind, Niranjan; Khalil, Munira
2013-05-30
Ruthenium L3-edge X-ray absorption (XA) spectroscopy probes unoccupied 4d orbitals of the metal atom and is increasingly being used to investigate the local electronic structure in ground and excited electronic states of Ru complexes. The simultaneous development of computational tools for simulating Ru L3-edge spectra is crucial for interpreting the spectral features at a molecular level. This study demonstrates that time-dependent density functional theory (TDDFT) is a viable and predictive tool for simulating ruthenium L3-edge XA spectroscopy. We systematically investigate the effects of exchange correlation functional and implicit and explicit solvent interactions on a series of Ru(II) and Ru(III) complexes in their ground and electronic excited states. The TDDFT simulations reproduce all of the experimentally observed features in Ru L3-edge XA spectra within the experimental resolution (0.4 eV). Our simulations identify ligand-specific charge transfer features in complicated Ru L3-edge spectra of [Ru(CN)6](4-) and Ru(II) polypyridyl complexes illustrating the advantage of using TDDFT in complex systems. We conclude that the B3LYP functional most accurately predicts the transition energies of charge transfer features in these systems. We use our TDDFT approach to simulate experimental Ru L3-edge XA spectra of transition metal mixed-valence dimers of the form [(NC)5M(II)-CN-Ru(III)(NH3)5](-) (where M = Fe or Ru) dissolved in water. Our study determines the spectral signatures of electron delocalization in Ru L3-edge XA spectra. We find that the inclusion of explicit solvent molecules is necessary for reproducing the spectral features and the experimentally determined valencies in these mixed-valence complexes. This study validates the use of TDDFT for simulating Ru 2p excitations using popular quantum chemistry codes and providing a powerful interpretive tool for equilibrium and ultrafast Ru L3-edge XA spectroscopy.
Time Dependent Quantum Mechanics
Morrison, Peter G.
2012-01-01
We present a systematic method for dealing with time dependent quantum dynamics, based on the quantum brachistochrone and matrix mechanics. We derive the explicit time dependence of the Hamiltonian operator for a number of constrained finite systems from this formalism. Once this has been achieved we go on to calculate the wavevector as a function of time, in order to demonstrate the use of matrix methods with respect to several concrete examples. Interesting results are derived for elliptic ...
Kuter, David; Venter, Gerhard A; Naidoo, Kevin J; Egan, Timothy J
2012-10-01
Speciation of ferriprotoporphyrin IX, Fe(III)PPIX, in aqueous solution is complex. Despite the use of its characteristic spectroscopic features for identification, the theoretical basis of the unique UV-visible absorbance spectrum of μ-[Fe(III)PPIX](2)O has not been explored. To investigate this and to establish a structural and spectroscopic model for Fe(III)PPIX species, density functional theory (DFT) calculations were undertaken for H(2)O-Fe(III)PPIX and μ-[Fe(III)PPIX](2)O. The models agreed with related Fe(III)porphyrin crystal structures and reproduced vibrational spectra well. The UV-visible absorbance spectra of H(2)O-Fe(III)PPIX and μ-[Fe(III)PPIX](2)O were calculated using time-dependent DFT and reproduced major features of the experimental spectra of both. Transitions contributing to calculated excitations have been identified. The features of the electronic spectrum calculated for μ-[Fe(III)PPIX](2)O were attributed to delocalization of electron density between the two porphyrin rings of the dimer, the weaker ligand field of the axial ligand, and antiferromagnetic coupling of the Fe(III) centers. Room temperature magnetic circular dichroism (MCD) spectra have been recorded and are shown to be useful in distinguishing between these two Fe(III)PPIX species. Bands underlying major spectroscopic features were identified through simultaneous deconvolution of UV-visible and MCD spectra. Computed UV-visible spectra were compared to deconvoluted spectra. Interpretation of the prominent bands of H(2)O-Fe(III)PPIX largely conforms to previous literature. Owing to the weak paramagnetism of μ-[Fe(III)PPIX](2)O at room temperature and the larger number of underlying excitations, interpretation of its experimental UV-visible spectrum was necessarily tentative. Nonetheless, comparison with the calculated spectra of antiferromagnetically coupled and paramagnetic forms of the μ-oxo dimer of Fe(III)porphine suggested that the composition of the Soret band involves
Abbehausen, Camilla; de Paiva, Raphael Enoque Ferraz; Bjornsson, Ragnar; Gomes, Saulo Quintana; Du, Zhifeng; Corbi, Pedro Paulo; Lima, Frederico Alves; Farrell, Nicholas
2018-01-02
A combination of two elements' (Au, Zn) X-ray absorption spectroscopy (XAS) and time-dependent density functional theory (TD-DFT) allowed the elucidation of differential substitution pathways of Au(I) and Au(III) compounds reacting with biologically relevant zinc fingers (ZnFs). Gold L 3 -edge XAS probed the interaction of gold and the C-terminal Cys 2 HisCys finger of the HIV-1 nucleocapsid protein NCp7, and the Cys 2 His 2 human transcription factor Sp1. The use of model compounds helped assign oxidation states and the identity of the gold-bound ligands. The computational studies accurately reproduced the experimental XAS spectra and allowed the proposition of structural models for the interaction products at early time points. The direct electrophilic attack on the ZnF by the highly thiophilic Au(I) resulted in a linear P-Au-Cys coordination sphere after zinc ejection whereas for the Sp1, loss of PEt 3 results in linear Cys-Au-Cys or Cys-Au-His arrangements. Reactions with Au(III) compounds, on the other hand, showed multiple binding modes. Prompt reaction between [AuCl(dien)] 2+ and [Au(dien)(DMAP)] 3+ with Sp1 showed a partially reduced Au center and a final linear His-Au-His coordination. Differently, in the presence of NCp7, [AuCl(dien)] 2+ readily reduces to Au(I) and changes from square-planar to linear geometry with Cys-Au-His coordination, while [Au(dien)(DMAP)] 3+ initially maintains its Au(III) oxidation state and square-planar geometry and the same first coordination sphere. The latter is the first observation of a "noncovalent" interaction of a Au(III) complex with a zinc finger and confirms early hypotheses that stabilization of Au(III) occurs with N-donor ligands. Modification of the zinc coordination sphere, suggesting full or partial zinc ejection, is observed in all cases, and for [Au(dien)(DMAP)] 3+ this represents a novel mechanism for nucleocapsid inactivation. The combination of XAS and TD-DFT presents the first direct experimental
Minasian, Stefan G; Keith, Jason M; Batista, Enrique R; Boland, Kevin S; Kozimor, Stosh A; Martin, Richard L; Shuh, David K; Tyliszczak, Tolek; Vernon, Louis J
2013-10-02
Metal-carbon covalence in (C5H5)2MCl2 (M = Ti, Zr, Hf) has been evaluated using carbon K-edge X-ray absorption spectroscopy (XAS) as well as ground-state and time-dependent hybrid density functional theory (DFT and TDDFT). Differences in orbital mixing were determined experimentally using transmission XAS of thin crystalline material with a scanning transmission X-ray microscope (STXM). Moving down the periodic table (Ti to Hf) has a marked effect on the experimental transition intensities associated with the low-lying antibonding 1a1* and 1b2* orbitals. The peak intensities, which are directly related to the M-(C5H5) orbital mixing coefficients, increase from 0.08(1) and 0.26(3) for (C5H5)2TiCl2 to 0.31(3) and 0.75(8) for (C5H5)2ZrCl2, and finally to 0.54(5) and 0.83(8) for (C5H5)2HfCl2. The experimental trend toward increased peak intensity for transitions associated with 1a1* and 1b2* orbitals agrees with the calculated TDDFT oscillator strengths [0.10 and 0.21, (C5H5)2TiCl2; 0.21 and 0.73, (C5H5)2ZrCl2; 0.35 and 0.69, (C5H5)2HfCl2] and with the amount of C 2p character obtained from the Mulliken populations for the antibonding 1a1* and 1b2* orbitals [8.2 and 23.4%, (C5H5)2TiCl2; 15.3 and 39.7%, (C5H5)2ZrCl2; 20.1 and 50.9%, (C5H5)2HfCl2]. The excellent agreement between experiment, theory, and recent Cl K-edge XAS and DFT measurements shows that C 2p orbital mixing is enhanced for the diffuse Hf (5d) and Zr (4d) atomic orbitals in relation to the more localized Ti (3d) orbitals. These results provide insight into how changes in M-Cl orbital mixing within the metallocene wedge are correlated with periodic trends in covalent bonding between the metal and the cyclopentadienide ancillary ligands.
Inglesfield, J. E.
2007-01-01
A method of solving the time-dependent Schr\\"odinger equation is presented, in which a finite region of space is treated explicitly, with the boundary conditions for matching the wave-functions on to the rest of the system replaced by an embedding term added on to the Hamiltonian. This time-dependent embedding term is derived from the Fourier transform of the energy-dependent embedding potential, which embeds the time-independent Schr\\"odinger equation. Results are presented for a one-dimensi...
Benguigui, Madeleine; Alishekevitz, Dror; Timaner, Michael; Shechter, Dvir; Raviv, Ziv; Benzekry, Sebastien; Shaked, Yuval
2018-01-05
It has recently been suggested that pro-tumorigenic host-mediated processes induced in response to chemotherapy counteract the anti-tumor activity of therapy, and thereby decrease net therapeutic outcome. Here we use experimental data to formulate a mathematical model describing the host response to different doses of paclitaxel (PTX) chemotherapy as well as the duration of the response. Three previously described host-mediated effects are used as readouts for the host response to therapy. These include the levels of circulating endothelial progenitor cells in peripheral blood and the effect of plasma derived from PTX-treated mice on migratory and invasive properties of tumor cells in vitro . A first set of mathematical models, based on basic principles of pharmacokinetics/pharmacodynamics, did not appropriately describe the dose-dependence and duration of the host response regarding the effects on invasion. We therefore provide an alternative mathematical model with a dose-dependent threshold, instead of a concentration-dependent one, that describes better the data. This model is integrated into a global model defining all three host-mediated effects. It not only precisely describes the data, but also correctly predicts host-mediated effects at different doses as well as the duration of the host response. This mathematical model may serve as a tool to predict the host response to chemotherapy in cancer patients, and therefore may be used to design chemotherapy regimens with improved therapeutic outcome by minimizing host mediated effects.
Zheng, Jia-Lang, E-mail: zhengjialang@aliyun.com; Yuan, Shuang-Shuang; Wu, Chang-Wen; Lv, Zhen-Ming; Zhu, Ai-Yi
2017-01-15
Highlights: • Gene changed at mRNA, protein and activity levels between exposure time points. • ROS mediated antioxidant and inflammatory responses by Nrf2 and NF-κB. • The effect of time of day on Cd-induced toxicity should not be neglected in fish. - Abstract: Up to date, little information is available on effects of circadian rhythm on metal-induced toxicity in fish. In this study, zebrafish were acutely exposed to 0.97 mg L{sup −1} cadmium for 12 h either at ZT0 (the light intensity began to reached maximum) or at ZT12 (light intensity began to reached minimum) to evaluate the temporal sensitivity of oxidative stress and inflammatory responses in the brain of zebrafish. Profiles of responses of some genes at mRNA, protein and activity levels were different between ZT0 and ZT12 in the normal water. Exposure to Cd induced contrary antioxidant responses and similar inflammatory responses between ZT0 and ZT12. However, the number of inflammatory genes which were up-regulated was significantly greater at ZT12 than at ZT0. And, the up-regulated inflammatory genes were more responsive at ZT12 than at ZT0. At ZT12, antioxidant genes were down-regulated at mRNA, protein and activity levels. Contrarily, antioxidant genes were not affected at mRNA levels but activated at the protein and/or activity levels at ZT0. Reactive oxygen species (ROS) sharply increased and remained relatively stable when fish were exposed to Cd at ZT12 and ZT0, respectively. Positive correlations between ROS levels and mRNA levels of nuclear transcription factor κB (NF-κB) and between mRNA levels of NF-κB and its target genes were observed, suggesting that ROS may play an essential role in regulating the magnitude of inflammatory responses. Taken together, oxidative stress and immunotoxicity in the brain were more serious when fish were exposed to Cd in the evening than in the morning, highlighting the importance of circadian rhythm in Cd-induced neurotoxicity in fish.
Zheng, Jia-Lang; Yuan, Shuang-Shuang; Wu, Chang-Wen; Lv, Zhen-Ming; Zhu, Ai-Yi
2017-01-01
Highlights: • Gene changed at mRNA, protein and activity levels between exposure time points. • ROS mediated antioxidant and inflammatory responses by Nrf2 and NF-κB. • The effect of time of day on Cd-induced toxicity should not be neglected in fish. - Abstract: Up to date, little information is available on effects of circadian rhythm on metal-induced toxicity in fish. In this study, zebrafish were acutely exposed to 0.97 mg L"−"1 cadmium for 12 h either at ZT0 (the light intensity began to reached maximum) or at ZT12 (light intensity began to reached minimum) to evaluate the temporal sensitivity of oxidative stress and inflammatory responses in the brain of zebrafish. Profiles of responses of some genes at mRNA, protein and activity levels were different between ZT0 and ZT12 in the normal water. Exposure to Cd induced contrary antioxidant responses and similar inflammatory responses between ZT0 and ZT12. However, the number of inflammatory genes which were up-regulated was significantly greater at ZT12 than at ZT0. And, the up-regulated inflammatory genes were more responsive at ZT12 than at ZT0. At ZT12, antioxidant genes were down-regulated at mRNA, protein and activity levels. Contrarily, antioxidant genes were not affected at mRNA levels but activated at the protein and/or activity levels at ZT0. Reactive oxygen species (ROS) sharply increased and remained relatively stable when fish were exposed to Cd at ZT12 and ZT0, respectively. Positive correlations between ROS levels and mRNA levels of nuclear transcription factor κB (NF-κB) and between mRNA levels of NF-κB and its target genes were observed, suggesting that ROS may play an essential role in regulating the magnitude of inflammatory responses. Taken together, oxidative stress and immunotoxicity in the brain were more serious when fish were exposed to Cd in the evening than in the morning, highlighting the importance of circadian rhythm in Cd-induced neurotoxicity in fish.
Carluccio, Giuseppe; Bruno, Mary; Collins, Christopher M
2016-05-01
Present a novel method for rapid prediction of temperature in vivo for a series of pulse sequences with differing levels and distributions of specific energy absorption rate (SAR). After the temperature response to a brief period of heating is characterized, a rapid estimate of temperature during a series of periods at different heating levels is made using a linear heat equation and impulse-response (IR) concepts. Here the initial characterization and long-term prediction for a complete spine exam are made with the Pennes' bioheat equation where, at first, core body temperature is allowed to increase and local perfusion is not. Then corrections through time allowing variation in local perfusion are introduced. The fast IR-based method predicted maximum temperature increase within 1% of that with a full finite difference simulation, but required less than 3.5% of the computation time. Even higher accelerations are possible depending on the time step size chosen, with loss in temporal resolution. Correction for temperature-dependent perfusion requires negligible additional time and can be adjusted to be more or less conservative than the corresponding finite difference simulation. With appropriate methods, it is possible to rapidly predict temperature increase throughout the body for actual MR examinations. © 2015 Wiley Periodicals, Inc.
Lavrnja, Irena; Trifunovic, Svetlana; Ajdzanovic, Vladimir; Pekovic, Sanja; Bjelobaba, Ivana; Stojiljkovic, Mirjana; Milosevic, Verica
2014-02-10
Traumatic brain injury (TBI) represents a serious event with far reaching complications, including pituitary dysfunction. Pars distalis corticotropes (ACTH cells), that represent the active module of hypothalamo-pituitary-adrenocortical axis, seem to be affected as well. Since pituitary failure after TBI has been associated with neurobehavioral impairments the aim of this study was to evaluate the effects of TBI on recovery of motor functions, morphology and secretory activity of ACTH cells in the pituitary of adult rats. Wistar male rats, initially exposed to sensorimotor cortex ablation (SCA), were sacrificed at the 2nd, 7th, 14th and 30th days post-surgery (dps). A beam walking test was used to evaluate the recovery of motor functions. Pituitary glands and blood were collected for morphological and hormonal analyses. During the first two weeks post-injury increased recovery of locomotor function was detected, reaching almost the control value at day 30. SCA induces significant increase of pituitary weights compared to their time-matched controls. The volume of ACTH-immunopositive cells was reduced at the 7th dps, while at the 14th dps their volume was enlarged, in comparison to corresponding sham controls. Volume density of ACTH cells was increased only at 14th dps, while at day 30 this increase was insignificant. The plasma level of ACTH transiently increased after the injury. The most pronounced changes were observed at the 7th and 14th dps, and were followed by decrease toward control levels at the 30th dps. Thus, temporal changes in the hypothalamic-pituitary-adrenal axis after traumatic brain injury appear to correlate with the recovery process. Copyright © 2013 Elsevier Inc. All rights reserved.
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.
Time-dependent, non-monotonic response of warm convective cloud fields to changes in aerosol loading
G. Dagan
2017-06-01
Full Text Available Large eddy simulations (LESs with bin microphysics are used here to study cloud fields' sensitivity to changes in aerosol loading and the time evolution of this response. Similarly to the known response of a single cloud, we show that the mean field properties change in a non-monotonic trend, with an optimum aerosol concentration for which the field reaches its maximal water mass or rain yield. This trend is a result of competition between processes that encourage cloud development versus those that suppress it. However, another layer of complexity is added when considering clouds' impact on the field's thermodynamic properties and how this is dependent on aerosol loading. Under polluted conditions, rain is suppressed and the non-precipitating clouds act to increase atmospheric instability. This results in warming of the lower part of the cloudy layer (in which there is net condensation and cooling of the upper part (net evaporation. Evaporation at the upper part of the cloudy layer in the polluted simulations raises humidity at these levels and thus amplifies the development of the next generation of clouds (preconditioning effect. On the other hand, under clean conditions, the precipitating clouds drive net warming of the cloudy layer and net cooling of the sub-cloud layer due to rain evaporation. These two effects act to stabilize the atmospheric boundary layer with time (consumption of the instability. The evolution of the field's thermodynamic properties affects the cloud properties in return, as shown by the migration of the optimal aerosol concentration toward higher values.
Time dependent drift Hamiltonian
Boozer, A.H.
1982-04-01
The motion of individual charged particles in a given magnetic and an electric fields is discussed. An idea of a guiding center distribution function f is introduced. The guiding center distribution function is connected to the asymptotic Hamiltonian through the drift kinetic equation. The general non-stochastic magnetic field can be written in a contravariant and a covariant forms. The drift Hamiltonian is proposed, and the canonical gyroradius is presented. The proposed drift Hamiltonian agrees with Alfven's drift velocity to lowest non-vanishing order in the gyroradius. The relation between the exact, time dependent equations of motion and the guiding center equation is clarified by a Lagrangian analysis. The deduced Lagrangian represents the drift motion. (Kato, T.)
Boumaza, R.; Bencheikh, K.
2017-12-01
Using the so-called operator product expansion to lowest order, we extend the work in Campbell et al (2015 Phys. Rev. Lett 114 125302) by deriving a simple analytical expression for the long-time asymptotic one-body reduced density matrix during free expansion for a one-dimensional system of bosons with large atom number interacting through a repulsive delta potential initially confined by a potential well. This density matrix allows direct access to the momentum distribution and also to the mass current density. For initially confining power-law potentials we give explicit expressions, in the limits of very weak and very strong interaction, for the current density distributions during the free expansion. In the second part of the work we consider the expansion of ultracold gas from a confining harmonic trap to another harmonic trap with a different frequency. For the case of a quantum impenetrable gas of bosons (a Tonks-Girardeau gas) with a given atom number, we present an exact analytical expression for the mass current distribution (mass transport) after release from one harmonic trap to another harmonic trap. It is shown that, for a harmonically quenched Tonks-Girardeau gas, the current distribution is a suitable collective observable and under the weak quench regime, it exhibits oscillations at the same frequencies as those recently predicted for the peak momentum distribution in the breathing mode. The analysis is extended to other possible quenched systems.
Kasper, Joseph M; Lestrange, Patrick J; Stetina, Torin F; Li, Xiaosong
2018-04-10
X-ray absorption spectroscopy is a powerful technique to probe local electronic and nuclear structure. There has been extensive theoretical work modeling K-edge spectra from first principles. However, modeling L-edge spectra directly with density functional theory poses a unique challenge requiring further study. Spin-orbit coupling must be included in the model, and a noncollinear density functional theory is required. Using the real-time exact two-component method, we are able to variationally include one-electron spin-orbit coupling terms when calculating the absorption spectrum. The abilities of different basis sets and density functionals to model spectra for both closed- and open-shell systems are investigated using SiCl 4 and three transition metal complexes, TiCl 4 , CrO 2 Cl 2 , and [FeCl 6 ] 3- . Although we are working in the real-time framework, individual molecular orbital transitions can still be recovered by projecting the density onto the ground state molecular orbital space and separating contributions to the time evolving dipole moment.
Landau, Arie
2013-07-07
This paper presents a new method for calculating spectroscopic properties in the framework of response theory utilizing a sequence of similarity transformations (STs). The STs are preformed using the coupled cluster (CC) and Fock-space coupled cluster operators. The linear and quadratic response functions of the new similarity transformed CC response (ST-CCR) method are derived. The poles of the linear response yield excitation-energy (EE) expressions identical to the ones in the similarity transformed equation-of-motion coupled cluster (STEOM-CC) approach. ST-CCR and STEOM-CC complement each other, in analogy to the complementarity of CC response (CCR) and equation-of-motion coupled cluster (EOM-CC). ST-CCR/STEOM-CC and CCR/EOM-CC yield size-extensive and size-intensive EEs, respectively. Other electronic-properties, e.g., transition dipole strengths, are also size-extensive within ST-CCR, in contrast to STEOM-CC. Moreover, analysis suggests that in comparison with CCR, the ST-CCR expressions may be confined to a smaller subspace, however, the precise scope of the truncation can only be determined numerically. In addition, reformulation of the time-independent STEOM-CC using the same parameterization as in ST-CCR, as well as an efficient truncation scheme, is presented. The shown convergence of the time-dependent and time-independent expressions displays the completeness of the presented formalism.
Zhang Long; Teng Zhidong
2008-01-01
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
Okumura, M; Onishi, H; Yamada, S; Machida, M, E-mail: okumura@riken.j
2010-11-01
We study non-equilibrium properties of one-dimensional Hubbard model by the density-matrix renormalization-group method. First, we demonstrate stability of 'doublon', which characterized by double occupation on a site due to the integrability of the model. Next, we present a kind of anomalous transport caused by the doublons created under strong non-equilibrium conditions in an optical lattice system regarded as an ideal testbed to investigate fundamental properties of the Hubbard model. Finally, we give a result on development of the pair correlation function in a strong non-equilibrium condition. This can be understood as a development of coherence among many excited doublons.
Winey, J. M.; Gupta, Y. M.
2014-01-01
Understanding and modeling the response of hcp metals to high stress impulsive loading is challenging because the lower crystal symmetry, compared to cubic metals, results in a significantly more complex material response. To gain insight into the inelastic deformation of hcp metals subjected to high dynamic stresses, shock wave compression of single crystals provides a useful approach because different inelastic deformation mechanisms can be examined selectively by shock compression along different crystal orientations. As a representative example, we report, here, on wave propagation simulations for beryllium (Be) single crystals shocked along the c-axis, a-axis, and several low-symmetry directions to peak stresses reaching 7 GPa. The simulations utilized a time-dependent, anisotropic material model that incorporated dislocation dynamics, deformation twinning, and shear cracking based descriptions of inelastic deformation. The simulation results showed good overall agreement with measured wave profiles for all the different crystal orientations examined [Pope and Johnson, J. Appl. Phys. 46, 720 (1975)], including features arising from wave mode coupling due to the highly anisotropic inelastic response of Be. This good agreement demonstrates that the measured profiles can be understood in terms of dislocation slip along basal, prismatic, and pyramidal planes, together with deformation twinning along (101 ¯ 2) planes. Our results show that the response of shocked Be single crystals involves the simultaneous operation of multiple, distinct inelastic deformation mechanisms for all orientations except the c-axis. For shocked c-axis Be, the measured wave profiles do not provide good discrimination between pyramidal slip and other inelastic deformation mechanisms, such as shear cracking. The findings presented here provide insight into the complex inelastic deformation response of shocked Be single crystals and are expected to be useful for other hcp crystals. More
Jeffcoat, David B.; DePrince, A. Eugene
2014-01-01
Propagating the equations of motion (EOM) for the one-electron reduced-density matrix (1-RDM) requires knowledge of the corresponding two-electron RDM (2-RDM). We show that the indeterminacy of this expression can be removed through a constrained optimization that resembles the variational optimization of the ground-state 2-RDM subject to a set of known N-representability conditions. Electronic excitation energies can then be obtained by propagating the EOM for the 1-RDM and following the dipole moment after the system interacts with an oscillating external electric field. For simple systems with well-separated excited states whose symmetry differs from that of the ground state, excitation energies obtained from this method are comparable to those obtained from full configuration interaction computations. Although the optimized 2-RDM satisfies necessary N-representability conditions, the procedure cannot guarantee a unique mapping from the 1-RDM to the 2-RDM. This deficiency is evident in the mean-field-quality description of transitions to states of the same symmetry as the ground state, as well as in the inability of the method to describe Rabi oscillations
Jeffcoat, David B.; DePrince, A. Eugene
2014-12-01
Propagating the equations of motion (EOM) for the one-electron reduced-density matrix (1-RDM) requires knowledge of the corresponding two-electron RDM (2-RDM). We show that the indeterminacy of this expression can be removed through a constrained optimization that resembles the variational optimization of the ground-state 2-RDM subject to a set of known N-representability conditions. Electronic excitation energies can then be obtained by propagating the EOM for the 1-RDM and following the dipole moment after the system interacts with an oscillating external electric field. For simple systems with well-separated excited states whose symmetry differs from that of the ground state, excitation energies obtained from this method are comparable to those obtained from full configuration interaction computations. Although the optimized 2-RDM satisfies necessary N-representability conditions, the procedure cannot guarantee a unique mapping from the 1-RDM to the 2-RDM. This deficiency is evident in the mean-field-quality description of transitions to states of the same symmetry as the ground state, as well as in the inability of the method to describe Rabi oscillations.
Schönborn, Jan Boyke; Saalfrank, Peter; Klamroth, Tillmann, E-mail: klamroth@uni-potsdam.de [Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Str. 24-25, D-14476 Potsdam-Golm (Germany)
2016-01-28
We combine the stochastic pulse optimization (SPO) scheme with the time-dependent configuration interaction singles method in order to control the high frequency response of a simple molecular model system to a tailored femtosecond laser pulse. For this purpose, we use H{sub 2} treated in the fixed nuclei approximation. The SPO scheme, as similar genetic algorithms, is especially suited to control highly non-linear processes, which we consider here in the context of high harmonic generation. Here, we will demonstrate that SPO can be used to realize a “non-harmonic” response of H{sub 2} to a laser pulse. Specifically, we will show how adding low intensity side frequencies to the dominant carrier frequency of the laser pulse and stochastically optimizing their contribution can create a high-frequency spectral signal of significant intensity, not harmonic to the carrier frequency. At the same time, it is possible to suppress the harmonic signals in the same spectral region, although the carrier frequency is kept dominant during the optimization.
Lankadurai, Brian P.; Wolfe, David M.; Simpson, Andre J. [Department of Chemistry, University of Toronto, 1265 Military Trail, Toronto, Ontario M1C 1A4 Canada (Canada); Simpson, Myrna J., E-mail: myrna.simpson@utoronto.ca [Department of Chemistry, University of Toronto, 1265 Military Trail, Toronto, Ontario M1C 1A4 Canada (Canada)
2011-10-15
{sup 1}H NMR-based metabolomics was used to examine the response of the earthworm Eisenia fetida after exposure to sub-lethal concentrations of phenanthrene over time. Earthworms were exposed to 0.025 mg/cm{sup 2} of phenanthrene (1/64th of the LC{sub 50}) via contact tests over four days. Earthworm tissues were extracted using a mixture of chloroform, methanol and water, resulting in polar and non-polar fractions that were analyzed by {sup 1}H NMR after one, two, three and four days. NMR-based metabolomic analyses revealed heightened E. fetida responses with longer phenanthrene exposure times. Amino acids alanine and glutamate, the sugar maltose, the lipids cholesterol and phosphatidylcholine emerged as potential indicators of phenanthrene exposure. The conversion of succinate to fumarate in the Krebs cycle was also interrupted by phenanthrene. Therefore, this study shows that NMR-based metabolomics is a powerful tool for elucidating time-dependent relationships in addition to the mode of toxicity of phenanthrene in earthworm exposure studies. - Highlights: > NMR-based earthworm metabolomic analysis of the mode of action of phenanthrene is presented. > The earthworm species E. fetida were exposed to sub-lethal phenanthrene concentrations. > Both polar and non-polar metabolites of E. fetida tissue extracts were analyzed by {sup 1}H NMR. > Longer phenanthrene exposure times resulted in heightened earthworm responses. > An interruption of the Krebs cycle was also observed due to phenanthrene exposure. - {sup 1}H NMR metabolomics is used to determine the relationship between phenanthrene exposure and the metabolic response of the earthworm E. fetida over time and also to elucidate the phenanthrene mode of toxicity.
Time-dependent Dyson orbital theory
Gritsenko, O.V.; Baerends, E.J.
2016-01-01
Although time-dependent density functional theory (TDDFT) has become the tool of choice for real-time propagation of the electron density ρN(t) of N-electron systems, it also encounters problems in this application. The first problem is the neglect of memory effects stemming from the, in TDDFT
Tam, Teck Lip Dexter; Lin, Ting Ting; Chua, Ming Hui
2017-06-21
Here we utilized new diagnostic tools in time-dependent density functional theory to explain the trend of intersystem crossing in benzo(bis)-X-diazole based donor-acceptor-donor type molecules. These molecules display a wide range of fluorescence quantum yields and triplet yields, making them excellent candidates for testing the validity of these diagnostic tools. We believe that these tools are cost-effective and can be applied to structurally similar organic chromophores to predict/explain the trends of intersystem crossing, and thus fluorescence quantum yields and triplet yields without the use of complex and expensive multireference configuration interaction or multireference pertubation theory methods.
Rabilloud, Franck
2014-10-14
Absorption spectra of Ag20 and Ag55(q) (q = +1, -3) nanoclusters are investigated in the framework of the time-dependent density functional theory in order to analyse the role of the d electrons in plasmon-like band of silver clusters. The description of the plasmon-like band from calculations using density functionals containing an amount of Hartree-Fock exchange at long range, namely, hybrid and range-separated hybrid (RSH) density functionals, is in good agreement with the classical interpretation of the plasmon-like structure as a collective excitation of valence s-electrons. In contrast, using local or semi-local exchange functionals (generalized gradient approximations (GGAs) or meta-GGAs) leads to a strong overestimation of the role of d electrons in the plasmon-like band. The semi-local asymptotically corrected model potentials also describe the plasmon as mainly associated to d electrons, though calculated spectra are in fairly good agreement with those calculated using the RSH scheme. Our analysis shows that a portion of non-local exchange modifies the description of the plasmon-like band.
Shore, B.W.; Eberly, J.H.
1983-01-01
The definition of a time-dependent spectrum registered by an idealized spectrometer responding to a time-varying electromagnetic field as proposed by Eberly and Wodkiewicz and subsequently applied to the spectrum of laser-induced fluorescence by Eberly, Kunasz, and Wodkiewicz is here extended to allow a stochastically fluctuating (interruption model) environment: we provide an algorithm for numerical determination of the time-dependent fluorescence spectrum of an atom subject to excitation by an intense noisy laser and interruptive relaxation
The Electromagnetic Field of Elementary Time-Dependent Toroidal Sources
Afanas'ev, G.N.; Stepanovskij, Yu.P.
1994-01-01
The radiation field of toroidal-like time-dependent current configurations is investigated. Time-dependent charge-current sources are found outside which the electromagnetic strengths disappear but the potentials survive. This can be used to carry out time-dependent Aharonov-Bohm-like experiments and the information transfer. Using the Neumann-Helmholtz parametrization of the current density we present the time-dependent electromagnetic field in a form convenient for applications. 17 refs
Valle, Eliana Maira A.; Maltarollo, Vinicius Gonçalves; Almeida, Michell O.; Honorio, Kathia Maria; dos Santos, Mauro Coelho; Cerchiaro, Giselle
2018-04-01
In this work, we studied the complexation mode between copper(II) ion and the specific ligand investigated as carriers of metals though biological membranes, diethyldithiocarbamate (Et2DTC). It is important to understand how this occurs because it is an important intracellular chelator with potential therapeutic applications. Theoretical and experimental UV visible studies were performed to investigate the complexation mode between copper and the ligand. Electrochemical studies were also performed to complement the spectroscopic analyses. According to the theoretical calculations, using TD-DFT (Time dependent density functional theory), with B3LYP functional and DGDVZP basis set, implemented in Gaussian 03 package, it was observed that the formation of the complex [Cu(Et2DTC)2] is favorable with higher electron density over the sulfur atoms of the ligand. UV/Vis spectra have a charge transfer band at 450 nm, with the DMSO-d6 band shift from 800 to 650 nm. The electrochemical experiments showed the formation of a new redox process, referring to the complex, where the reduction peak potential of copper is displaced to less positive region. Therefore, the results obtained from this study give important insights on possible mechanisms involved in several biological processes related to the studied system.
Time-dependent 2-stream particle transport
Corngold, Noel
2015-01-01
Highlights: • We consider time-dependent transport in the 2-stream or “rod” model via an attractive matrix formalism. • After reviewing some classical problems in homogeneous media we discuss transport in materials with whose density may vary. • There we achieve a significant contraction of the underlying Telegrapher’s equation. • We conclude with a discussion of stochastics, treated by the “first-order smoothing approximation.” - Abstract: We consider time-dependent transport in the 2-stream or “rod” model via an attractive matrix formalism. After reviewing some classical problems in homogeneous media we discuss transport in materials whose density may vary. There we achieve a significant contraction of the underlying Telegrapher’s equation. We conclude with a discussion of stochastics, treated by the “first-order smoothing approximation.”
Calvi, Marta
2011-01-01
This review reports preliminary results of time-dependent measurements of decays of $B^0$ mesons and $B^0_s$ mesons coming from the analysis of about 36 pb$^{-1}$ of data collected by the LHCb experiment during the 2010 run of the Large Hadron Collider at $\\sqrt{s}$ = 7 TeV.
Calvi, Marta; Collaboration, for the LHCb
2011-01-01
This review reports preliminary results of time-dependent measurements of decays of B^0 mesons and B^0_s mesons coming from the analysis of about 36 pb^-1 of data collected by the LHCb experiment during the 2010 run of the Large Hadron Collider at sqrt(s)=7 TeV.
Time dependent view factor methods
Kirkpatrick, R.C.
1998-03-01
View factors have been used for treating radiation transport between opaque surfaces bounding a transparent medium for several decades. However, in recent years they have been applied to problems involving intense bursts of radiation in enclosed volumes such as in the laser fusion hohlraums. In these problems, several aspects require treatment of time dependence
Fast response densitometer for measuring liquid density
1972-01-01
Densitometer was developed which produces linear voltage proportional to changes in density of flowing liquid hydrogen. Unit has fast response time and good system stability, statistical variation, and thermal equilibrium. System accuracy is 2 percent of total density span. Basic design may be altered to include measurement of other flowing materials.
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.
Reconstructing time-dependent dynamics
Clemson, Philip; Lancaster, Gemma; Stefanovska, Aneta
2016-01-01
The usefulness of the information extracted from biomedical data relies heavily on the underlying theory of the methods used in its extraction. The assumptions of stationarity and autonomicity traditionally applied to dynamical systems break down when considering living systems, due to their inherent time-variability. Living systems are thermodynamically open, and thus constantly interacting with their environment. This results in highly nonlinear, time-dependent dynamics. The aim of signal a...
Ming, Louise; Byrne, Niall M; Camac, Sarah Nicole; Mitchell, Christopher A; Ward, Claire; Waugh, David J; McKeown, Stephanie R; Worthington, Jenny
2013-03-15
Androgen withdrawal induces hypoxia in androgen-sensitive tissue; this is important as in the tumour microenvironment, hypoxia is known to drive malignant progression. Our study examined the time-dependent effect of androgen deprivation therapy (ADT) on tumour oxygenation and investigated the role of ADT-induced hypoxia on malignant progression in prostate tumours. LNCaP xenografted tumours were treated with anti-androgens and tumour oxygenation measured. Dorsal skin fold (DSF) chambers were used to image tumour vasculature in vivo. Quantitative PCR (QPCR) identified differential gene expression following treatment with bicalutamide. Bicalutamide-treated and vehicle-only-treated tumours were re-established in vitro, and invasion and sensitivity to docetaxel were measured. Tumour growth delay was calculated following treatment with bicalutamide combined with the bioreductive drug AQ4N. Tumour oxygenation measurements showed a precipitate decrease following initiation of ADT. A clinically relevant dose of bicalutamide (2 mg/kg/day) decreased tumour oxygenation by 45% within 24 hr, reaching a nadir of 0.09% oxygen (0.67 ± 0.06 mmHg) by Day 7; this persisted until Day 14 when it increased up to Day 28. Using DSF chambers, LNCaP tumours treated with bicalutamide showed loss of small vessels at Days 7 and 14 with revascularisation occurring by Day 21. QPCR showed changes in gene expression consistent with the vascular changes and malignant progression. Cells from bicalutamide-treated tumours were more malignant than vehicle-treated controls. Combining bicalutamide with AQ4N (50 mg/kg, single dose) caused greater tumour growth delay than bicalutamide alone. Our study shows that bicalutamide-induced hypoxia selects for cells that show malignant progression; targeting hypoxic cells may provide greater clinical benefit. Copyright © 2012 UICC.
Time-dependent scattering in resonance lines
Kunasz, P.B.
1983-01-01
A numerical finite-difference method is presented for the problem of time-dependent line transfer in a finite slab in which material density is sufficiently low that the time of flight between scatterings greatly exceeds the relaxation time of the upper state of the scattering transition. The medium is assumed to scatter photons isotropically, with complete frequency redistribution. Numerical solutions are presented for a homogeneous, time-independent slab illuminated by an externally imposed radiation field which enters the slab at t = 0. Graphical results illustrate relaxation to steady state of trapped internal radiation, emergent energy, and emergent profiles. A review of the literature is also given in which the time-dependent line transfer problem is discussed in the context of recent analytical work
Van Kuiken, Benjamin E.; Valiev, Marat; Daifuku, Stephanie L.; Bannan, Caitlin; Strader, Matthew L.; Cho, Hana; Huse, Nils; Schoenlein, Robert W.; Govind, Niranjan; Khalil, Munira
2013-05-30
Ruthenium L3-edge X-ray absorption (XA) spectroscopy probes unoccupied 4d orbitals of the metal atom and is increasingly being used to investigate the local electronic structure in ground and excited electronic states of Ru complexes. The simultaneous development of computational tools for simulating Ru L3-edge spectra is crucial for interpreting the spectral features at a molecular level. This study demonstrates that time-dependent density functional theory (TDDFT) is a viable and predictive tool for simulating ruthenium L3-edge XA spectroscopy. We systematically investigate the effects of exchange correlation functional and implicit and explicit solvent interactions on a series of RuII and RuIII complexes in their ground and electronic excited states. The TDDFT simulations reproduce all of the experimentally observed features in Ru L3-edge XA spectra within the experimental resolution (0.4 eV). Our simulations identify ligand-specific charge transfer features in complicated Ru L3-edge spectra of [Ru(CN)6]4- and RuII polypyridyl complexes illustrating the advantage of using TDDFT in complex systems. We conclude that the B3LYP functional most accurately predicts the transition energies of charge transfer features in these systems. We use our TDDFT approach to simulate experimental Ru L3-edge XA spectra of transition metal mixed-valence dimers of the form [(NC)5MII-CN-RuIII(NH3)5] (where M = Fe or Ru) dissolved in water. Our study determines the spectral signatures of electron delocalization in Ru L3-edge XA spectra. We find that the inclusion of explicit solvent molecules is necessary for reproducing the spectral features and the experimentally determined valencies in these mixed-valence complexes. This study validates the use of TDDFT for simulating Ru 2p excitations using popular quantum chemistry codes and providing a powerful interpretive tool for equilibrium and ultrafast Ru L3-edge XA spectroscopy.
Ziaei, Vafa; Bredow, Thomas
2017-11-01
We study qualitatively ultra-fast proton transfer (PT) in the first singlet (S1) state of liquid water (absorption onset) through excited-state dynamics by means of time-dependent density functional theory and ab initio Born-Oppenheimer molecular dynamics. We find that after the initial excitation, a PT occurs in S1 in form of a rapid jump to a neighboring water molecule, on which the proton either may rest for a relatively long period of time (as a consequence of possible defect in the hydrogen bond network) followed by back and forth hops to its neighboring water molecule or from which it further moves to the next water molecule accompanied by back and forth movements. In this way, the proton may become delocalized over a long water wire branch, followed again by back and forth jumps or short localization on a water molecule for some femtoseconds. As a result, the mechanism of PT in S1 is in most cases highly non-Grotthuss-like, delayed and discrete. Furthermore, upon PT an excess charge is ejected to the solvent trap, the so-called solvated electron. The spatial extent of the ejected solvated electron is mainly localized within one solvent shell with overlappings on the nearest neighbor water molecules and delocalizing (diffuse) tails extending beyond the first solvent sphere. During the entire ultra-short excited-state dynamics the remaining OH radical from the initially excited water molecule exhibits an extremely low mobility and is non-reactive. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjb/e2017-80329-7.
van Duijnen, Piet Th; Greene, Shannon N; Richards, Nigel G J
2007-07-28
We report the calculated visible spectrum of [FeIII(PyPepS)2]- in aqueous solution. From all-classical molecular dynamics simulations on the solute and 200 water molecules with a polarizable force field, 25 solute/solvent configurations were chosen at random from a 50 ps production run and subjected the systems to calculations using time-dependent density functional theory (TD-DFT) for the solute, combined with a solvation model in which the water molecules carry charges and polarizabilities. In each calculation the first 60 excited states were collected in order to span the experimental spectrum. Since the solute has a doublet ground state several excitations to states are of type "three electrons in three orbitals," each of which gives rise to a manifold of a quartet and two doublet states which cannot properly be represented by single Slater determinants. We applied a tentative scheme to analyze this type of spin contamination in terms of Delta and Delta transitions between the same orbital pairs. Assuming the associated states as pure single determinants obtained from restricted calculations, we construct conformation state functions (CFSs), i.e., eigenfunctions of the Hamiltonian Sz and S2, for the two doublets and the quartet for each Delta,Delta pair, the necessary parameters coming from regular and spin-flip calculations. It appears that the lower final states remain where they were originally calculated, while the higher states move up by some tenths of an eV. In this case filtering out these higher states gives a spectrum that compares very well with experiment, but nevertheless we suggest investigating a possible (re)formulation of TD-DFT in terms of CFSs rather than determinants.
Bagi, Per
2002-01-01
(beta) are time constants. The size and velocity of dilation, as well as the degree of distension before dilation, proved of significance for the magnitude of the pressure response. The characteristics of the pressure response are given by the properties of the periluminal structures strained during dilation......, and are thus predominantly determined of elastic, collagen, muscular, and glandular components. However, a high degree of relaxation after straining, and a modest stiffness, indicates that the muscular component dominates the response. The significance of the prostatic tissues remains unclear....
Selfsimilar time dependent shock structures
Beck, R.; Drury, L.O.
1985-01-01
Diffusive shock acceleration as an astrophysical mechanism for accelerating charged particles has the advantage of being highly efficient. This means however that the theory is of necessity nonlinear; the reaction of the accelerated particles on the shock structure and the acceleration process must be self-consistently included in any attempt to develop a complete theory of diffusive shock acceleration. Considerable effort has been invested in attempting, at least partially, to do this and it has become clear that in general either the maximum particle energy must be restricted by introducing additional loss processes into the problem or the acceleration must be treated as a time dependent problem (Drury, 1984). It is concluded that stationary modified shock structures can only exist for strong shocks if additional loss processes limit the maximum energy a particle can attain. This is certainly possible and if it occurs the energy loss from the shock will lead to much greater shock compressions. It is however equally possible that no such processes exist and we must then ask what sort of nonstationary shock structure develops. The same argument which excludes stationary structures also rules out periodic solutions and indeed any solution where the width of the shock remains bounded. It follows that the width of the shock must increase secularly with time and it is natural to examine the possibility of selfsimilar time dependent solutions
Selfsimilar time dependent shock structures
Beck, R.; Drury, L. O.
1985-01-01
Diffusive shock acceleration as an astrophysical mechanism for accelerating charged particles has the advantage of being highly efficient. This means however that the theory is of necessity nonlinear; the reaction of the accelerated particles on the shock structure and the acceleration process must be self-consistently included in any attempt to develop a complete theory of diffusive shock acceleration. Considerable effort has been invested in attempting, at least partially, to do this and it has become clear that in general either the maximum particle energy must be restricted by introducing additional loss processes into the problem or the acceleration must be treated as a time dependent problem (Drury, 1984). It is concluded that stationary modified shock structures can only exist for strong shocks if additional loss processes limit the maximum energy a particle can attain. This is certainly possible and if it occurs the energy loss from the shock will lead to much greater shock compressions. It is however equally possible that no such processes exist and we must then ask what sort of nonstationary shock structure develops. The ame argument which excludes stationary structures also rules out periodic solutions and indeed any solution where the width of the shock remains bounded. It follows that the width of the shock must increase secularly with time and it is natural to examine the possibility of selfsimilar time dependent solutions.
Time-dependent Cooling in Photoionized Plasma
Gnat, Orly, E-mail: orlyg@phys.huji.ac.il [Racah Institute of Physics, The Hebrew University, Jerusalem 91904 (Israel)
2017-02-01
I explore the thermal evolution and ionization states in gas cooling from an initially hot state in the presence of external photoionizing radiation. I compute the equilibrium and nonequilibrium cooling efficiencies, heating rates, and ion fractions for low-density gas cooling while exposed to the ionizing metagalactic background radiation at various redshifts ( z = 0 − 3), for a range of temperatures (10{sup 8}–10{sup 4} K), densities (10{sup −7}–10{sup 3} cm{sup −3}), and metallicities (10{sup −3}–2 times solar). The results indicate the existence of a threshold ionization parameter, above which the cooling efficiencies are very close to those in photoionization equilibrium (so that departures from equilibrium may be neglected), and below which the cooling efficiencies resemble those in collisional time-dependent gas cooling with no external radiation (and are thus independent of density).
Bagi, Per; Bøtker-Rasmussen; Kristensen, Jørgen Kvist
2002-01-01
The significance of the anatomical location and age on the urethral response to a sudden forced dilation was studied in 30 healthy males aged 23-85 years. The pressure decay after dilation was fitted with a double exponential function of the form: P(t) = P(equ) + P(alpha)e(-t/tau(alpha) + P...
Dissipative time-dependent quantum transport theory.
Zhang, Yu; Yam, Chi Yung; Chen, GuanHua
2013-04-28
A dissipative time-dependent quantum transport theory is developed to treat the transient current through molecular or nanoscopic devices in presence of electron-phonon interaction. The dissipation via phonon is taken into account by introducing a self-energy for the electron-phonon coupling in addition to the self-energy caused by the electrodes. Based on this, a numerical method is proposed. For practical implementation, the lowest order expansion is employed for the weak electron-phonon coupling case and the wide-band limit approximation is adopted for device and electrodes coupling. The corresponding hierarchical equation of motion is derived, which leads to an efficient and accurate time-dependent treatment of inelastic effect on transport for the weak electron-phonon interaction. The resulting method is applied to a one-level model system and a gold wire described by tight-binding model to demonstrate its validity and the importance of electron-phonon interaction for the quantum transport. As it is based on the effective single-electron model, the method can be readily extended to time-dependent density functional theory.
Diniz, Cassiano R A F; Casarotto, Plínio C; Joca, Sâmia R L
2016-07-01
Hodological and genetic differences between dorsal (DH) and ventral (VH) hippocampus may convey distinct behavioral roles. DH is responsible for mediating cognitive process, such as learning and memory, while VH modulates neuroendocrine and emotional-motivational responses to stress. Manipulating glutamatergic NMDA receptors and nitric oxide (NO) systems of the hippocampus induces important changes in behavioral responses to stress. Nevertheless, there is no study concerning functional differences between DH and VH in the modulation of behavioral responses induced by stress models predictive of antidepressant effects. Thus, this study showed that reversible blockade of the DH or VH of animals submitted to the forced swimming test (FST), by using cobalt chloride (calcium-dependent synaptic neurotransmission blocker), was not able to change immobility time. Afterwards, the NMDA-NO system was evaluated in the FST by means of intra-DH or intra-VH administration of NMDA receptor antagonist (AP7), NOS1 and sGC inhibitors (N-PLA and ODQ, respectively). Bilateral intra-DH injections after pretest or before test were able to induce antidepressant-like effects in the FST. On the other hand, bilateral VH administration of AP-7, N-PLA and ODQ induced antidepressant-like effects only when injected before the test. Administration of NO scavenger (C-PTIO) intra-DH, after pretest and before test, or intra-VH before test induced similar results. Increased NOS1 levels was associated to stress exposure in the DH. These results suggest that the glutamatergic-NO system of the DH and VH are both able to modulate behavioral responses in the FST, albeit with differential participation along time after stress exposure. Copyright © 2016 Elsevier B.V. All rights reserved.
Time dependent black holes and thermal equilibration
Bak, Dongsu; Gutperle, Michael; Karch, Andreas
2007-01-01
We study aspects of a recently proposed exact time dependent black hole solution of IIB string theory using the AdS/CFT correspondence. The dual field theory is a thermal system in which initially a vacuum density for a non-conserved operator is turned on. We can see that in agreement with general thermal field theory expectation the system equilibrates: the expectation value of the non-conserved operator goes to zero exponentially and the entropy increases. In the field theory the process can be described quantitatively in terms of a thermofield state and exact agreement with the gravity answers is found
Betweenness in time dependent networks
Alsayed, Ahmad; Higham, Desmond J.
2015-01-01
The concept of betweenness has given rise to a very useful class of network centrality measures. Loosely, betweenness quantifies the level of importance of a node in terms of its propensity to act as an intermediary when messages are passed around the network. In this work we generalize a walk-based betweenness measure to the case of time-dependent networks, such as those arising in telecommunications and on-line social media. We also introduce a new kind of betweenness measure, temporal betweenness, which quantifies the importance of a time-point. We illustrate the effectiveness of these new measures on synthetic examples, and also give results on real data sets involving voice call, email and Twitter
McClellan, Gene; Coleman, Margaret; Crary, David; Thurman, Alec; Thran, Brandolyn
2018-04-25
Military health risk assessors, medical planners, operational planners, and defense system developers require knowledge of human responses to doses of biothreat agents to support force health protection and chemical, biological, radiological, nuclear (CBRN) defense missions. This article reviews extensive data from 118 human volunteers administered aerosols of the bacterial agent Francisella tularensis, strain Schu S4, which causes tularemia. The data set includes incidence of early-phase febrile illness following administration of well-characterized inhaled doses of F. tularensis. Supplemental data on human body temperature profiles over time available from de-identified case reports is also presented. A unified, logically consistent model of early-phase febrile illness is described as a lognormal dose-response function for febrile illness linked with a stochastic time profile of fever. Three parameters are estimated from the human data to describe the time profile: incubation period or onset time for fever; rise time of fever; and near-maximum body temperature. Inhaled dose-dependence and variability are characterized for each of the three parameters. These parameters enable a stochastic model for the response of an exposed population through incorporation of individual-by-individual variability by drawing random samples from the statistical distributions of these three parameters for each individual. This model provides risk assessors and medical decisionmakers reliable representations of the predicted health impacts of early-phase febrile illness for as long as one week after aerosol exposures of human populations to F. tularensis. © 2018 Society for Risk Analysis.
Plötner, Jürgen; Tozer, David J; Dreuw, Andreas
2010-08-10
Time-dependent density functional theory (TDDFT) with standard GGA or hybrid exchange-correlation functionals is not capable of describing the potential energy surface of the S1 state of Pigment Yellow 101 correctly; an additional local minimum is observed at a twisted geometry with substantial charge transfer (CT) character. To investigate the influence of nonlocal exact orbital (Hartree-Fock) exchange on the shape of the potential energy surface of the S1 state in detail, it has been computed along the twisting coordinate employing the standard BP86, B3LYP, and BHLYP xc-functionals as well as the long-range separated (LRS) exchange-correlation (xc)-functionals LC-BOP, ωB97X, ωPBE, and CAM-B3LYP and compared to RI-CC2 benchmark results. Additionally, a recently suggested Λ-parameter has been employed that measures the amount of CT in an excited state by calculating the spatial overlap of the occupied and virtual molecular orbitals involved in the transition. Here, the error in the calculated S1 potential energy curves at BP86, B3LYP, and BHLYP can be clearly related to the Λ-parameter, i.e., to the extent of charge transfer. Additionally, it is demonstrated that the CT problem is largely alleviated when the BHLYP xc-functional is employed, although it still exhibits a weak tendency to underestimate the energy of CT states. The situation improves drastically when LRS-functionals are employed within TDDFT excited state calculations. All tested LRS-functionals give qualitatively the correct potential energy curves of the energetically lowest excited states of P. Y. 101 along the twisting coordinate. While LC-BOP and ωB97X overcorrect the CT problem and now tend to give too large excitation energies compared to other non-CT states, ωPBE and CAM-B3LYP are in excellent agreement with the RI-CC2 results, with respect to both the correct shape of the potential energy curve as well as the absolute values of the calculated excitation energies.
Time-Dependent Mechanical Response of APbX3 (A = Cs, CH3NH3; X = I, Br) Single Crystals
Reyes-Martinez, Marcos A.; Abdelhady, Ahmed L.; Saidaminov, Makhsud I.; Chung, Duck Young; Bakr, Osman; Kanatzidis, Mercouri G.; Soboyejo, Wole O.; Loo, Yueh-Lin
2017-01-01
The ease of processing hybrid organic-inorganic perovskite (HOIPs) films, belonging to a material class with composition ABX3 , from solution and at mild temperatures promises their use in deformable technologies, including flexible photovoltaic devices, sensors, and displays. To successfully apply these materials in deformable devices, knowledge of their mechanical response to dynamic strain is necessary. The authors elucidate the time- and rate-dependent mechanical properties of HOIPs and an inorganic perovskite (IP) single crystal by measuring nanoindentation creep and stress relaxation. The observation of pop-in events and slip bands on the surface of the indented crystals demonstrate dislocation-mediated plastic deformation. The magnitudes of creep and relaxation of both HOIPs and IPs are similar, negating prior hypothesis that the presence of organic A-site cations alters the mechanical response of these materials. Moreover, these samples exhibit a pronounced increase in creep, and stress relaxation as a function of indentation rate whose magnitudes reflect differences in the rates of nucleation and propagation of dislocations within the crystal structures of HOIPs and IP. This contribution provides understanding that is critical for designing perovskite devices capable of withstanding mechanical deformations.
Time-Dependent Mechanical Response of APbX3 (A = Cs, CH3NH3; X = I, Br) Single Crystals
Reyes-Martinez, Marcos A.
2017-05-02
The ease of processing hybrid organic-inorganic perovskite (HOIPs) films, belonging to a material class with composition ABX3 , from solution and at mild temperatures promises their use in deformable technologies, including flexible photovoltaic devices, sensors, and displays. To successfully apply these materials in deformable devices, knowledge of their mechanical response to dynamic strain is necessary. The authors elucidate the time- and rate-dependent mechanical properties of HOIPs and an inorganic perovskite (IP) single crystal by measuring nanoindentation creep and stress relaxation. The observation of pop-in events and slip bands on the surface of the indented crystals demonstrate dislocation-mediated plastic deformation. The magnitudes of creep and relaxation of both HOIPs and IPs are similar, negating prior hypothesis that the presence of organic A-site cations alters the mechanical response of these materials. Moreover, these samples exhibit a pronounced increase in creep, and stress relaxation as a function of indentation rate whose magnitudes reflect differences in the rates of nucleation and propagation of dislocations within the crystal structures of HOIPs and IP. This contribution provides understanding that is critical for designing perovskite devices capable of withstanding mechanical deformations.
Cazemajou, J [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires
1965-07-01
In this paper, a new formulation of the spatial dependent impulse response of a subcritical reactor in a cylindrical geometry is proposed. An expression of the transfer function between a point source at the center of coordinates and the flux at a given point (r,z) is obtained by solving: by means of Laplace transform, the one group diffusion equation. In this transfer function, variables r and p (p being the Laplace variable) remain linked within a modified Bessel function. Taking the inverse Laplace transform is done by two different ways: - using the Mellin-Fourier method which separates variables r and t. This method makes it possible to establish that there is identity between the classical formulation and the new one. - using an inverse Laplace transform which keeps variables r and t linked. This method requires to approximate the inverse Laplace transform of the end factor. It is then possible to replace the radial harmonics modes series of the classical expression by a single function. This new formulation seems to be of particular interest when dealing with reactors of large size and lifetime. It is also interesting each time the harmonics play an important role. (author) [French] Dans le present rapport, on propose une nouvelle formulation de la reponse impulsionnelle spatio-temporelle d'un reacteur sous-critique, en geometrie cylindrique. Une expression de la fonction de transfert entre une source ponctuelle placee au centre des coordonnees et le flux au point courant (r,z) est obtenue en resolvant, par transformation de Laplace, l'equation de la diffusion a un seul groupe d'energie. Dans cette fonction de transfert, les variables r et p (variable de Laplace) demeurent groupees dans une fonction de Bessel modifiee. Le retour a l'original est effectue de deux manieres: - la methode de Mellin-Fourier qui separe les variables r et t, permet d'etablir l'identite entre la nouvelle formulation et la formulation classique. - un original conservant les variables
Time-dependent onshore tsunami response
Apotsos, Alex; Gelfenbaum, Guy R.; Jaffe, Bruce E.
2012-01-01
While bulk measures of the onshore impact of a tsunami, including the maximum run-up elevation and inundation distance, are important for hazard planning, the temporal evolution of the onshore flow dynamics likely controls the extent of the onshore destruction and the erosion and deposition of sediment that occurs. However, the time-varying dynamics of actual tsunamis are even more difficult to measure in situ than the bulk parameters. Here, a numerical model based on the non-linear shallow water equations is used to examine the effects variations in the wave characteristics, bed slope, and bottom roughness have on the temporal evolution of the onshore flow. Model results indicate that the onshore flow dynamics vary significantly over the parameter space examined. For example, the flow dynamics over steep, smooth morphologies tend to be temporally symmetric, with similar magnitude velocities generated during the run-up and run-down phases of inundation. Conversely, on shallow, rough onshore topographies the flow dynamics tend to be temporally skewed toward the run-down phase of inundation, with the magnitude of the flow velocities during run-up and run-down being significantly different. Furthermore, for near-breaking tsunami waves inundating over steep topography, the flow velocity tends to accelerate almost instantaneously to a maximum and then decrease monotonically. Conversely, when very long waves inundate over shallow topography, the flow accelerates more slowly and can remain steady for a period of time before beginning to decelerate. These results indicate that a single set of assumptions concerning the onshore flow dynamics cannot be applied to all tsunamis, and site specific analyses may be required.
Density functional approach to many-body effects in the optical response of atoms
Zangwill, A.
1981-01-01
The purpose of this work is to present a new method for calculating the optical response of finite electronic system which is accurate, computationally simple, and lends itself to a ready physical interpretation of the results. This work is concerned with the so-called many-body effects which render an independent particle calculation inappropriate for comparison with experimental photoabsorption and photoemission cross sections. Polarization effects are included which describe the response of the system to an external probe and self-energy effects, which describe the dynamics and decay of a single particle state. This work, which essentially reintroduces the residual Coulomb interactions among the electrons, is confined to atoms. The method is a time-dependent local density approximation (TDLDA) and represents a natural generalization of the usual local density approximation to the ground state properties of a many electron system. Using standard first-order time-dependent perturbation theory, a self-consistent mean field theory is derived for an effective field which replaces the external field in the dipole matrix elements of the Golden Rule for photoabsorption. This effective field includes a contribution from an induced classical Coulomb field as well as an induced exchange-correlation field. This work successfully demonstrates the applicability of time-dependent generalization of the local density approximation to the practical calculation of the photo-response of atoms. For the rare gases, barium, cerium and copper are obtained cross sections in quantitative agreement with recent experiments
Cosmologies with a time dependent vacuum
Sola, Joan
2011-01-01
The idea that the cosmological term Λ should be a time dependent quantity in cosmology is a most natural one. It is difficult to conceive an expanding universe with a strictly constant vacuum energy density, ρ Λ = Λ/(8π G), namely one that has remained immutable since the origin of time. A smoothly evolving vacuum energy density ρ Λ = ρ Λ (ξ(t)) that inherits its time-dependence from cosmological functions ξ = ξ(t), such as the Hubble rate H(t) or the scale factor a(t), is not only a qualitatively more plausible and intuitive idea, but is also suggested by fundamental physics, in particular by quantum field theory (QFT) in curved space-time. To implement this notion, is not strictly necessary to resort to ad hoc scalar fields, as usually done in the literature (e.g. in quintessence formulations and the like). A 'running' Λ term can be expected on very similar grounds as one expects (and observes) the running of couplings and masses with a physical energy scale in QFT. Furthermore, the experimental evidence that the equation of state (EOS) of the dark energy (DE) could be evolving with time/redshift (including the possibility that it might currently behave phantom-like) suggests that a time-variable Λ = Λ(t) term (possibly accompanied by a variable Newton's gravitational coupling too, G = G(t)) could account in a natural way for all these features. Remarkably enough, a class of these models (the 'new cosmon') could even be the clue for solving the old cosmological constant problem, including the coincidence problem.
Time-dependent potential-functional embedding theory
Huang, Chen; Libisch, Florian; Peng, Qing; Carter, Emily A.
2014-01-01
We introduce a time-dependent potential-functional embedding theory (TD-PFET), in which atoms are grouped into subsystems. In TD-PFET, subsystems can be propagated by different suitable time-dependent quantum mechanical methods and their interactions can be treated in a seamless, first-principles manner. TD-PFET is formulated based on the time-dependent quantum mechanics variational principle. The action of the total quantum system is written as a functional of the time-dependent embedding potential, i.e., a potential-functional formulation. By exploiting the Runge-Gross theorem, we prove the uniqueness of the time-dependent embedding potential under the constraint that all subsystems share a common embedding potential. We derive the integral equation that such an embedding potential needs to satisfy. As proof-of-principle, we demonstrate TD-PFET for a Na 4 cluster, in which each Na atom is treated as one subsystem and propagated by time-dependent Kohn-Sham density functional theory (TDDFT) using the adiabatic local density approximation (ALDA). Our results agree well with a direct TDDFT calculation on the whole Na 4 cluster using ALDA. We envision that TD-PFET will ultimately be useful for studying ultrafast quantum dynamics in condensed matter, where key regions are solved by highly accurate time-dependent quantum mechanics methods, and unimportant regions are solved by faster, less accurate methods
Propagators for the time-dependent Kohn-Sham equations
Castro, Alberto; Marques, Miguel A. L.; Rubio, Angel
2004-01-01
In this paper we address the problem of the numerical integration of the time-dependent Schroedinger equation i∂ t φ=Hφ. In particular, we are concerned with the important case where H is the self-consistent Kohn-Sham Hamiltonian that stems from time-dependent functional theory. As the Kohn-Sham potential depends parametrically on the time-dependent density, H is in general time dependent, even in the absence of an external time-dependent field. The present analysis also holds for the description of the excited state dynamics of a many-electron system under the influence of arbitrary external time-dependent electromagnetic fields. Our discussion is separated in two parts: (i) First, we look at several algorithms to approximate exp(A), where A is a time-independent operator [e.g., A=-iΔtH(τ) for some given time τ]. In particular, polynomial expansions, projection in Krylov subspaces, and split-operator methods are investigated. (ii) We then discuss different approximations for the time-evolution operator, such as the midpoint and implicit rules, and Magnus expansions. Split-operator techniques can also be modified to approximate the full time-dependent propagator. As the Hamiltonian is time dependent, problem (ii) is not equivalent to (i). All these techniques have been implemented and tested in our computer code OCTOPUS, but can be of general use in other frameworks and implementations
Time-dependent Autler-Townes spectroscopy
Qamar, Sajid; Zhu, S.-Y.; Zubairy, M Suhail
2003-01-01
Autler-Townes spontaneous emission spectroscopy is revisited for a time-dependent case. We report the results of spontaneous emission spectra for nonstationary scattered light signals using the definition of the time-dependent physical spectrum. This is a rare example of problems where time-dependent spectra can be calculated exactly
Time-dependent Autler-Townes spectroscopy
Qamar, Sajid [Institute for Quantum Studies, Department of Physics, Texas A and M University, College Station, TX 77843-4242 (United States); Zhu, S.-Y. [Institute for Quantum Studies, Department of Physics, Texas A and M University, College Station, TX 77843-4242 (United States); Zubairy, M Suhail [Institute for Quantum Studies, Department of Physics, Texas A and M University, College Station, TX 77843-4242 (United States)
2003-04-01
Autler-Townes spontaneous emission spectroscopy is revisited for a time-dependent case. We report the results of spontaneous emission spectra for nonstationary scattered light signals using the definition of the time-dependent physical spectrum. This is a rare example of problems where time-dependent spectra can be calculated exactly.
Holographic complexity for time-dependent backgrounds
Momeni, Davood, E-mail: davoodmomeni78@gmail.com [Eurasian International Center for Theoretical Physics and Department of General Theoretical Physics, Eurasian National University, Astana 010008 (Kazakhstan); Faizal, Mir, E-mail: mirfaizalmir@googlemail.com [Irving K. Barber School of Arts and Sciences, University of British Columbia, Okanagan, 3333 University Way, Kelowna, British Columbia V1V 1V7 (Canada); Department of Physics and Astronomy, University of Lethbridge, Lethbridge, Alberta, T1K 3M4 (Canada); Bahamonde, Sebastian, E-mail: sebastian.beltran.14@ucl.ac.uk [Department of Mathematics, University College London, Gower Street, London, WC1E 6BT (United Kingdom); Myrzakulov, Ratbay [Eurasian International Center for Theoretical Physics and Department of General Theoretical Physics, Eurasian National University, Astana 010008 (Kazakhstan)
2016-11-10
In this paper, we will analyze the holographic complexity for time-dependent asymptotically AdS geometries. We will first use a covariant zero mean curvature slicing of the time-dependent bulk geometries, and then use this co-dimension one spacelike slice of the bulk spacetime to define a co-dimension two minimal surface. The time-dependent holographic complexity will be defined using the volume enclosed by this minimal surface. This time-dependent holographic complexity will reduce to the usual holographic complexity for static geometries. We will analyze the time-dependence as a perturbation of the asymptotically AdS geometries. Thus, we will obtain time-dependent asymptotically AdS geometries, and we will calculate the holographic complexity for such time-dependent geometries.
Time-Dependent Variations of Accretion Disk
Hye-Weon Na
1987-06-01
Full Text Available In dward nova we assume the primary star as a white dwarf and the secondary as the late type star which filled Roche lobe. Mass flow from the secondary star leads to the formation of thin accretion disk around the white dwarf. We use the α parameter as viscosity to maintain the disk form and propose that the outburst in dwarf nova cause the steep increase of source term. With these assumptions we solve the basic equations of stellar structure using Newton-Raphson method. We show the physical parameters like temperature, density, pressure, opacity, surface density, height and flux to the radius of disk. Changing the value of α, we compare several parameters when mass flow rate is constant with those of when luminosity of disk is brightest. At the same time, we obtain time-dependent variations of luminosity and mass of disk. We propose the suitable range of α is 0.15-0.18 to the difference of luminosity. We compare several parameters of disk with those of the normal late type stars which have the same molecular weight of disk is lower. Maybe the outburst in dwarf nova is due to the variation of the α value instead of increment of mass flow from the secondary star.
Time dependent fracture and cohesive zones
Knauss, W. G.
1993-01-01
This presentation is concerned with the fracture response of materials which develop cohesive or bridging zones at crack tips. Of special interest are concerns regarding crack stability as a function of the law which governs the interrelation between the displacement(s) or strain across these zones and the corresponding holding tractions. It is found that for some materials unstable crack growth can occur, even before the crack tip has experienced a critical COD or strain across the crack, while for others a critical COD will guarantee the onset of fracture. Also shown are results for a rate dependent nonlinear material model for the region inside of a craze for exploring time dependent crack propagation of rate sensitive materials.
Time-dependent behavior of concrete
Pfeiffer, P.A.; Tanabe, Tada-aki
1992-01-01
This paper is a condensed version of the material presented at the International Workshop on Finite Element Analysis of Reinforced Concrete, Session 4 -- Time Dependent Behavior, held at Columbia University, New York on June 3--6, 1991. Dr. P.A. Pfeiffer presented recent developments in time-dependent behavior of concrete and Professor T. Tanabe presented a review of research in Japan on time-dependent behavior of concrete. The paper discusses the recent research of time-dependent behavior of concrete in the past few years. 6 refs
Nazemi, Sanaz, E-mail: s.nazemi@ut.ac.ir, E-mail: pourfath@ut.ac.ir; Soleimani, Ebrahim Asl [School of Electrical and Computer Engineering, University of Tehran, Tehran 14395-515 (Iran, Islamic Republic of); Pourfath, Mahdi, E-mail: s.nazemi@ut.ac.ir, E-mail: pourfath@ut.ac.ir [School of Electrical and Computer Engineering, University of Tehran, Tehran 14395-515 (Iran, Islamic Republic of); Institute for Microelectronics, Technische Universität Wien, Wien A-1040 (Austria); Kosina, Hans [Institute for Microelectronics, Technische Universität Wien, Wien A-1040 (Austria)
2016-04-14
Due to their tunable properties, silicon nano-crystals (NC) are currently being investigated. Quantum confinement can generally be employed for size-dependent band-gap tuning at dimensions smaller than the Bohr radius (∼5 nm for silicon). At the nano-meter scale, however, increased surface-to-volume ratio makes the surface effects dominant. Specifically, in Si-SiO{sub 2} core-shell semiconductor NCs the interfacial transition layer causes peculiar electronic and optical properties, because of the co-existence of intermediate oxidation states of silicon (Si{sup n+}, n = 0–4). Due to the presence of the many factors involved, a comprehensive understanding of the optical properties of these NCs has not yet been achieved. In this work, Si-SiO{sub 2} NCs with a diameter of 1.1 nm and covered by amorphous oxide shells with thicknesses between 2.5 and 4.75 Å are comprehensively studied, employing density functional theory calculations. It is shown that with increased oxide shell thickness, the low-energy part of the optical transition spectrum of the NC is red shifted and attenuated. Moreover, the absorption coefficient is increased in the high-energy part of the spectrum which corresponds to SiO{sub 2} transitions. Structural examinations indicate a larger compressive stress on the central silicon cluster with a thicker oxide shell. Examination of the local density of states reveals the migration of frontier molecular orbitals from the oxide shell into the silicon core with the increase of silica shell thickness. The optical and electrical properties are explained through the analysis of the density of states and the spatial distribution of silicon sub-oxide species.
Thermal state of the general time-dependent harmonic oscillator
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 ...
Competing risks and time-dependent covariates
Cortese, Giuliana; Andersen, Per K
2010-01-01
Time-dependent covariates are frequently encountered in regression analysis for event history data and competing risks. They are often essential predictors, which cannot be substituted by time-fixed covariates. This study briefly recalls the different types of time-dependent covariates......, as classified by Kalbfleisch and Prentice [The Statistical Analysis of Failure Time Data, Wiley, New York, 2002] with the intent of clarifying their role and emphasizing the limitations in standard survival models and in the competing risks setting. If random (internal) time-dependent covariates...
Time-dependent, Bianchi II, rotating universe
Reboucas, M.J.
1981-01-01
An exact cosmological solution of Einstein's equations which has time-dependent rotation is presented. The t-constant sections are of Bianchi type II. The source of this geometry is a fluid which has not been thermalized. (Author) [pt
Topic 5: Time-Dependent Behavior
Pfeiffer, P.A.; Tanabe, Tada-aki
1991-01-01
This chapter is a report of the material presented at the International Workshop on Finite Element Analysis of Reinforced Concrete, Session 4 -- Time Dependent Behavior, held at Columbia University, New York on June 3--6, 1991. Dr. P.A. Pfeiffer presented recent developments in time-dependent behavior of concrete and Professor T. Tanabe presented a review of research in Japan on time-dependent behavior of concrete. The chapter discusses the recent research of time-dependent behavior of concrete in the past few years in both the USA-European and Japanese communities. The author appreciates the valuable information provided by Zdenek P. Bazant in preparing the USA-European Research section
Time dependent convection electric fields and plasma injection
Kaye, S.M.; Kivelson, M.G.
1979-01-01
Large-scale electric fields associated with storms or substorms are responsible for inward convection and energization of plasma sheet plasma. Calculations based on steady state convection theory show that the response to such electric fields qualitatively accounts for many features of the injected particle distribution, but quantitative agreement with the theory has not yet been obtained. It is known that the predictions can be improved by introducing the concept of convection in response to a time dependent electric field. On the other hand, time dependent calculations are sensitive to the choice of initial conditions, and most models have failed to incorporate these conditions in a realistic and self-consistent manner. In this paper we present a more complete model consisting of realisic initial conditions and time dependent convection to explain a typical substorm-associated electron injection event. We find very good agreement between the observed electron flux changes and those predicted by our model
Simulating time-dependent energy transfer between crossed laser beams in an expanding plasma
Hittinger, J.A.F.; Dorr, M.R.; Berger, R.L.; Williams, E.A.
2005-01-01
A coupled mode system is derived to investigate a three-wave parametric instability leading to energy transfer between co-propagating laser beams crossing in a plasma flow. The model includes beams of finite width refracting in a prescribed transverse plasma flow with spatial and temporal gradients in velocity and density. The resulting paraxial light equations are discretized spatially with a Crank-Nicholson-type scheme, and these algebraic constraints are nonlinearly coupled with ordinary differential equations in time that describe the ion acoustic response. The entire nonlinear differential-algebraic system is solved using an adaptive, backward-differencing method coupled with Newton's method. A numerical study is conducted in two dimensions that compares the intensity gain of the fully time-dependent coupled mode system with the gain computed under the further assumption of a strongly damped ion acoustic response. The results demonstrate a time-dependent gain suppression when the beam diameter is commensurate with the velocity gradient scale length. The gain suppression is shown to depend on time-dependent beam refraction and is interpreted as a time-dependent frequency shift
Exact time-dependent exchange-correlation potentials for strong-field electron dynamics
Lein, Manfred; Kuemmel, Stephan
2005-01-01
By solving the time-dependent Schroedinger equation and inverting the time-dependent Kohn-Sham scheme we obtain the exact time-dependent exchange-correlation potential of density-functional theory for the strong-field dynamics of a correlated system. We demonstrate that essential features of the exact exchange-correlation potential can be related to derivative discontinuities in stationary density-functional theory. Incorporating the discontinuity in a time-dependent density-functional calculation greatly improves the description of the ionization process
Integrable Time-Dependent Quantum Hamiltonians
Sinitsyn, Nikolai A.; Yuzbashyan, Emil A.; Chernyak, Vladimir Y.; Patra, Aniket; Sun, Chen
2018-05-01
We formulate a set of conditions under which the nonstationary Schrödinger equation with a time-dependent Hamiltonian is exactly solvable analytically. The main requirement is the existence of a non-Abelian gauge field with zero curvature in the space of system parameters. Known solvable multistate Landau-Zener models satisfy these conditions. Our method provides a strategy to incorporate time dependence into various quantum integrable models while maintaining their integrability. We also validate some prior conjectures, including the solution of the driven generalized Tavis-Cummings model.
Fermions in interaction with time dependent fields
Falkensteiner, P.; Grosse, H.
1988-01-01
We solve a two dimensional model describing the interaction of fermions with time dependent external fields. We work out the second quantized formulation and obtain conditions for equivalence of representations at different times. This implies the existence of sectors which describe charged states. We obtain the time dependence of charges and observe that charge differences become integer for unitary equivalent states. For scattering we require the equivalence of in- and out-representations; nevertheless charged sectors may be reached by suitable interactions and ionization is possible. 20 refs. (Author)
Investigations of Low Temperature Time Dependent Cracking
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.
Theoretical information measurement in nonrelativistic time-dependent approach
Najafizade, S. A.; Hassanabadi, H.; Zarrinkamar, S.
2018-02-01
The information-theoretic measures of time-dependent Schrödinger equation are investigated via the Shannon information entropy, variance and local Fisher quantities. In our calculations, we consider the two first states n = 0,1 and obtain the position Sx (t) and momentum Sp (t) Shannon entropies as well as Fisher information Ix (t) in position and momentum Ip (t) spaces. Using the Fourier transformed wave function, we obtain the results in momentum space. Some interesting features of the information entropy densities ρs (x,t) and γs (p,t), as well as the probability densities ρ (x,t) and γ (p,t) for time-dependent states are demonstrated. We establish a general relation between variance and Fisher's information. The Bialynicki-Birula-Mycielski inequality is tested and verified for the states n = 0,1.
Time-dependent generalized Gibbs ensembles in open quantum systems
Lange, Florian; Lenarčič, Zala; Rosch, Achim
2018-04-01
Generalized Gibbs ensembles have been used as powerful tools to describe the steady state of integrable many-particle quantum systems after a sudden change of the Hamiltonian. Here, we demonstrate numerically that they can be used for a much broader class of problems. We consider integrable systems in the presence of weak perturbations which break both integrability and drive the system to a state far from equilibrium. Under these conditions, we show that the steady state and the time evolution on long timescales can be accurately described by a (truncated) generalized Gibbs ensemble with time-dependent Lagrange parameters, determined from simple rate equations. We compare the numerically exact time evolutions of density matrices for small systems with a theory based on block-diagonal density matrices (diagonal ensemble) and a time-dependent generalized Gibbs ensemble containing only a small number of approximately conserved quantities, using the one-dimensional Heisenberg model with perturbations described by Lindblad operators as an example.
Time dependent resonating Hartree-Bogoliubov theory
Nishiyama, Seiya; Fukutome, Hideo.
1989-01-01
Very recently, we have developed a theory of excitations in superconducting Fermion systems with large quantum fluctuations that can be described by resonance of time dependent non-orthogonal Hartree-Bogoliubov (HB) wave functions with different correlation structures. We have derived a new kind of variation equation called the time dependent Resonating HB equation, in order to determine both the time dependent Resonating HB wave functions and coefficients of a superposition of the HB wave functions. Further we have got a new approximation for excitations from time dependent small fluctuations of the Resonating HB ground state, i.e., the Resonating HB RPA. The Res HB RPA equation is represented in a given single particle basis. It, however, has drawbacks that the constraints for the Res HB RPA amplitudes are not taken into account and the equation contains equations which are not independent. We shall derive another form of the Res HB RPA equation eliminating these drawbacks. The Res HB RPA gives a unified description of the vibrons and resonons and their interactions. (author)
Biological repair with time-dependent irradiation
Broyles, A.A.; Shapiro, C.S.
1985-01-01
Recent experiments have provided new data that explore the effectiveness of biological repair in assessing damage due to exposures from ionizing radiation. These data are mainly from experiments conducted at constant dose rates, to study the effectiveness per unit dose of different dose rates. Here, we develop new formulae to estimate the effectiveness of an arbitrary time-dependent dose rate exposure
Scheduling with time-dependent execution times
Woeginger, G.J.
1995-01-01
We consider systems of tasks where the task execution times are time-dependent and where all tasks have some common deadline. We describe how to compute in polynomial time a schedule that minimizes the number of late tasks. This answers a question raised in a recent paper by Ho, Leung and Wei.
Hartree--Fock time-dependent problem
Bove, A; Fano, G [Bologna Univ. (Italy). Istituto di Fisica; Istituto Nazionale di Fisica Nucleare, Bologna (Italy)); Da Prato, G [Rome Univ. (Italy). Istituto di Matematica
1976-06-01
A previous result is generalized. An existence and uniqueness theorem is proved for the Hartree--Fock time-dependent problem in the case of a finite Fermi system interacting via a two body potential which is supposed to be dominated by the kinetic energy part of the one-particle Hamiltonian.
Time-dependent Bragg diffraction by multilayer gratings
André, Jean-Michel; Jonnard, Philippe
2016-01-01
Time-dependent Bragg diffraction by multilayer gratings working by reflection or by transmission is investigated. The study is performed by generalizing the time-dependent coupled-wave theory previously developed for one-dimensional photonic crystals (André J-M and Jonnard P 2015 J. Opt. 17 085609) and also by extending the Takagi–Taupin approach of the dynamical theory of diffraction. The indicial response is calculated. It presents a time delay with a transient time that is a function of the extinction length for reflection geometry and of the extinction length combined with the thickness of the grating for transmission geometry. (paper)
Wave function for time-dependent harmonically confined electrons in a time-dependent electric field.
Li, Yu-Qi; Pan, Xiao-Yin; Sahni, Viraht
2013-09-21
The many-body wave function of a system of interacting particles confined by a time-dependent harmonic potential and perturbed by a time-dependent spatially homogeneous electric field is derived via the Feynman path-integral method. The wave function is comprised of a phase factor times the solution to the unperturbed time-dependent Schrödinger equation with the latter being translated by a time-dependent value that satisfies the classical driven equation of motion. The wave function reduces to that of the Harmonic Potential Theorem wave function for the case of the time-independent harmonic confining potential.
Numerical simulation of responses for cased-hole density logging
Wu, Wensheng; Fu, Yaping; Niu, Wei
2013-01-01
Stabilizing or stimulating oil production in old oil fields requires density logging in cased holes where open-hole logging data are either missing or of bad quality. However, measured values from cased-hole density logging are more severely influenced by factors such as fluid, casing, cement sheath and the outer diameter of the open-hole well compared with those from open-hole logging. To correctly apply the cased-hole formation density logging data, one must eliminate these influences on the measured values and study the characteristics of how the cased-hole density logging instrument responds to these factors. In this paper, a Monte Carlo numerical simulation technique was used to calculate the responses of the far detector of a cased-hole density logging instrument to in-hole fluid, casing wall thickness, cement sheath density and the formation and thus to obtain influence rules and response coefficients. The obtained response of the detector is a function of in-hole liquid, casing wall thickness, the casing's outer diameter, cement sheath density, open-hole well diameter and formation density. The ratio of the counting rate of the detector in the calibration well to that in the measurement well was used to get a fairly simple detector response equation and the coefficients in the equation are easy to acquire. These provide a new way of calculating cased-hole density through forward modelling methods. (paper)
Time dependent policy-based access control
Vasilikos, Panagiotis; Nielson, Flemming; Nielson, Hanne Riis
2017-01-01
also on other attributes of the environment such as the time. In this paper, we use systems of Timed Automata to model distributed systems and we present a logic in which one can express time-dependent policies for access control. We show how a fragment of our logic can be reduced to a logic......Access control policies are essential to determine who is allowed to access data in a system without compromising the data's security. However, applications inside a distributed environment may require those policies to be dependent on the actual content of the data, the flow of information, while...... that current model checkers for Timed Automata such as UPPAAL can handle and we present a translator that performs this reduction. We then use our translator and UPPAAL to enforce time-dependent policy-based access control on an example application from the aerospace industry....
Time-dependent problems and difference methods
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
Some notes on time dependent Thomas Fermi approximation
Holzwarth, G.
1979-01-01
The successful use of effective density-dependent potentials in static Hartree-Fock calculations for nuclear ground-state properties has led to the question whether it is possible to obtain significant further simplification by approximating also the kinetic energy part of the ground state energy by a functional of the local density alone. The great advantage of such an approach is that its complexity is independent of particle number; the size of the system enters only through parameters, Z and N. The simple 'extended Thomas Fermi' functionals are based on the assumption of a spherically symmetric local Fermi surface throughout the nucleus and they represent the 'liquid drop' part of the static total energy. Given this static formalism which is solved directly for the local density without considering individual particles one might ask for a possible dynamical extension in the same sense as TDHF is a dynamical extension of the static HF approach. The aim of such a Time Dependent Thomas Fermi (TDTF) approximation would be to determine directly the time-dependent local single-particle density from given initial conditions and the single-particle current density without following each particle on its individual orbit
Time-dependent Hartree-Fock studies of the dynamical fusion threshold
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 Swiateckis 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.
Tokamak power reactor ignition and time dependent fractional power operation
Vold, E.L.; Mau, T.K.; Conn, R.W.
1986-06-01
A flexible time-dependent and zero-dimensional plasma burn code with radial profiles was developed and employed to study the fractional power operation and the thermal burn control options for an INTOR-sized tokamak reactor. The code includes alpha thermalization and a time-dependent transport loss which can be represented by any one of several currently popular scaling laws for energy confinement time. Ignition parameters were found to vary widely in density-temperature (n-T) space for the range of scaling laws examined. Critical ignition issues were found to include the extent of confinement time degradation by alpha heating, the ratio of ion to electron transport power loss, and effect of auxiliary heating on confinement. Feedback control of the auxiliary power and ion fuel sources are shown to provide thermal stability near the ignition curve
Time-dependent Hartree approximation and time-dependent harmonic oscillator model
Blaizot, J.P.
1982-01-01
We present an analytically soluble model for studying nuclear collective motion within the framework of the time-dependent Hartree (TDH) approximation. The model reduces the TDH equations to the Schroedinger equation of a time-dependent harmonic oscillator. Using canonical transformations and coherent states we derive a few properties of the time-dependent harmonic oscillator which are relevant for applications. We analyse the role of the normal modes in the time evolution of a system governed by TDH equations. We show how these modes couple together due to the anharmonic terms generated by the non-linearity of the theory. (orig.)
Constitutive model with time-dependent deformations
Krogsbøll, Anette
1998-01-01
are common in time as well as size. This problem is adressed by means of a new constitutive model for soils. It is able to describe the behavior of soils at different deformation rates. The model defines time-dependent and stress-related deformations separately. They are related to each other and they occur...... was the difference in time scale between the geological process of deposition (millions of years) and the laboratory measurements of mechanical properties (minutes or hours). In addition, the time scale relevant to the production history of the oil field was interesting (days or years)....
Time dependent variational method in quantum mechanics
Torres del Castillo, G.F.
1987-01-01
Using the fact that the solutions to the time-dependent Schodinger equation can be obtained from a variational principle, by restricting the evolution of the state vector to some surface in the corresponding Hilbert space, approximations to the exact solutions can be obtained, which are determined by equations similar to Hamilton's equations. It is shown that, in order for the approximate evolution to be well defined on a given surface, the imaginary part of the inner product restricted to the surface must be non-singular. (author)
Time-dependent angularly averaged inverse transport
Bal, Guillaume; Jollivet, Alexandre
2009-01-01
This paper concerns the reconstruction of the absorption and scattering parameters in a time-dependent linear transport equation from knowledge of angularly averaged measurements performed at the boundary of a domain of interest. Such measurement settings find applications in medical and geophysical imaging. We show that the absorption coefficient and the spatial component of the scattering coefficient are uniquely determined by such measurements. We obtain stability results on the reconstruction of the absorption and scattering parameters with respect to the measured albedo operator. The stability results are obtained by a precise decomposition of the measurements into components with different singular behavior in the time domain
Nonequilibrium quantum solvation with a time-dependent Onsager cavity
Kirchberg, H.; Nalbach, P.; Thorwart, M.
2018-04-01
We formulate a theory of nonequilibrium quantum solvation in which parameters of the solvent are explicitly depending on time. We assume in a simplest approach a spherical molecular Onsager cavity with a time-dependent radius. We analyze the relaxation properties of a test molecular point dipole in a dielectric solvent and consider two cases: (i) a shrinking Onsager sphere and (ii) a breathing Onsager sphere. Due to the time-dependent solvent, the frequency-dependent response function of the dipole becomes time-dependent. For a shrinking Onsager sphere, the dipole relaxation is in general enhanced. This is reflected in a temporally increasing linewidth of the absorptive part of the response. Furthermore, the effective frequency-dependent response function shows two peaks in the absorptive part which are symmetrically shifted around the eigenfrequency. By contrast, a breathing sphere reduces damping as compared to the static sphere. Interestingly, we find a non-monotonous dependence of the relaxation rate on the breathing rate and a resonant suppression of damping when both rates are comparable. Moreover, the linewidth of the absorptive part of the response function is strongly reduced for times when the breathing sphere reaches its maximal extension.
Physiological response of soybean genotypes to plant density
Gan, Y; Stulen, [No Value; van Keulen, H; Kuiper, PJC
2002-01-01
Response of soybean (Glycine max (L.) Merr.) to plant density has occupied a segment of agronomic research for most of the century. Genotype differences have been noted especially in response to planting date, lodging problems and water limitation. There is limited information on the physiological
Transcriptional dynamics with time-dependent reaction rates
Nandi, Shubhendu; Ghosh, Anandamohan
2015-02-01
Transcription is the first step in the process of gene regulation that controls cell response to varying environmental conditions. Transcription is a stochastic process, involving synthesis and degradation of mRNAs, that can be modeled as a birth-death process. We consider a generic stochastic model, where the fluctuating environment is encoded in the time-dependent reaction rates. We obtain an exact analytical expression for the mRNA probability distribution and are able to analyze the response for arbitrary time-dependent protocols. Our analytical results and stochastic simulations confirm that the transcriptional machinery primarily act as a low-pass filter. We also show that depending on the system parameters, the mRNA levels in a cell population can show synchronous/asynchronous fluctuations and can deviate from Poisson statistics.
Transcriptional dynamics with time-dependent reaction rates
Nandi, Shubhendu; Ghosh, Anandamohan
2015-01-01
Transcription is the first step in the process of gene regulation that controls cell response to varying environmental conditions. Transcription is a stochastic process, involving synthesis and degradation of mRNAs, that can be modeled as a birth–death process. We consider a generic stochastic model, where the fluctuating environment is encoded in the time-dependent reaction rates. We obtain an exact analytical expression for the mRNA probability distribution and are able to analyze the response for arbitrary time-dependent protocols. Our analytical results and stochastic simulations confirm that the transcriptional machinery primarily act as a low-pass filter. We also show that depending on the system parameters, the mRNA levels in a cell population can show synchronous/asynchronous fluctuations and can deviate from Poisson statistics. (paper)
Student understanding of time dependence in quantum mechanics
Paul J. Emigh
2015-09-01
Full Text Available [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.
Effects of time-dependent photoionization on interstellar pickup atoms
Isenberg, P.A.; Lee, M.A.
1995-01-01
We present an analytical model for the density variations of interstellar pickup ions in the solar wind due to a time-dependent variation in the photoionization rate, our model predicts a pickup ion density enhancement lasting for a time of the order of the duration of the increase plus the solar wind convection time to the observation point. If the photoionization rate returns to its initial value, this enhancement is followed by a decreased pickup ion density resulting from a depleted interstellar neutral particle density. In the absence of further variations in the photoionization rate, the pickup ion density recovers on a time which scales as the radial position of the observation point divided by the inflow speed of the neutral particles. Gradual variations in the photoionization rate result in a pickup ion density which tends to track the ionization rate, though the density variations are smoothed and delayed in time due to the solar wind convection of ions picked up at points closer to the Sun. 27 refs., 4 figs
Time-dependent dilatancy for brittle rocks
Jie Li
2017-12-01
Full Text Available This paper presents a theoretical study on time-dependent dilatancy behaviors for brittle rocks. The theory employs a well-accepted postulation that macroscopically observed dilatancy originates from the expansion of microcracks. The mechanism and dynamic process that microcracks initiate from local stress concentration and grow due to localized tensile stress are analyzed. Then, by generalizing the results from the analysis of single cracks, a parameter and associated equations for its evolution are developed to describe the behaviors of the microcracks. In this circumstance, the relationship between microcracking and dilatancy can be established, and the theoretical equations for characterizing the process of rock dilatancy behaviors are derived. Triaxial compression and creep tests are conducted to validate the developed theory. With properly chosen model parameters, the theory yields a satisfactory accuracy in comparison with the experimental results.
Time dependent mean-field games
Gomes, Diogo A.
2014-01-06
We consider time dependent mean-field games (MFG) with a local power-like dependence on the measure and Hamiltonians satisfying both sub and superquadratic growth conditions. We establish existence of smooth solutions under a certain set of conditions depending both on the growth of the Hamiltonian as well as on the dimension. In the subquadratic case this is done by combining a Gagliardo-Nirenberg type of argument with a new class of polynomial estimates for solutions of the Fokker-Planck equation in terms of LrLp- norms of DpH. These techniques do not apply to the superquadratic case. In this setting we recur to a delicate argument that combines the non-linear adjoint method with polynomial estimates for solutions of the Fokker-Planck equation in terms of L1L1-norms of DpH. Concerning the subquadratic case, we substantially improve and extend the results previously obtained. Furthermore, to the best of our knowledge, the superquadratic case has not been addressed in the literature yet. In fact, it is likely that our estimates may also add to the current understanding of Hamilton-Jacobi equations with superquadratic Hamiltonians.
Time-dependent EQPET analysis of TSC
Takahashi, Akito
2006-01-01
Time-dependent fusion rates for 2D and 4D reactions are calculated for squeezing of tetrahedral symmetric condensate (TSC) from about 100 pm size to its minimum size (about 10 fm), within about 75 fs squeezing motion. Life time of the minimum TSC state is yet to be studied. Time-averaged fusion rates are given by assuming the life time of minimum TSC state is negligible. Time-averaged 2D fusion rate was given as 2.9x10 -25 f/s/pair, and time-averaged 4D fusion rate was 5.5x10 -8 f/s/cl. These values are compared with 1.0x10 -20 f/s/pair for 2D and 1.0x10 -9 f/s/cl for 4D, respectively, of previously estimated values by electronic quasi-particle expansion theory/TSC models. Effective fusion time by the TSC squeezing motion was estimated as 0.014 fs: namely fusions may happen in very short time interval. (author)
Deformation aspects of time dependent fracture
Li, C.Y.; Turner, A.P.L.; Diercks, D.R.; Laird, C.; Langdon, T.G.; Nix, W.D.; Swindeman, R.; Wolfer, W.G.; Woodford, D.A.
1979-01-01
For all metallic materials, particularly at elevated temperatures, deformation plays an important role in fracture. On the macro-continuum level, the inelastic deformation behavior of the material determines how stress is distributed in the body and thus determines the driving force for fracture. At the micro-continuum level, inelastic deformation alters the elastic stress singularity at the crack tip and so determines the local environment in which crack advance takes place. At the microscopic and mechanistic level, there are many possibilities for the mechanisms of deformation to be related to those for crack initiation and growth. At elevated temperatures, inelastic deformation in metallic systems is time dependent so that the distribution of stress in a body will vary with time, affecting conditions for crack initiation and propagation. Creep deformation can reduce the tendency for fracture by relaxing the stresses at geometric stress concentrations. It can also, under suitable constraints, cause a concentration of stresses at specific loading points as a result of relaxation elsewhere in the body. A combination of deformation and unequal heating, as in welding, can generate large residual stress which cannot be predicted from the external loads on the body. Acceleration of deformation by raising the temperature can be an effective way to relieve such residual stresses
System reliability time-dependent models
Debernardo, H.D.
1991-06-01
A probabilistic methodology for safety system technical specification evaluation was developed. The method for Surveillance Test Interval (S.T.I.) evaluation basically means an optimization of S.T.I. of most important system's periodically tested components. For Allowed Outage Time (A.O.T.) calculations, the method uses system reliability time-dependent models (A computer code called FRANTIC III). A new approximation, which was called Independent Minimal Cut Sets (A.C.I.), to compute system unavailability was also developed. This approximation is better than Rare Event Approximation (A.E.R.) and the extra computing cost is neglectible. A.C.I. was joined to FRANTIC III to replace A.E.R. on future applications. The case study evaluations verified that this methodology provides a useful probabilistic assessment of surveillance test intervals and allowed outage times for many plant components. The studied system is a typical configuration of nuclear power plant safety systems (two of three logic). Because of the good results, these procedures will be used by the Argentine nuclear regulatory authorities in evaluation of technical specification of Atucha I and Embalse nuclear power plant safety systems. (Author) [es
Time-dependent correlations in electricity markets
Alvarez-Ramirez, Jose; Escarela-Perez, Rafael
2010-01-01
In the last years, many electricity markets were subjected to deregulated operation where prices are set by the action of market participants. In this form, producers and consumers rely on demand and price forecasts to decide their bidding strategies, allocate assets, negotiate bilateral contracts, hedge risks, and plan facility investments. A basic feature of efficient market hypothesis is the absence of correlations between price increments over any time scale leading to random walk-type behavior of prices, so arbitrage is not possible. However, recent studies have suggested that this is not the case and correlations are present in the behavior of diverse electricity markets. In this paper, a temporal quantification of electricity market correlations is made by means of detrended fluctuation and Allan analyses. The approach is applied to two Canadian electricity markets, Ontario and Alberta. The results show the existence of correlations in both demand and prices, exhibiting complex time-dependent behavior with lower correlations in winter while higher in summer. Relatively steady annual cycles in demand but unstable cycles in prices are detected. On the other hand, the more significant nonlinear effects (measured in terms of a multifractality index) are found for winter months, while the converse behavior is displayed during the summer period. In terms of forecasting models, our results suggest that nonlinear recursive models (e.g., feedback NNs) should be used for accurate day-ahead price estimation. In contrast, linear models can suffice for demand forecasting purposes. (author)
Time-dependent crashworthiness of polyurethane foam
Basit, Munshi Mahbubul; Cheon, Seong Sik
2018-05-01
Time-dependent stress-strain relationship as well as crashworthiness of polyurethane foam was investigated under constant impact energy with different velocities, considering inertia and strain-rate effects simultaneously during the impact testing. Even though the impact energies were same, the percentage in increase in densification strain due to higher impact velocities was found, which yielded the wider plateau region, i.e. growth in crashworthiness. This phenomenon is analyzed by the microstructure of polyurethane foam obtained from scanning electron microscopy. The equations, coupled with the Sherwood-Frost model and the impulse-momentum theory, were employed to build the constitutive equation of the polyurethane foam and calculate energy absorption capacity of the foam. The nominal stress-strain curves obtained from the constitutive equation were compared with results from impact tests and were found to be in good agreement. This study is dedicated to guiding designer use polyurethane foam in crashworthiness structures such as an automotive bumper system by providing crashworthiness data, determining the crush mode, and addressing a mathematical model of the crashworthiness.
Characterization of forced response of density stratified reacting wake
Pawar, Samadhan A.; Sujith, Raman I.; Emerson, Benjamin; Lieuwen, Tim
2018-02-01
The hydrodynamic stability of a reacting wake depends primarily on the density ratio [i.e., ratio of unburnt gas density (ρu) to burnt gas density (ρb)] of the flow across the wake. The variation of the density ratio from high to low value, keeping ρ u / ρ b > 1 , transitions dynamical characteristics of the reacting wake from a linearly globally stable (or convectively unstable) to a globally unstable mode. In this paper, we propose a framework to analyze the effect of harmonic forcing on the deterministic and synchronization characteristics of reacting wakes. Using the recurrence quantification analysis of the forced wake response, we show that the deterministic behaviour of the reacting wake increases as the amplitude of forcing is increased. Furthermore, for different density ratios, we found that the synchronization of the top and bottom branches of the wake with the forcing signal is dependent on whether the mean frequency of the natural oscillations of the wake (fn) is lesser or greater than the frequency of external forcing (ff). We notice that the response of both branches (top and bottom) of the reacting wake to the external forcing is asymmetric and symmetric for the low and high density ratios, respectively. Furthermore, we characterize the phase-locking behaviour between the top and bottom branches of the wake for different values of density ratios. We observe that an increase in the density ratio results in a gradual decrease in the relative phase angle between the top and bottom branches of the wake, which leads to a change in the vortex shedding pattern from a sinuous (anti-phase) to a varicose (in-phase) mode of the oscillations.
Phytoplankton responses to changes in macrophyte density in a ...
The response of phytoplankton population dynamics to changes in densities of Nymphaea lotus L. and Polygonum limbatum Meisn. was studied in an artificial pond in Zaria, Nigeria, from June to November 2007. Antagonistic effects of these macrophytes on Netrium sp., Staurastrum sp., Ulothrix sp., Marssionella sp. and ...
Time-dependent radioactivity distribution in MAFF
Nebel, F.; Zech, E.; Faestermann, T.; Kruecken, R.; Maier-Komor, P.; Assmann, W.; Szerypo, J.; Gross, M.; Kester, O.; Thirolf, P.G.; Groetzschel, R.
2006-01-01
The Munich Accelerator for Fission Fragments is planned to be installed at the FRM II in Garching. It will operate a uranium-carbide-loaded graphite matrix as a target for neutron-induced fission. The radioactive reaction fragments leave the ion source as both, atoms and ions. For radiation safety it is imperative to have a basic understanding of the fragment distribution within the beam line. Atoms leaving the graphite matrix will spread like a gas and stick to surfaces depending on their species. A probabilistic Monte-Carlo approach is used to predict the surface coating of internal surfaces of the beam line for all fission nuclides. To decrease calculation time, the problem is reduced to two dimensions with the surface areas being a measure for the probability, that they are hit by a particle. The program is completely time dependent to implement radioactive decay. Ions leaving the fission ion source are transported by electrostatic means towards the mass pre-separator, a low-resolution dipole magnet with a complex slit system in the focal plane. All unwanted ions are stopped at the slits, resulting in a high level of radioactive contamination. While it is advantageous for shielding purposes to have the majority of the contamination in one point, precautions must be taken to ensure that it stays that way. Material corrosion caused by sputtering will release previously implanted radionuclides. To reduce this effect, different methods are under investigation, one of which is changing the slit geometry. The considered designs will be described and experimental results will be shown
Time-dependent methodology for fault tree evaluation
Vesely, W.B.
1976-01-01
Any fault tree may be evaluated applying the method called the kinetic theory of fault trees. The basic feature of this method as presented here is in that any information on primary failure, type failure or peak failure is derived from three characteristics: probability of existence, failure intensity and failure density. The determination of the said three characteristics for a given phenomenon yields the remaining probabilistic information on the individual aspects of the failure and on their totality for the whole observed period. The probabilistic characteristics are determined by applying the analysis of phenomenon probability. The total time dependent information on the peak failure is obtained by using the type failures (critical paths) of the fault tree. By applying the said process the total time dependent information is obtained for every primary failure and type failure of the fault tree. In the application of the method of the kinetic theory of fault trees represented by the PREP and KITT programmes, the type failures are first obtained using the deterministic testing method or using the Monte Carlo simulation (PREP programme). The respective characteristics are then determined using the kinetic theory of fault trees (KITT programmes). (Oy)
Smooth time-dependent receiver operating characteristic curve estimators.
Martínez-Camblor, Pablo; Pardo-Fernández, Juan Carlos
2018-03-01
The receiver operating characteristic curve is a popular graphical method often used to study the diagnostic capacity of continuous (bio)markers. When the considered outcome is a time-dependent variable, two main extensions have been proposed: the cumulative/dynamic receiver operating characteristic curve and the incident/dynamic receiver operating characteristic curve. In both cases, the main problem for developing appropriate estimators is the estimation of the joint distribution of the variables time-to-event and marker. As usual, different approximations lead to different estimators. In this article, the authors explore the use of a bivariate kernel density estimator which accounts for censored observations in the sample and produces smooth estimators of the time-dependent receiver operating characteristic curves. The performance of the resulting cumulative/dynamic and incident/dynamic receiver operating characteristic curves is studied by means of Monte Carlo simulations. Additionally, the influence of the choice of the required smoothing parameters is explored. Finally, two real-applications are considered. An R package is also provided as a complement to this article.
Time-dependent Models of Magnetospheric Accretion onto Young Stars
Robinson, C. E.; Espaillat, C. C. [Department of Astronomy, Boston University, 725 Commonwealth Avenue, Boston, MA 02215 (United States); Owen, J. E. [Institute for Advanced Study, Einstein Drive, Princeton, NJ 08540 (United States); Adams, F. C., E-mail: connorr@bu.edu [Physics Department, University of Michigan, Ann Arbor, MI 48109 (United States)
2017-04-01
Accretion onto Classical T Tauri stars is thought to take place through the action of magnetospheric processes, with gas in the inner disk being channeled onto the star’s surface by the stellar magnetic field lines. Young stars are known to accrete material in a time-variable manner, and the source of this variability remains an open problem, particularly on the shortest (∼day) timescales. Using one-dimensional time-dependent numerical simulations that follow the field line geometry, we find that for plausibly realistic young stars, steady-state transonic accretion occurs naturally in the absence of any other source of variability. However, we show that if the density in the inner disk varies smoothly in time with ∼day-long timescales (e.g., due to turbulence), this complication can lead to the development of shocks in the accretion column. These shocks propagate along the accretion column and ultimately hit the star, leading to rapid, large amplitude changes in the accretion rate. We argue that when these shocks hit the star, the observed time dependence will be a rapid increase in accretion luminosity, followed by a slower decline, and could be an explanation for some of the short-period variability observed in accreting young stars. Our one-dimensional approach bridges previous analytic work to more complicated multi-dimensional simulations and observations.
Time-dependent Models of Magnetospheric Accretion onto Young Stars
Robinson, C. E.; Espaillat, C. C.; Owen, J. E.; Adams, F. C.
2017-01-01
Accretion onto Classical T Tauri stars is thought to take place through the action of magnetospheric processes, with gas in the inner disk being channeled onto the star’s surface by the stellar magnetic field lines. Young stars are known to accrete material in a time-variable manner, and the source of this variability remains an open problem, particularly on the shortest (∼day) timescales. Using one-dimensional time-dependent numerical simulations that follow the field line geometry, we find that for plausibly realistic young stars, steady-state transonic accretion occurs naturally in the absence of any other source of variability. However, we show that if the density in the inner disk varies smoothly in time with ∼day-long timescales (e.g., due to turbulence), this complication can lead to the development of shocks in the accretion column. These shocks propagate along the accretion column and ultimately hit the star, leading to rapid, large amplitude changes in the accretion rate. We argue that when these shocks hit the star, the observed time dependence will be a rapid increase in accretion luminosity, followed by a slower decline, and could be an explanation for some of the short-period variability observed in accreting young stars. Our one-dimensional approach bridges previous analytic work to more complicated multi-dimensional simulations and observations.
Linear density response function in the projector augmented wave method
Yan, Jun; Mortensen, Jens Jørgen; Jacobsen, Karsten Wedel
2011-01-01
We present an implementation of the linear density response function within the projector-augmented wave method with applications to the linear optical and dielectric properties of both solids, surfaces, and interfaces. The response function is represented in plane waves while the single...... functions of Si, C, SiC, AlP, and GaAs compare well with previous calculations. While optical properties of semiconductors, in particular excitonic effects, are generally not well described by ALDA, we obtain excellent agreement with experiments for the surface loss function of graphene and the Mg(0001...
Andersson, Petter; Löfstedt, Christer; Hambäck, Peter A
2013-12-01
Habitat area is an important predictor of spatial variation in animal densities. However, the area often correlates with the quantity of resources within habitats, complicating our understanding of the factors shaping animal distributions. We addressed this problem by investigating densities of insect herbivores in habitat patches with a constant area but varying numbers of plants. Using a mathematical model, predictions of scale-dependent immigration and emigration rates for insects into patches with different densities of host plants were derived. Moreover, a field experiment was conducted where the scaling properties of odour-mediated attraction in relation to the number of odour sources were estimated, in order to derive a prediction of immigration rates of olfactory searchers. The theoretical model predicted that we should expect immigration rates of contact and visual searchers to be determined by patch area, with a steep scaling coefficient, μ = -1. The field experiment suggested that olfactory searchers should show a less steep scaling coefficient, with μ ≈ -0.5. A parameter estimation and analysis of published data revealed a correspondence between observations and predictions, and density-variation among groups could largely be explained by search behaviour. Aphids showed scaling coefficients corresponding to the prediction for contact/visual searchers, whereas moths, flies and beetles corresponded to the prediction for olfactory searchers. As density responses varied considerably among groups, and variation could be explained by a certain trait, we conclude that a general theory of insect responses to habitat heterogeneity should be based on shared traits, rather than a general prediction for all species.
Light pressure of time-dependent fields in plasmas
Zeidler, A.; Schnabl, H.; Mulser, P.
1985-01-01
An expression of the light pressure Pi is derived for the case of a nearly monochromatic electromagnetic wave with arbitrarily time-dependent amplitude. Thereby Pi is defined as the time-averaged force density exerted on a plasma by the wave. The resulting equations are valid for both transverse and longitudinal waves. The light pressure turns out to consist of two components: the well-known gradient-type term and a new nonstationary solenoidal term. This is true for warm as well as cold plasmas. The importance of the new term for the generation of static magnetic fields is shown, and a model in which shear forces may result is given. Formulas for the nonstationary light pressure developed previously are discussed
Time Dependent Data Mining in RAVEN
Cogliati, Joshua Joseph [Idaho National Lab. (INL), Idaho Falls, ID (United States); Chen, Jun [Idaho National Lab. (INL), Idaho Falls, ID (United States); Patel, Japan Ketan [Idaho National Lab. (INL), Idaho Falls, ID (United States); Mandelli, Diego [Idaho National Lab. (INL), Idaho Falls, ID (United States); Maljovec, Daniel Patrick [Idaho National Lab. (INL), Idaho Falls, ID (United States); Alfonsi, Andrea [Idaho National Lab. (INL), Idaho Falls, ID (United States); Talbot, Paul William [Idaho National Lab. (INL), Idaho Falls, ID (United States); Rabiti, Cristian [Idaho National Lab. (INL), Idaho Falls, ID (United States)
2016-09-01
RAVEN is a generic software framework to perform parametric and probabilistic analysis based on the response of complex system codes. The goal of this type of analyses is to understand the response of such systems in particular with respect their probabilistic behavior, to understand their predictability and drivers or lack of thereof. Data mining capabilities are the cornerstones to perform such deep learning of system responses. For this reason static data mining capabilities were added last fiscal year (FY 15). In real applications, when dealing with complex multi-scale, multi-physics systems it seems natural that, during transients, the relevance of the different scales, and physics, would evolve over time. For these reasons the data mining capabilities have been extended allowing their application over time. In this writing it is reported a description of the new RAVEN capabilities implemented with several simple analytical tests to explain their application and highlight the proper implementation. The report concludes with the application of those newly implemented capabilities to the analysis of a simulation performed with the Bison code.
Time-dependent problems in quantum-mechanical state reconstruction
Leonhardt, U.; Bardroff, P. J.
1997-01-01
We study the state reconstruction of wave packets that travel in time-dependent potentials. We solve the problem for explicitly time-dependent potentials. We solve the problem for explicitly time-dependent harmonic oscillators and sketch a general adaptive technique for finding the wave function that matches and observed evolution. (authors)
Rhythmic Density Affects Listeners' Emotional Response to Microtiming
Olivier Senn
2017-10-01
– Study A investigates the effect of fixed time displacements within and between the parts played by different musicians. Listeners (n = 160 reacted negatively to irregularities within the drum track, but the mutual displacement of bass vs. drums did not have an effect.– Study B develops three metrics to calculate the average microtiming magnitude in a musical excerpt. The experiment showed that listeners' (n = 160 emotional responses to expert performance microtiming aligned with each other across styles, when microtiming magnitude was adjusted for rhythmic density. This indicates that rhythmic density is a unifying moderator for listeners' emotional response to microtiming in swing and funk.– Study C used the data from both experiments in order to compare the effect of fixed microtiming displacements (from Study A with scaled versions of the originally performed microtiming patterns (from Study B. It showed that fixed snare drum displacements irritated expert listeners more than the more flexible deviations occurring in the original performances. This provides some evidence that listeners' emotional response to microtiming deviations not only depends on the magnitude of the deviations, but also on the kind and origin of the microtiming patterns (fixed lab displacements vs. flexible performance microtiming.
On particle emission in the time-dependent Hartree-Fock approximation
Maedler, P.
1984-01-01
Investigations of fast particle emission in the time-dependent Hartree-Fock mean-field approximation (TDHF) have been performed for one-dimensional slab collisions. For a fixed target mass number and incident velocity the total yields of PEP exhibit pronounced srtructures as a function of the pro ectile mass number, which strongly correcate with the binding energy of the last nucleon in the projectnle. This is in explicit disagreement with experiment. The conclusion has been drawn that the Fermi-jet mechanism cannot be responsible for most of the fast particles observed in experiment, even if quantum diffraction is taken into account (as in TDHF). After PEP emission large amplitude density oscillations, which are the only possible modes in the slab geometry, are found to be damped by further particle emission
Existence of a time-dependent heat flux-related ponderomotive effect
Schamel, H.; Sack, C.
1980-01-01
The existence of a new ponderomotive effect associated with high-frequency waves is pointed out. It originates when time-dependency, mean velocities, or divergent heat fluxes are involved and it supplements the two effects known previously, namely, the ponderomotive force and fake heating. Two proofs are presented; the first is obtained by establishing the momentum equations generalized by including radiation effects and the second by solving the quasi-linear-type diffusion equation explicitly. For a time-dependent wave packet the solution exhibits a new contribution in terms of an integral over previous states. Owing to this term, the plasma has a memory which leads to a breaking of the time symmetry of the plasma response. The range, influenced by the localized wave packet, expands during the course of time due to streamers emanating from the wave active region. Perturbations, among which is the heat flux, are carried to remote positions and, consequently, the region accessible to wave heating is increased. The density dip appears to be less pronounced at the center, and its generation and decay are delayed. The analysis includes a self-consistent action of high-frequency waves as well as the case of traveling wave packets. In order to establish the existence of this new effect, the analytical results are compared with recent microwave experiments. The possibility of generating fast particles by this new ponderomotive effect is emphasized
RAPTOR. I. Time-dependent radiative transfer in arbitrary spacetimes
Bronzwaer, T.; Davelaar, J.; Younsi, Z.; Mościbrodzka, M.; Falcke, H.; Kramer, M.; Rezzolla, L.
2018-05-01
Context. Observational efforts to image the immediate environment of a black hole at the scale of the event horizon benefit from the development of efficient imaging codes that are capable of producing synthetic data, which may be compared with observational data. Aims: We aim to present RAPTOR, a new public code that produces accurate images, animations, and spectra of relativistic plasmas in strong gravity by numerically integrating the equations of motion of light rays and performing time-dependent radiative transfer calculations along the rays. The code is compatible with any analytical or numerical spacetime. It is hardware-agnostic and may be compiled and run both on GPUs and CPUs. Methods: We describe the algorithms used in RAPTOR and test the code's performance. We have performed a detailed comparison of RAPTOR output with that of other radiative-transfer codes and demonstrate convergence of the results. We then applied RAPTOR to study accretion models of supermassive black holes, performing time-dependent radiative transfer through general relativistic magneto-hydrodynamical (GRMHD) simulations and investigating the expected observational differences between the so-called fast-light and slow-light paradigms. Results: Using RAPTOR to produce synthetic images and light curves of a GRMHD model of an accreting black hole, we find that the relative difference between fast-light and slow-light light curves is less than 5%. Using two distinct radiative-transfer codes to process the same data, we find integrated flux densities with a relative difference less than 0.01%. Conclusions: For two-dimensional GRMHD models, such as those examined in this paper, the fast-light approximation suffices as long as errors of a few percent are acceptable. The convergence of the results of two different codes demonstrates that they are, at a minimum, consistent. The public version of RAPTOR is available at the following URL: http://https://github.com/tbronzwaer/raptor
Response of moose to a high‐density road network
Wattles, David W.; Zeller, Katherine A.; DeStefano, Stephen
2018-01-01
Road networks and the disturbance associated with vehicle traffic alter animal behavior, movements, and habitat selection. The response of moose (Alces americanus) to roads has been documented in relatively rural areas, but less is known about moose response to roads in more highly roaded landscapes. We examined road‐crossing frequencies and habitat use of global positioning system (GPS)‐collared moose in Massachusetts, USA, where moose home ranges have road densities approximately twice that of previous studies. We compared seasonal road‐crossing frequencies of moose with a null movement model. We estimated moose travel speeds during road‐crossing events and compared them with speeds during other home range movements. To estimate the extent of the road effect zone and determine how roads influenced moose habitat use, we fit a third‐order resource selection function. With the exception of the lowest use road class (roads less than expected based on the null movement model and frequency decreased with increasing road size and traffic. Moose crossed roads faster than they traveled during other times. This effect increased with increasing road use intensity. Overall, roads were a major factor determining what portions of Massachusetts moose used and how they moved among habitat patches. Our results suggest that moose in Massachusetts can adapt to a high‐density road network, but the road effect is still strongly negative and, in some cases, is more pronounced than in study areas with lower road densities. Future road construction and the expansion of road networks may have a large effect on moose and other wildlife.
Timing intervals using population synchrony and spike timing dependent plasticity
Wei Xu
2016-12-01
Full Text Available We present a computational model by which ensembles of regularly spiking neurons can encode different time intervals through synchronous firing. We show that a neuron responding to a large population of convergent inputs has the potential to learn to produce an appropriately-timed output via spike-time dependent plasticity. We explain why temporal variability of this population synchrony increases with increasing time intervals. We also show that the scalar property of timing and its violation at short intervals can be explained by the spike-wise accumulation of jitter in the inter-spike intervals of timing neurons. We explore how the challenge of encoding longer time intervals can be overcome and conclude that this may involve a switch to a different population of neurons with lower firing rate, with the added effect of producing an earlier bias in response. Experimental data on human timing performance show features in agreement with the model’s output.
Development of constitutive model for composites exhibiting time dependent properties
Pupure, L; Joffe, R; Varna, J; Nyström, B
2013-01-01
Regenerated cellulose fibres and their composites exhibit highly nonlinear behaviour. The mechanical response of these materials can be successfully described by the model developed by Schapery for time-dependent materials. However, this model requires input parameters that are experimentally determined via large number of time-consuming tests on the studied composite material. If, for example, the volume fraction of fibres is changed we have a different material and new series of experiments on this new material are required. Therefore the ultimate objective of our studies is to develop model which determines the composite behaviour based on behaviour of constituents of the composite. This paper gives an overview of problems and difficulties, associated with development, implementation and verification of such model
Time-Dependent Topology of Railway Prestressed Concrete Sleepers
Li, Dan; Ngamkhanong, Chayut; Kaewunruen, Sakdirat
2017-10-01
The railway sleepers are very important component of railway track structure. The sleepers can be manufactured by using timber, concrete, steel or other engineered materials. Nowadays, prestressed concrete has become most commonly used type of sleepers. Prestressed concrete sleepers have longer life-cycle and lower maintenance cost than reinforced concrete sleepers. They are expected to withstand high dynamic loads and harsh environments. However, durability and long-term performance of prestressed concrete sleepers are largely dependent on creep and shrinkage responses. This study investigates the long-term behaviours of prestressed concrete sleepers and proposes the shortening and deflection diagrams. Comparison between design codes of Eurocode 2 and AS3600-2009 provides the insight into the time-dependent performance of prestressed concrete sleepers. The outcome of this paper will improve the rail maintenance and inspection criteria in order to establish appropriate sensible remote track condition monitor network in practice.
A Solution of Time Dependent Schrodinger Equation by Quantum Walk
Sekino, Hideo; Kawahata, Masayuki; Hamada, Shinji
2012-01-01
Time Dependent Schroedinger Equation (TDSE) with an initial Gaussian distribution, is solved by a discrete time/space Quantum Walk (QW) representing consecutive operations corresponding to a dot product of Pauli matrix and momentum operators. We call it as Schroedinger Walk (SW). Though an Hadamard Walk (HW) provides same dynamics of the probability distribution for delta-function-like initial distributions as that of the SW with a delta-function-like initial distribution, the former with a Gaussian initial distribution leads to a solution for advection of the probability distribution; the initial distribution splits into two distinctive distributions moving in opposite directions. Both mechanisms are analysed by investigating the evolution of the both amplitude components. Decoherence of the oscillating amplitudes in central region is found to be responsible for the splitting of the probability distribution in the HW.
Benchmarking time-dependent neutron problems with Monte Carlo codes
Couet, B.; Loomis, W.A.
1990-01-01
Many nuclear logging tools measure the time dependence of a neutron flux in a geological formation to infer important properties of the formation. The complex geometry of the tool and the borehole within the formation does not permit an exact deterministic modelling of the neutron flux behaviour. While this exact simulation is possible with Monte Carlo methods the computation time does not facilitate quick turnaround of results useful for design and diagnostic purposes. Nonetheless a simple model based on the diffusion-decay equation for the flux of neutrons of a single energy group can be useful in this situation. A combination approach where a Monte Carlo calculation benchmarks a deterministic model in terms of the diffusion constants of the neutrons propagating in the media and their flux depletion rates thus offers the possibility of quick calculation with assurance as to accuracy. We exemplify this approach with the Monte Carlo benchmarking of a logging tool problem, showing standoff and bedding response. (author)
Klinkusch, Stefan; Tremblay, Jean Christophe
2016-05-14
In this contribution, we introduce a method for simulating dissipative, ultrafast many-electron dynamics in intense laser fields. The method is based on the norm-conserving stochastic unraveling of the dissipative Liouville-von Neumann equation in its Lindblad form. The N-electron wave functions sampling the density matrix are represented in the basis of singly excited configuration state functions. The interaction with an external laser field is treated variationally and the response of the electronic density is included to all orders in this basis. The coupling to an external environment is included via relaxation operators inducing transition between the configuration state functions. Single electron ionization is represented by irreversible transition operators from the ionizing states to an auxiliary continuum state. The method finds its efficiency in the representation of the operators in the interaction picture, where the resolution-of-identity is used to reduce the size of the Hamiltonian eigenstate basis. The zeroth-order eigenstates can be obtained either at the configuration interaction singles level or from a time-dependent density functional theory reference calculation. The latter offers an alternative to explicitly time-dependent density functional theory which has the advantage of remaining strictly valid for strong field excitations while improving the description of the correlation as compared to configuration interaction singles. The method is tested on a well-characterized toy system, the excitation of the low-lying charge transfer state in LiCN.
Klinkusch, Stefan; Tremblay, Jean Christophe [Institute for Chemistry and Biochemistry, Freie Universität Berlin, Takustr. 3, D-14195 Berlin (Germany)
2016-05-14
In this contribution, we introduce a method for simulating dissipative, ultrafast many-electron dynamics in intense laser fields. The method is based on the norm-conserving stochastic unraveling of the dissipative Liouville-von Neumann equation in its Lindblad form. The N-electron wave functions sampling the density matrix are represented in the basis of singly excited configuration state functions. The interaction with an external laser field is treated variationally and the response of the electronic density is included to all orders in this basis. The coupling to an external environment is included via relaxation operators inducing transition between the configuration state functions. Single electron ionization is represented by irreversible transition operators from the ionizing states to an auxiliary continuum state. The method finds its efficiency in the representation of the operators in the interaction picture, where the resolution-of-identity is used to reduce the size of the Hamiltonian eigenstate basis. The zeroth-order eigenstates can be obtained either at the configuration interaction singles level or from a time-dependent density functional theory reference calculation. The latter offers an alternative to explicitly time-dependent density functional theory which has the advantage of remaining strictly valid for strong field excitations while improving the description of the correlation as compared to configuration interaction singles. The method is tested on a well-characterized toy system, the excitation of the low-lying charge transfer state in LiCN.
Wave Functions for Time-Dependent Dirac Equation under GUP
Zhang, Meng-Yao; Long, Chao-Yun; Long, Zheng-Wen
2018-04-01
In this work, the time-dependent Dirac equation is investigated under generalized uncertainty principle (GUP) framework. It is possible to construct the exact solutions of Dirac equation when the time-dependent potentials satisfied the proper conditions. In (1+1) dimensions, the analytical wave functions of the Dirac equation under GUP have been obtained for the two kinds time-dependent potentials. Supported by the National Natural Science Foundation of China under Grant No. 11565009
Prospects for time-dependent asymmetries at LHCb
INSPIRE-00260500
2012-01-01
LHCb is already providing leading measurements of time-dependent CP asymmetries with 1 fb$^{-1}$ of data. With the LHCb detector, and further one with the LHCb upgrade, very high-precision time-dependent CP measurements are expected to stringently test the CKM paradigm and to the search for possible small NP effects. A review of the current precision and the prospects for these time-dependent quantities with the LHCb and LHCb upgraded detectors are summarised in this paper.
Introduction to numerical methods for time dependent differential equations
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
On the time-dependent Aharonov–Bohm effect
Jian Jing
2017-11-01
Full Text Available The Aharonov–Bohm effect in the background of a time-dependent vector potential is re-examined for both non-relativistic and relativistic cases. Based on the solutions to the Schrodinger and Dirac equations which contain the time-dependent magnetic vector potential, we find that contrary to the conclusions in a recent paper (Singleton and Vagenas 2013 [4], the interference pattern will be altered with respect to time because of the time-dependent vector potential.
A Generalized Time-Dependent Harmonic Oscillator at Finite Temperature
Majima, H.; Suzuki, A.
2006-01-01
We show how a generalized time-dependent harmonic oscillator (GTHO) is extended to a finite temperature case by using thermo field dynamics (TFD). We derive the general time-dependent annihilation and creation operators for the system, and obtain the time-dependent quasiparticle annihilation and creation operators for the GTHO by using the temperature-dependent Bogoliubov transformation of TFD. We also obtain the thermal state as a two-mode squeezed vacuum state in the time-dependent case as well as in the time-independent case. The general formula is derived to calculate the thermal expectation value of operators
Coherent states for certain time-dependent systems
Pedrosa, I.A.
1989-01-01
Hartley and Ray have constructed and studied coherent states for the time-dependent oscillator. Here we show how to construct states for more general time-dependent systems. We also show that these states are equivalent to the well-known squeezed states. (author) [pt
Nemykin, Victor N; Hadt, Ryan G; Belosludov, Rodion V; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki
2007-12-20
A time-dependent density functional theory (TDDFT) approach coupled with 14 different exchange-correlation functionals was used for the prediction of vertical excitation energies in zinc phthalocyanine (PcZn). In general, the TDDFT approach provides a more accurate description of both visible and ultraviolet regions of the UV-vis and magnetic circular dichroism (MCD) spectra of PcZn in comparison to the more popular semiempirical ZINDO/S and PM3 methods. It was found that the calculated vertical excitation energies of PcZn correlate with the amount of Hartree-Fock exchange involved in the exchange-correlation functional. The correlation was explained on the basis of the calculated difference in energy between occupied and unoccupied molecular orbitals. The influence of PcZn geometry, optimized using different exchange-correlation functionals, on the calculated vertical excitation energies in PcZn was found to be relatively small. The influence of solvents on the calculated vertical excitation energies in PcZn was considered for the first time using a polarized continuum model TDDFT (PCM-TDDFT) method and was found to be relatively small in excellent agreement with the experimental data. For all tested TDDFT and PCM-TDDFT cases, an assignment of the Q-band as an almost pure a1u (HOMO)-->eg (LUMO) transition, initially suggested by Gouterman, was confirmed. Pure exchange-correlation functionals indicate the presence of six 1Eu states in the B-band region of the UV-vis spectrum of PcZn, while hybrid exchange-correlation functionals predict only five 1Eu states for the same energy envelope. The first two symmetry-forbidden n-->pi* transitions were predicted in the Q0-2 region and in the low-energy tail of the B-band, while the first two symmetry-allowed n-->pi* transitions were found within the B-band energy envelope when pure exchange-correlation functionals were used for TDDFT calculations. The presence of a symmetry-forbidden but vibronically allowed n
Karim, Mohammad Ehsanul; Petkau, John; Gustafson, Paul; Platt, Robert W; Tremlett, Helen
2018-06-01
In longitudinal studies, if the time-dependent covariates are affected by the past treatment, time-dependent confounding may be present. For a time-to-event response, marginal structural Cox models are frequently used to deal with such confounding. To avoid some of the problems of fitting marginal structural Cox model, the sequential Cox approach has been suggested as an alternative. Although the estimation mechanisms are different, both approaches claim to estimate the causal effect of treatment by appropriately adjusting for time-dependent confounding. We carry out simulation studies to assess the suitability of the sequential Cox approach for analyzing time-to-event data in the presence of a time-dependent covariate that may or may not be a time-dependent confounder. Results from these simulations revealed that the sequential Cox approach is not as effective as marginal structural Cox model in addressing the time-dependent confounding. The sequential Cox approach was also found to be inadequate in the presence of a time-dependent covariate. We propose a modified version of the sequential Cox approach that correctly estimates the treatment effect in both of the above scenarios. All approaches are applied to investigate the impact of beta-interferon treatment in delaying disability progression in the British Columbia Multiple Sclerosis cohort (1995-2008).
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...
The time-dependent Hartree-Fock equations with Coulomb two-body interaction
Chadam, J.M.; Glassey, R.T.
1975-06-01
The existence and uniqueness of global solutions to the Cauchy problem is proved in the space of ''smooth'' density matrices for the time-dependent Hartree-Fock equations describing the motion of finite Fermi systems interacting via a Coulomb two-body potential [fr
The Limit Behavior of a Stochastic Logistic Model with Individual Time-Dependent Rates
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.
Yuece, Cem
2003-01-01
In this paper, the problem of the charged harmonic plus an inverse harmonic oscillator with time-dependent mass and frequency in a time-dependent electromagnetic field is investigated. It is reduced to the problem of the inverse harmonic oscillator with time-independent parameters and the exact wave function is obtained
Time-dependent reliability sensitivity analysis of motion mechanisms
Wei, Pengfei; Song, Jingwen; Lu, Zhenzhou; Yue, Zhufeng
2016-01-01
Reliability sensitivity analysis aims at identifying the source of structure/mechanism failure, and quantifying the effects of each random source or their distribution parameters on failure probability or reliability. In this paper, the time-dependent parametric reliability sensitivity (PRS) analysis as well as the global reliability sensitivity (GRS) analysis is introduced for the motion mechanisms. The PRS indices are defined as the partial derivatives of the time-dependent reliability w.r.t. the distribution parameters of each random input variable, and they quantify the effect of the small change of each distribution parameter on the time-dependent reliability. The GRS indices are defined for quantifying the individual, interaction and total contributions of the uncertainty in each random input variable to the time-dependent reliability. The envelope function method combined with the first order approximation of the motion error function is introduced for efficiently estimating the time-dependent PRS and GRS indices. Both the time-dependent PRS and GRS analysis techniques can be especially useful for reliability-based design. This significance of the proposed methods as well as the effectiveness of the envelope function method for estimating the time-dependent PRS and GRS indices are demonstrated with a four-bar mechanism and a car rack-and-pinion steering linkage. - Highlights: • Time-dependent parametric reliability sensitivity analysis is presented. • Time-dependent global reliability sensitivity analysis is presented for mechanisms. • The proposed method is especially useful for enhancing the kinematic reliability. • An envelope method is introduced for efficiently implementing the proposed methods. • The proposed method is demonstrated by two real planar mechanisms.
Time-dependent anisotropic distributed source capability in transient 3-d transport code tort-TD
Seubert, A.; Pautz, A.; Becker, M.; Dagan, R.
2009-01-01
The transient 3-D discrete ordinates transport code TORT-TD has been extended to account for time-dependent anisotropic distributed external sources. The extension aims at the simulation of the pulsed neutron source in the YALINA-Thermal subcritical assembly. Since feedback effects are not relevant in this zero-power configuration, this offers a unique opportunity to validate the time-dependent neutron kinetics of TORT-TD with experimental data. The extensions made in TORT-TD to incorporate a time-dependent anisotropic external source are described. The steady state of the YALINA-Thermal assembly and its response to an artificial square-wave source pulse sequence have been analysed with TORT-TD using pin-wise homogenised cross sections in 18 prompt energy groups with P 1 scattering order and 8 delayed neutron groups. The results demonstrate the applicability of TORT-TD to subcritical problems with a time-dependent external source. (authors)
Time-dependent transport in interacting and noninteracting resonant-tunneling systems
Jauho, Antti-Pekka; Wingreen, Ned S.; Meir, Yigal
1994-01-01
noninteracting resonant-tunneling system are presented. Due to the coherence between the leads and the resonant site, the current does not follow the driving signal adiabatically: a ''ringing'' current is found as a response to a voltage pulse, and a complex time dependence results in the case of harmonic......We consider a mesoscopic region coupled to two leads under the influence of external time-dependent voltages. The time dependence is coupled to source and drain contacts, the gates controlling the tunnel-barrier heights, or to the gates that define the mesoscopic region. We derive, with the Keldysh...... nonequilibrium-Green-function technique, a formal expression for the fully nonlinear, time-dependent current through the system. The analysis admits arbitrary interactions in the mesoscopic region, but the leads are treated as noninteracting. For proportionate coupling to the leads, the time-averaged current...
Time-dependent friction and solvation time correlation function
Samanta, Alok; Ali, Sk Musharaf; Ghosh, Swapan K
2005-01-01
We have derived a new relation between the time-dependent friction and solvation time correlation function (STCF) for non-polar fluids. The friction values calculated using this relation and simulation results on STCF for a Lennard-Jones fluid are shown to have excellent agreement with the same obtained through mode-coupling theory. Also derived is a relation between the time-dependent dielectric friction and STCF for polar fluids. Routes are thus provided to obtain the time-dependent friction (non-polar as well as dielectric) from an experimentally measured quantity like STCF, even if the interparticle interaction potential is not known
Time-dependent deterministic transport on parallel architectures using PARTISN
Alcouffe, R.E.; Baker, R.S.
1998-01-01
In addition to the ability to solve the static transport equation, the authors have also incorporated time dependence into the parallel S N code PARTISN. Using a semi-implicit scheme, PARTISN is capable of performing time-dependent calculations for both fissioning and pure source driven problems. They have applied this to various types of problems such as shielding and prompt fission experiments. This paper describes the form of the time-dependent equations implemented, their solution strategies in PARTISN including iteration acceleration, and the strategies used for time-step control. Results are presented for a iron-water shielding calculation and a criticality excursion in a uranium solution configuration
Simulation of time-dependent Heisenberg models in one dimension
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....
Time-dependent behavior of positrons in noble gases
Wadehra, J.M.
1990-01-01
Both equilibrium and nonequilibrium behaviors of positrons in several noble gases are reviewed. Our novel procedure for obtaining the time-dependent behavior of various swarm parameters -- such as the positron drift velocity, average positron energy, positron annihilation rate (or equivalently Z eff ) etc. -- for positrons in pure ambient gases subjected to external electrostatic fields is described. Summaries of time-dependent as well as electric field-dependent results for positron swarms in various noble gases are presented. New time-dependent results for positron swarms in neon are also described in detail. 36 refs., 4 figs., 3 tabs
Evaluation of Time-Dependent Behavior of Soils
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...
Zhu, Ying; Herbert, John M.
2018-01-01
The "real time" formulation of time-dependent density functional theory (TDDFT) involves integration of the time-dependent Kohn-Sham (TDKS) equation in order to describe the time evolution of the electron density following a perturbation. This approach, which is complementary to the more traditional linear-response formulation of TDDFT, is more efficient for computation of broad-band spectra (including core-excited states) and for systems where the density of states is large. Integration of the TDKS equation is complicated by the time-dependent nature of the effective Hamiltonian, and we introduce several predictor/corrector algorithms to propagate the density matrix, one of which can be viewed as a self-consistent extension of the widely used modified-midpoint algorithm. The predictor/corrector algorithms facilitate larger time steps and are shown to be more efficient despite requiring more than one Fock build per time step, and furthermore can be used to detect a divergent simulation on-the-fly, which can then be halted or else the time step modified.
A simple shear limited, single size, time dependent flocculation model
Kuprenas, R.; Tran, D. A.; Strom, K.
2017-12-01
This research focuses on the modeling of flocculation of cohesive sediment due to turbulent shear, specifically, investigating the dependency of flocculation on the concentration of cohesive sediment. Flocculation is important in larger sediment transport models as cohesive particles can create aggregates which are orders of magnitude larger than their unflocculated state. As the settling velocity of each particle is determined by the sediment size, density, and shape, accounting for this aggregation is important in determining where the sediment is deposited. This study provides a new formulation for flocculation of cohesive sediment by modifying the Winterwerp (1998) flocculation model (W98) so that it limits floc size to that of the Kolmogorov micro length scale. The W98 model is a simple approach that calculates the average floc size as a function of time. Because of its simplicity, the W98 model is ideal for implementing into larger sediment transport models; however, the model tends to over predict the dependency of the floc size on concentration. It was found that the modification of the coefficients within the original model did not allow for the model to capture the dependency on concentration. Therefore, a new term within the breakup kernel of the W98 formulation was added. The new formulation results is a single size, shear limited, and time dependent flocculation model that is able to effectively capture the dependency of the equilibrium size of flocs on both suspended sediment concentration and the time to equilibrium. The overall behavior of the new model is explored and showed align well with other studies on flocculation. Winterwerp, J. C. (1998). A simple model for turbulence induced flocculation of cohesive sediment. .Journal of Hydraulic Research, 36(3):309-326.
K shortest paths in stochastic time-dependent networks
Nielsen, Lars Relund; Pretolani, Daniele; Andersen, Kim Allan
2004-01-01
A substantial amount of research has been devoted to the shortest path problem in networks where travel times are stochastic or (deterministic and) time-dependent. More recently, a growing interest has been attracted by networks that are both stochastic and time-dependent. In these networks, the ...... present a computational comparison of time-adaptive and a priori route choices, pointing out the effect of travel time and cost distributions. The reported results show that, under realistic distributions, our solution methods are effective.......A substantial amount of research has been devoted to the shortest path problem in networks where travel times are stochastic or (deterministic and) time-dependent. More recently, a growing interest has been attracted by networks that are both stochastic and time-dependent. In these networks...
Skinner-Rusk approach to time-dependent mechanics
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.
Ambiguities in the Lagrangians formalism: the time-dependent case
Moreira, D.T.
1986-01-01
An intrinsic formulation of the equivalence problem for time-dependent Lagrangians is given. A new demostration of a theorem derived by Henneaux (1982) is obtained. The relationship to transformation groups is discussed. (Author) [pt
The accuracy of time dependent transport equation ergodic approximation
Stancic, V.
1995-01-01
In order to predict the accuracy of the ergodic approximation for solving the time dependent transport equation, a comparison with respect to multiple collision and time finite difference methods, has been considered. (author)
Construction of an exact solution of time-dependent Ginzburg ...
time-dependent Ginzburg–Landau (TDGL) equations we have calculated the ... The prototype of such equations is the parabolic reaction diffusion equation [7,8] ..... It may be possible to compare the above results with suitable experiments, ...
Time-dependent pseudo-reciprocity relations in neutronics
Modak, R.S.; Sahni, D.C.
2002-01-01
Earlier, certain reciprocity-like relations have been shown to hold in some restricted steady state cases in neutron diffusion and transport theories. Here, the possibility of existence of similar relations in time-dependent situations is investigated
On time-dependent diffusion coefficients arising from stochastic processes with memory
Carpio-Bernido, M. Victoria; Barredo, Wilson I.; Bernido, Christopher C.
2017-08-01
Time-dependent diffusion coefficients arise from anomalous diffusion encountered in many physical systems such as protein transport in cells. We compare these coefficients with those arising from analysis of stochastic processes with memory that go beyond fractional Brownian motion. Facilitated by the Hida white noise functional integral approach, diffusion propagators or probability density functions (pdf) are obtained and shown to be solutions of modified diffusion equations with time-dependent diffusion coefficients. This should be useful in the study of complex transport processes.
Geometry and dynamics with time-dependent constraints
Evans, Jonathan M.; Jonathan M Evans; Philip A Tuckey
1995-01-01
We describe how geometrical methods can be applied to a system with explicitly time-dependent second-class constraints so as to cast it in Hamiltonian form on its physical phase space. Examples of particular interest are systems which require time-dependent gauge fixing conditions in order to reduce them to their physical degrees of freedom. To illustrate our results we discuss the gauge-fixing of relativistic particles and strings moving in arbitrary background electromagnetic and antisymmetric tensor fields.
Relativistic Photoionization Computations with the Time Dependent Dirac Equation
2016-10-12
Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6795--16-9698 Relativistic Photoionization Computations with the Time Dependent Dirac... Photoionization Computations with the Time Dependent Dirac Equation Daniel F. Gordon and Bahman Hafizi Naval Research Laboratory 4555 Overlook Avenue, SW...Unclassified Unlimited Unclassified Unlimited 22 Daniel Gordon (202) 767-5036 Tunneling Photoionization Ionization of inner shell electrons by laser
Response of False horn plantain to different plant densities and ...
The study, which was carried out at the Crops Research Institute, Kumasi, Ghana, from April 1992 to March 1995, aimed at determining (i) the optimum plant density of False horn plantain for maximum yield, and (ii) the optimum frequency of handweeding for economic returns. Results indicated that the optimum plant density ...
Lo, C.F.
2009-01-01
By applying the standard analytical techniques of solving partial differential equations, we have obtained the exact solution in terms of the Fourier sine series to the time-dependent Schroedinger equation describing a quantum one-dimensional harmonic oscillator of time-dependent frequency confined in an infinite square well with the two walls moving along some parametric trajectories. Based upon the orthonormal basis of quasi-stationary wave functions, the exact propagator of the system has also been analytically derived. Special cases like (i) a confined free particle, (ii) a confined time-independent harmonic oscillator, and (iii) an aging oscillator are examined, and the corresponding time-dependent wave functions are explicitly determined. Besides, the approach has been extended to solve the case of a confined generalized time-dependent harmonic oscillator for some parametric moving boundaries as well. (general)
Time-dependent reliability analysis of flood defences
Buijs, F.A.; Hall, J.W.; Sayers, P.B.; Gelder, P.H.A.J.M. van
2009-01-01
This paper describes the underlying theory and a practical process for establishing time-dependent reliability models for components in a realistic and complex flood defence system. Though time-dependent reliability models have been applied frequently in, for example, the offshore, structural safety and nuclear industry, application in the safety-critical field of flood defence has to date been limited. The modelling methodology involves identifying relevant variables and processes, characterisation of those processes in appropriate mathematical terms, numerical implementation, parameter estimation and prediction. A combination of stochastic, hierarchical and parametric processes is employed. The approach is demonstrated for selected deterioration mechanisms in the context of a flood defence system. The paper demonstrates that this structured methodology enables the definition of credible statistical models for time-dependence of flood defences in data scarce situations. In the application of those models one of the main findings is that the time variability in the deterioration process tends to be governed the time-dependence of one or a small number of critical attributes. It is demonstrated how the need for further data collection depends upon the relevance of the time-dependence in the performance of the flood defence system.
Almeida, Nuno M.S.; McKinlay, Russell G.; Paterson, Martin J., E-mail: m.j.paterson@hw.ac.uk
2015-01-13
Highlights: • Linear response coupled cluster hierarchy CCS, CC2, CCSD, CC3 applied to lowest excited states of MnO{sub 4}{sup −}. • Unphysical results obtained for approximate CCn methods. • Failure traced to very large singles amplitudes. • HF and RASSCF calculations on ground state show strong correlations give very poor HF single particle picture. • TD-CAM-B3LYP describes LMCT states with reasonable accuracy. - Abstract: The lowest excited electronic states of the permanganate ion MnO{sub 4}{sup −} are calculated using a hierarchy of coupled cluster response approaches, as well as time-dependent density functional theory. It is shown that while full linear response coupled cluster with singles and doubles (or higher) performs well, that permanganate represents a stern test for approximate coupled cluster response models, and that problems can be traced to very large orbital relaxation effects. TD-DFT is reasonably robust although errors around 0.6 eV are still observed. In order to further investigate the strong correlations prevalent in the electronic ground state large-scale RASSCF calculations were also performed. Again very large orbital relaxation in the correlated wavefunction is observed. Although the system can qualitatively be described by a single configuration, multi-reference diagnostic values show that care must be taken in this and similar metal complexes.
Cluster formation in precompound nuclei in the time-dependent framework
Schuetrumpf, B.; Nazarewicz, W.
2017-12-01
Background: Modern applications of nuclear time-dependent density functional theory (TDDFT) are often capable of providing quantitative description of heavy ion reactions. However, the structures of precompound (preequilibrium, prefission) states produced in heavy ion reactions are difficult to assess theoretically in TDDFT as the single-particle density alone is a weak indicator of shell structure and cluster states. Purpose: We employ the time-dependent nucleon localization function (NLF) to reveal the structure of precompound states in nuclear reactions involving light and medium-mass ions. We primarily focus on spin saturated systems with N =Z . Furthermore, we study reactions with oxygen and carbon ions, for which some experimental evidence for α clustering in precompound states exists. Method: We utilize the symmetry-free TDDFT approach with the Skyrme energy density functional UNEDF1 and compute the time-dependent NLFs to describe 16O + 16O,40Ca + 16O, 40Ca + 40Ca, and O,1816 + 12C collisions at energies above the Coulomb barrier. Results: We show that NLFs reveal a variety of time-dependent modes involving cluster structures. For instance, the 16O + 16O collision results in a vibrational mode of a quasimolecular α - 12C - 12C-α state. For heavier ions, a variety of cluster configurations are predicted. For the collision of O,1816 + 12C, we showed that the precompound system has a tendency to form α clusters. This result supports the experimental findings that the presence of cluster structures in the projectile and target nuclei gives rise to strong entrance channel effects and enhanced α emission. Conclusion: The time-dependent nucleon localization measure is a very good indicator of cluster structures in complex precompound states formed in heavy-ion fusion reactions. The localization reveals the presence of collective vibrations involving cluster structures, which dominate the initial dynamics of the fusing system.
Semiclassical approximation to time-dependent Hartree--Fock theory
Dworzecka, M.; Poggioli, R.
1976-01-01
Working within a time-dependent Hartree-Fock framework, one develops a semiclassical approximation appropriate for large systems. It is demonstrated that the standard semiclassical approach, the Thomas-Fermi approximation, is inconsistent with Hartree-Fock theory when the basic two-body interaction is short-ranged (as in nuclear systems, for example). However, by introducing a simple extension of the Thomas-Fermi approximation, one overcomes this problem. One also discusses the infinite nuclear matter problem and point out that time-dependent Hartree-Fock theory yields collective modes of the zero sound variety instead of ordinary hydrodynamic (first) sound. One thus emphasizes that one should be extremely circumspect when attempting to cast the equations of motion of time-dependent Hartree-Fock theory into a hydrodynamic-like form
Time-dependent massless Dirac fermions in graphene
Khantoul, Boubakeur, E-mail: bobphys@gmail.com [Department of Mathematics, City University London, Northampton Square, London EC1V 0HB (United Kingdom); Department of Physics, University of Jijel, BP 98, Ouled Aissa, 18000 Jijel (Algeria); Fring, Andreas, E-mail: a.fring@city.ac.uk [Department of Mathematics, City University London, Northampton Square, London EC1V 0HB (United Kingdom)
2015-10-30
Using the Lewis–Riesenfeld method of invariants we construct explicit analytical solutions for the massless Dirac equation in 2+1 dimensions describing quasi-particles in graphene. The Hamiltonian of the system considered contains some explicit time-dependence in addition to one resulting from being minimally coupled to a time-dependent vector potential. The eigenvalue equations for the two spinor components of the Lewis–Riesenfeld invariant are found to decouple into a pair of supersymmetric invariants in a similar fashion as the known decoupling for the time-independent Dirac Hamiltonians. - Highlights: • An explicit analytical solution for a massless 2+1 dimensional time-dependent Dirac equation is found. • All steps of the Lewis–Riesenfeld method have been carried out.
Solitary wave dynamics in time-dependent potentials
Abou Salem, Walid K.
2008-01-01
The long time dynamics of solitary wave solutions of the nonlinear Schroedinger equation in time-dependent external potentials is rigorously studied. To set the stage, the well-posedness of the Cauchy problem for a generalized nonautonomous nonlinear Schroedinger equation with time-dependent nonlinearities and potential is established. Afterward, the dynamics of NLS solitary waves in time-dependent potentials is studied. It is shown that in the space-adiabatic regime where the external potential varies slowly in space compared to the size of the soliton, the dynamics of the center of the soliton is described by Hamilton's equations, plus terms due to radiation damping. Finally, two physical applications are discussed: the first is adiabatic transportation of solitons and the second is the Mathieu instability of trapped solitons due to time-periodic perturbations
Quadratic time dependent Hamiltonians and separation of variables
Anzaldo-Meneses, A.
2017-06-01
Time dependent quantum problems defined by quadratic Hamiltonians are solved using canonical transformations. The Green's function is obtained and a comparison with the classical Hamilton-Jacobi method leads to important geometrical insights like exterior differential systems, Monge cones and time dependent Gaussian metrics. The Wei-Norman approach is applied using unitary transformations defined in terms of generators of the associated Lie groups, here the semi-direct product of the Heisenberg group and the symplectic group. A new explicit relation for the unitary transformations is given in terms of a finite product of elementary transformations. The sequential application of adequate sets of unitary transformations leads naturally to a new separation of variables method for time dependent Hamiltonians, which is shown to be related to the Inönü-Wigner contraction of Lie groups. The new method allows also a better understanding of interacting particles or coupled modes and opens an alternative way to analyze topological phases in driven systems.
The development of the time dependence of the nuclear EMP electric field
Eng, C.
2009-01-01
The nuclear electromagnetic pulse (EMP) electric field calculated with the legacy code CHAP is compared with the field given by an integral solution of Maxwell's equations, also known as the Jefimenko equation, to aid our current understanding on the factors that affect the time dependence of the EMP. For a fair comparison the CHAP current density is used as a source in the Jefimenko equation. At first, the comparison is simplified by neglecting the conduction current and replacing the standard atmosphere with a constant density air slab. The simplicity of the resultant current density aids in determining the factors that affect the rise, peak and tail of the EMP electric field versus time. The three dimensional nature of the radiating source, i.e. sources off the line-of-sight, and the time dependence of the derivative of the current density with respect to time are found to play significant roles in shaping the EMP electric field time dependence. These results are found to hold even when the conduction current and the standard atmosphere are properly accounted for. Comparison of the CHAP electric field with the Jefimenko electric field offers a direct validation of the high-frequency/outgoing wave approximation.
Vacuum radiation induced by time dependent electric field
Bo Zhang
2017-04-01
Full Text Available Many predictions of new phenomena given by strong field quantum electrodynamics (SFQED will be tested on next generation multi-petawatt laser facilities in the near future. These new phenomena are basis to understand physics in extremely strong electromagnetic fields therefore have attracted wide research interest. Here we discuss a new SFQED phenomenon that is named as vacuum radiation. In vacuum radiation, a virtual electron loop obtain energy from time dependent external electric field and radiate an entangled photon pair. Features of vacuum radiation in a locally time dependent electric field including spectrum, characteristic temperature, production rate and power are given.
Characterization of Models for Time-Dependent Behavior of Soils
Liingaard, Morten; Augustesen, Anders; Lade, Poul V.
2004-01-01
Different classes of constitutive models have been developed to capture the time-dependent viscous phenomena ~ creep, stress relaxation, and rate effects ! observed in soils. Models based on empirical, rheological, and general stress-strain-time concepts have been studied. The first part....... Special attention is paid to elastoviscoplastic models that combine inviscid elastic and time-dependent plastic behavior. Various general elastoviscoplastic models can roughly be divided into two categories: Models based on the concept of overstress and models based on nonstationary flow surface theory...
Vacuum radiation induced by time dependent electric field
Zhang, Bo, E-mail: zhangbolfrc@caep.cn [Department of High Energy Density Physics, Research Center of Laser Fusion, 621900, Mianyang, Sichuan (China); Laboratory of Science and Technology on Plasma Physics, Research Center of Laser Fusion, 621900, Mianyang, Sichuan (China); Zhang, Zhi-meng; Hong, Wei; He, Shu-Kai; Teng, Jian [Department of High Energy Density Physics, Research Center of Laser Fusion, 621900, Mianyang, Sichuan (China); Laboratory of Science and Technology on Plasma Physics, Research Center of Laser Fusion, 621900, Mianyang, Sichuan (China); Gu, Yu-qiu, E-mail: yqgu@caep.cn [Department of High Energy Density Physics, Research Center of Laser Fusion, 621900, Mianyang, Sichuan (China); Laboratory of Science and Technology on Plasma Physics, Research Center of Laser Fusion, 621900, Mianyang, Sichuan (China)
2017-04-10
Many predictions of new phenomena given by strong field quantum electrodynamics (SFQED) will be tested on next generation multi-petawatt laser facilities in the near future. These new phenomena are basis to understand physics in extremely strong electromagnetic fields therefore have attracted wide research interest. Here we discuss a new SFQED phenomenon that is named as vacuum radiation. In vacuum radiation, a virtual electron loop obtain energy from time dependent external electric field and radiate an entangled photon pair. Features of vacuum radiation in a locally time dependent electric field including spectrum, characteristic temperature, production rate and power are given.
Time-dependent mechanical behavior of human amnion: Macroscopic and microscopic characterization
2014-01-01
© 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. Characterizing the mechanical response of the human amnion is essential to understand and to eventually prevent premature rupture of fetal membranes. In this study a large set of macroscopic and microscopic mechanical tests have been carried out on fresh unfixed amnion to gain insight into the time dependent material response and the underlying mechanisms. Creep and relaxation responses of amnion were characterized in...
The Thermospheric Semiannual Density Response to Solar EUV Heating
2008-01-01
Keystone, CO. Cook, G.E., 1969. The semi-annual variation in the upper atmosphere: a review. Annales de Geophysique 25, 451. Jacchia, L.G., 1966. Density...variations in the heterosphere. Annales de Geophysique 22, 75. Jacchia, L.G., 1971a. Semiannual variation in the heterosphere: a reappraisal. Journal
The functional response to prey density in an acarine system
Fransz, H.G.
1974-01-01
Predacious mites are considered to be important natural enemies of phytophagous mites. Their efficiency in the natural control of prey populations depends on the relationships of the number of prey killed per predator per time unit and the oviposition rate on the one hand and prey density on the
Similarity solutions of the Fokker–Planck equation with time-dependent coefficients
Lin, W.-T.; Ho, C.-L.
2012-01-01
In this work, we consider the solvability of the Fokker–Planck equation with both time-dependent drift and diffusion coefficients by means of the similarity method. By the introduction of the similarity variable, the Fokker–Planck equation is reduced to an ordinary differential equation. Adopting the natural requirement that the probability current density vanishes at the boundary, the resulting ordinary differential equation turns out to be integrable, and the probability density function can be given in closed form. New examples of exactly solvable Fokker–Planck equations are presented, and their properties analyzed. - Highlights: ► Scaling form of the Fokker–Planck equation with time-dependent drift and diffusion coefficients is derived. ► Exact similarity solution of the Fokker–Planck equation is given in closed forms. ► New examples of Fokker–Planck equations exactly solvable by similarity methods are discussed.
An elementary solution of the Maxwell equations for a time-dependent source
Rivera, R; Villarroel, D
2002-01-01
We present an elementary solution of the Maxwell equations for a time-dependent source consisting of an infinite solenoid with a current density that increases linearly with time. The geometrical symmetries and the time dependence of the current density make possible a mathematical treatment that does not involve the usual technical difficulties, thus making this presentation suitable for students that are taking a first course in electromagnetism. We also show that the electric field generated by the solenoid can be used to construct an exact solution of the relativistic equation of motion of the electron that takes into account the effect of the radiation. In particular, we derive, in an almost trivial way, the formula for the radiation rate of an electron in circular motion
Thyroid status affects the rat cardiac beta-adrenoceptor system transiently and time-dependently
Zwaveling, J.; Batink, H. D.; Taguchi, K.; de Jong, J.; Michel, M. C.; Pfaffendorf, M.; van Zwieten, A.
1998-01-01
1. The aim of this study was to investigate the time-dependency of the influence of dysthyroid states on the beta-adrenoceptor system in rat heart left ventricle. Therefore, the influence of acute and chronic hyper- and hypothyroidism on beta-adrenoceptor-induced left ventricular responses,
Student Understanding of Time Dependence in Quantum Mechanics
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…
Vehicle routing with stochastic time-dependent travel times
Lecluyse, C.; Woensel, van T.; Peremans, H.
2009-01-01
Assigning and scheduling vehicle routes in a stochastic time-dependent environment is a crucial management problem. The assumption that in a real-life environment everything goes according to an a priori determined static schedule is unrealistic. Our methodology builds on earlier work in which the
Ranking paths in stochastic time-dependent networks
Nielsen, Lars Relund; Andersen, Kim Allan; Pretolani, Daniele D.
2014-01-01
In this paper we address optimal routing problems in networks where travel times are both stochastic and time-dependent. In these networks, the best route choice is not necessarily a path, but rather a time-adaptive strategy that assigns successors to nodes as a function of time. Nevertheless, in...
Review of time-dependent fatigue behaviour of structural alloys
Greenstreet, W.L.
1978-01-01
A review and assessment of time-dependent fatigue was needed to provide an understanding of time-dependent fatigue processes, to define the limits of our present knowledge, and to establish bases for the development of verified design methods for structural components and systems for operation at elevated temperatures. This report reviews the present state of understanding of that phenomena, commonly called 'creep fatigue', and separates it into crack-initiation and crack propagation processes. Criteria for describing material behavior for each of these processes are discussed and described within the extent of present knowledge, which is limited largely to experience with one-dimensional loading. Behaviors of types 304 and 316 stainless steel are emphasized. Much of the treatment of time-dependent failure present here is new and of a developing nature; areas of agreement and areas requiring further resolution are enumerated'. These words are from the abstract of the report on a comprehensive study of time-dependent fatigue. This paper briefly reviews some of the contents and discusses important conclusions reached, especially in terms of current status and needs for additional work. (Auth.)
Quantifying Time Dependent Moisture Storage and Transport Properties
Peuhkuri, Ruut H
2003-01-01
This paper describes an experimental and numerical approach to quantify the time dependence of sorption mechanisms for some hygroscopic building - mostly insulation - materials. Some investigations of retarded sorption and non-Fickian phenomena, mostly on wood, have given inspiration to the present...
Simulation of compressible viscous flow in time-dependent domains
Česenek, J.; Feistauer, M.; Horáček, Jaromír; Kučera, V.; Prokopova, J.
2013-01-01
Roč. 219, č. 13 (2013), s. 7139-7150 ISSN 0096-3003 R&D Projects: GA ČR(CZ) GAP101/11/0207 Institutional support: RVO:61388998 Keywords : time dependent domain * ALE method * semi-implicit time discretization * shock indicator Subject RIV: BI - Acoustics Impact factor: 1.600, year: 2013
Cumulative Beam Breakup with Time-Dependent Parameters
Delayen, J R
2004-01-01
A general analytical formalism developed recently for cumulative beam breakup (BBU) in linear accelerators with arbitrary beam current profile and misalignments [1] is extended to include time-dependent parameters such as energy chirp or rf focusing in order to reduce BBU-induced instabilities and emittance growth. Analytical results are presented and applied to practical accelerator configurations.
Unit-time scheduling problems with time dependent resources
Tautenhahn, T.; Woeginger, G.
1997-01-01
We investigate the computational complexity of scheduling problems, where the operations consume certain amounts of renewable resources which are available in time-dependent quantities. In particular, we consider unit-time open shop problems and unit-time scheduling problems with identical parallel
Quadratic time dependent Hamiltonians and separation of variables
Anzaldo-Meneses, A.
2017-01-01
Time dependent quantum problems defined by quadratic Hamiltonians are solved using canonical transformations. The Green’s function is obtained and a comparison with the classical Hamilton–Jacobi method leads to important geometrical insights like exterior differential systems, Monge cones and time dependent Gaussian metrics. The Wei–Norman approach is applied using unitary transformations defined in terms of generators of the associated Lie groups, here the semi-direct product of the Heisenberg group and the symplectic group. A new explicit relation for the unitary transformations is given in terms of a finite product of elementary transformations. The sequential application of adequate sets of unitary transformations leads naturally to a new separation of variables method for time dependent Hamiltonians, which is shown to be related to the Inönü–Wigner contraction of Lie groups. The new method allows also a better understanding of interacting particles or coupled modes and opens an alternative way to analyze topological phases in driven systems. - Highlights: • Exact unitary transformation reducing time dependent quadratic quantum Hamiltonian to zero. • New separation of variables method and simultaneous uncoupling of modes. • Explicit examples of transformations for one to four dimensional problems. • New general evolution equation for quadratic form in the action, respectively Green’s function.
Investment horizons : A time-dependent measure of asset performance
Ingve Simonsen; Anders Johansen; Mogens H. Jensen
2005-01-01
We review a resent {\\em time-dependent} performance measure for economical time series -- the (optimal) investment horizon approach. For stock indices, the approach shows a pronounced gain-loss asymmetry that is {\\em not} observed for the individual stocks that comprise the index. This difference may hint towards an synchronize of the draw downs of the stocks.
Propagator of a time-dependent unbound quadratic Hamiltonian system
Yeon, K.H.; Kim, H.J.; Um, C.I.; George, T.F.; Pandey, L.N.
1996-01-01
The propagator for a time-dependent unbound quadratic Hamiltonian system is explicitly evaluated using the path integral method. Two time-invariant quantities of the system are found where these invariants determine whether or not the system is bound. Several examples are considered to illustrate that the propagator obtained for the unbound systems is correct
Measuring time-dependent deformations in metallic MEMS
Bergers, L.I.J.C.; Hoefnagels, J.P.M.; Delhey, N.K.R.; Geers, M.G.D.
2011-01-01
The reliability of metallic microelectromechanical systems (MEMS) depends on time-dependent deformation such as creep. Key to this process is the interaction between microstructural length scales and dimensional length scales, so-called size-effects. As a first critical step towards studying these
Construction of time-dependent dynamical invariants: A new approach
Bertin, M. C.; Pimentel, B. M.; Ramirez, J. A.
2012-01-01
We propose a new way to obtain polynomial dynamical invariants of the classical and quantum time-dependent harmonic oscillator from the equations of motion. We also establish relations between linear and quadratic invariants, and discuss how the quadratic invariant can be related to the Ermakov invariant.
Distributional curvature of time-dependent cosmic strings
Wilson, J P
1997-01-01
Colombeau's theory of generalised functions is used to calculate the contributions, at the rotation axis, to the distributional curvature for a time-dependent radiating cosmic string, and hence the mass per unit length of the string source. This mass per unit length is compared with the mass at null infinity, giving evidence for a global energy conservation law.
Introduction to quantum mechanics a time-dependent perspective
Tannor, David J
2007-01-01
"Introduction to Quantum Mechanics" covers quantum mechanics from a time-dependent perspective in a unified way from beginning to end. Intended for upper-level undergraduate and graduate courses this text will change the way people think about and teach quantum mechanics in chemistry and physics departments.
The evolution of streams in a time-dependent potential
Buist, Hans J. T.; Helmi, Amina
2015-01-01
We study the evolution of streams in a time-dependent spherical gravitational potential. Our goal is to establish what are the imprints of this time evolution on the properties of streams as well as their observability. To this end, we have performed a suite of test-particle experiments for a host
The Feynman integral for time-dependent anharmonic oscillators
Grothaus, M.; Khandekar, D.C.; da Silva, J.L.; Streit, L.
1997-01-01
We review some basic notions and results of white noise analysis that are used in the construction of the Feynman integrand as a generalized white noise functional. We show that the Feynman integrand for the time-dependent harmonic oscillator in an external potential is a Hida distribution. copyright 1997 American Institute of Physics
Path integral solution for some time-dependent potential
Storchak, S.N.
1989-12-01
The quantum-mechanical problem with a time-dependent potential is solved by the path integral method. The solution is obtained by the application of the previously derived general formula for rheonomic homogeneous point transformation and reparametrization in the path integral. (author). 4 refs
Inhibitory Synaptic Plasticity - Spike timing dependence and putative network function.
Tim P Vogels
2013-07-01
Full Text Available While the plasticity of excitatory synaptic connections in the brain has been widely studied, the plasticity of inhibitory connections is much less understood. Here, we present recent experimental and theoretical □ndings concerning the rules of spike timing-dependent inhibitory plasticity and their putative network function. This is a summary of a workshop at the COSYNE conference 2012.
Asymptotic time dependent neutron transport in multidimensional systems
Nagy, M.E.; Sawan, M.E.; Wassef, W.A.; El-Gueraly, L.A.
1983-01-01
A model which predicts the asymptotic time behavior of the neutron distribution in multi-dimensional systems is presented. The model is based on the kernel factorization method used for stationary neutron transport in a rectangular parallelepiped. The accuracy of diffusion theory in predicting the asymptotic time dependence is assessed. The use of neutron pulse experiments for predicting the diffusion parameters is also investigated
Time-Dependent Natural Convection Couette Flow of Heat ...
Time-Dependent Natural Convection Couette Flow of Heat Generating/Absorbing Fluid between Vertical Parallel Plates Filled With Porous Material. ... The numerical simulation conducted for some saturated liquids reveled that at t ≥ Pr the steady and unsteady state velocities (as well as the temperature of the fluid) ...
Vehicle routing with stochastic time-dependent travel times
Lecluyse, C.; Woensel, van T.; Peremans, H.
2007-01-01
Assigning and scheduling vehicle routes in a stochastic time-dependent environment is a crucial management problem. The assumption that in a real-life environment everything goes according to an a priori determined static schedule is unrealistic. Our methodology builds on earlier work in which the
Coherent states of general time-dependent harmonic oscillator
Abstract. By introducing an invariant operator, we obtain exact wave functions for a general time-dependent quadratic harmonic oscillator. The coherent states, both in x- and p-spaces, are calculated. We confirm that the uncertainty product in coherent state is always larger than Η/2 and is equal to the minimum of the ...
Time-dependent Bragg diffraction and short-pulse reflection by one-dimensional photonic crystals
André, Jean-Michel; Jonnard, Philippe
2015-01-01
The time-dependence of the Bragg diffraction by one-dimensional photonic crystals and its influence on the short pulse reflection are studied in the framework of the coupled-wave theory. The indicial response of the photonic crystal is calculated and it appears that it presents a time-delay effect with a transient time conditioned by the extinction length. A numerical simulation is presented for a Bragg mirror in the x-ray domain and a pulse envelope modelled by a sine-squared shape. The potential consequences of the time-delay effect in time-dependent optics of short-pulses are emphasized. (paper)
Time dependent analysis of Xenon spatial oscillations in small power reactors
Decco, Claudia Cristina Ghirardello
1997-01-01
This work presents time dependent analysis of xenon spatial oscillations studying the influence of the power density distribution, type of reactivity perturbation, power level and core size, using the one-dimensional and three-dimensional analysis with the MID2 and citation codes, respectively. It is concluded that small pressurized water reactors with height smaller than 1.5 m are stable and do not have xenon spatial oscillations. (author)
Examining the time dependence of DAMA's modulation amplitude
Kelso, Chris; Savage, Christopher; Sandick, Pearl; Freese, Katherine; Gondolo, Paolo
2018-03-01
If dark matter is composed of weakly interacting particles, Earth's orbital motion may induce a small annual variation in the rate at which these particles interact in a terrestrial detector. The DAMA collaboration has identified at a 9.3σ confidence level such an annual modulation in their event rate over two detector iterations, DAMA/NaI and DAMA/LIBRA, each with ˜ 7 years of observations. This data is well fit by a constant modulation amplitude for the two iterations of the experiment. We statistically examine the time dependence of the modulation amplitudes, which "by eye" appear to be decreasing with time in certain energy ranges. We perform a chi-squared goodness of fit test of the average modulation amplitudes measured by the two detector iterations which rejects the hypothesis of a consistent modulation amplitude at greater than 80, 96, and 99.6% for the 2-4, 2-5 and 2-6 keVee energy ranges, respectively. We also find that among the 14 annual cycles there are three ≳ 3σ departures from the average in our estimated data in the 5-6 keVee energy range. In addition, we examined several phenomenological models for the time dependence of the modulation amplitude. Using a maximum likelihood test, we find that descriptions of the modulation amplitude as decreasing with time are preferred over a constant modulation amplitude at anywhere between 1σ and 3σ , depending on the phenomenological model for the time dependence and the signal energy range considered. A time dependent modulation amplitude is not expected for a dark matter signal, at least for dark matter halo morphologies consistent with the DAMA signal. New data from DAMA/LIBRA-phase2 will certainly aid in determining whether any apparent time dependence is a real effect or a statistical fluctuation.
Simulating transient dynamics of the time-dependent time fractional Fokker-Planck systems
Kang, Yan-Mei
2016-09-01
For a physically realistic type of time-dependent time fractional Fokker-Planck (FP) equation, derived as the continuous limit of the continuous time random walk with time-modulated Boltzmann jumping weight, a semi-analytic iteration scheme based on the truncated (generalized) Fourier series is presented to simulate the resultant transient dynamics when the external time modulation is a piece-wise constant signal. At first, the iteration scheme is demonstrated with a simple time-dependent time fractional FP equation on finite interval with two absorbing boundaries, and then it is generalized to the more general time-dependent Smoluchowski-type time fractional Fokker-Planck equation. The numerical examples verify the efficiency and accuracy of the iteration method, and some novel dynamical phenomena including polarized motion orientations and periodic response death are discussed.
Time-dependent anisotropic external sources in transient 3-D transport code TORT-TD
Seubert, A.; Pautz, A.; Becker, M.; Dagan, R.
2009-01-01
This paper describes the implementation of a time-dependent distributed external source in TORT-TD by explicitly considering the external source in the ''fixed-source'' term of the implicitly time-discretised 3-D discrete ordinates transport equation. Anisotropy of the external source is represented by a spherical harmonics series expansion similar to the angular fluxes. The YALINA-Thermal subcritical assembly serves as a test case. The configuration with 280 fuel rods has been analysed with TORT-TD using cross sections in 18 energy groups and P1 scattering order generated by the KAPROS code system. Good agreement is achieved concerning the multiplication factor. The response of the system to an artificial time-dependent source consisting of two square-wave pulses demonstrates the time-dependent external source capability of TORT-TD. The result is physically plausible as judged from validation calculations. (orig.)
The Time-Dependent Chemistry of Cometary Debris in the Solar Corona
Pesnell, W. D.; Bryans, P.
2015-01-01
Recent improvements in solar observations have greatly progressed the study of sungrazing comets. They can now be imaged along the entirety of their perihelion passage through the solar atmosphere, revealing details of their composition and structure not measurable through previous observations in the less volatile region of the orbit further from the solar surface. Such comets are also unique probes of the solar atmosphere. The debris deposited by sungrazers is rapidly ionized and subsequently influenced by the ambient magnetic field. Measuring the spectral signature of the deposited material highlights the topology of the magnetic field and can reveal plasma parameters such as the electron temperature and density. Recovering these variables from the observable data requires a model of the interaction of the cometary species with the atmosphere through which they pass. The present paper offers such a model by considering the time-dependent chemistry of sublimated cometary species as they interact with the solar radiation field and coronal plasma. We expand on a previous simplified model by considering the fully time-dependent solutions of the emitting species' densities. To compare with observations, we consider a spherically symmetric expansion of the sublimated material into the corona and convert the time-dependent ion densities to radial profiles. Using emissivities from the CHIANTI database and plasma parameters derived from a magnetohydrodynamic simulation leads to a spatially dependent emission spectrum that can be directly compared with observations. We find our simulated spectra to be consistent with observation.
Response of cactus pear genotypes to different crop densities
Lucas Aroaldo Dantas Cavalcante
2014-09-01
Full Text Available Considering the importance of cactus pear as an alimentary alternative for the herd of cattle of the Brazilian semiarid region and the effect of crop spacing among plants, this study aimed to evaluate the morphometry, yield and chemical-bromatological composition of cactus pear genotypes, under different cropping densities. The experimental design was completely randomized blocks, in a 3x4 factorial scheme. Treatments consisted of a combination of three cactus pear genotypes (Gigante, Redonda and Miúda and four cropping densities (10,000 plants ha-1; 20,000 plants ha-1; 40,000 plants ha-1; and 80,000 plants ha-1, with three replications. The cactus pear genotypes reacted differently, regarding morphometry, yield and chemical-bromatological composition, and, regardless of the species, the denser planting increased yield (tons ha-1. The Miúda palm presented the highest dry matter yield and consequently the greater accumulation of total digestible nutrients, raw protein and water per hectare, as well as the highest in vitro dry matter digestibility.
Time-dependent image potential at a metal surface
Alducin, M.; Diez Muino, R.; Juaristi, J.I.
2003-01-01
Transient effects in the image potential induced by a point charge suddenly created in front of a metal surface are studied. The time evolution of the image potential is calculated using linear response theory. Two different time scales are defined: (i) the time required for the creation of the image potential and (ii) the time it takes to converge to its stationary value. Their dependence on the distance of the charge to the surface is discussed. The effect of the electron gas damping is also analyzed. For a typical metallic density, the order of magnitude of the creation time is 0.1 fs, whereas for a charge created close to the surface the convergence time is around 1-2 fs
Adiabatic theorem for the time-dependent wave operator
Viennot, David; Jolicard, Georges; Killingbeck, John P.; Perrin, Marie-Yvonne
2005-01-01
The application of time-dependent wave operator theory to the development of a quantum adiabatic perturbation theory is treated both theoretically and numerically, with emphasis on the description of field-matter interactions which involve short laser pulses. It is first shown that the adiabatic limit of the time-dependent wave operator corresponds to a succession of instantaneous static Bloch wave operators. Wave operator theory is then shown to be compatible with the two-time Floquet theory of light-matter interaction, thus allowing the application of Floquet theory to cases which require the use of a degenerate active space. A numerical study of some problems shows that the perturbation strength associated with nonadiabatic processes can be reduced by using multidimensional active spaces and illustrates the capacity of the wave operator approach to produce a quasiadiabatic treatment of a nominally nonadiabatic Floquet dynamical system
Nonlinear time-dependent simulation of helix traveling wave tubes
Peng Wei-Feng; Yang Zhong-Hai; Hu Yu-Lu; Li Jian-Qing; Lu Qi-Ru; Li Bin
2011-01-01
A one-dimensional nonlinear time-dependent theory for helix traveling wave tubes is studied. A generalized electromagnetic field is applied to the expression of the radio frequency field. To simulate the variations of the high frequency structure, such as the pitch taper and the effect of harmonics, the spatial average over a wavelength is substituted by a time average over a wave period in the equation of the radio frequency field. Under this assumption, the space charge field of the electron beam can be treated by a space charge wave model along with the space charge coefficient. The effects of the radio frequency and the space charge fields on the electrons are presented by the equations of the electron energy and the electron phase. The time-dependent simulation is compared with the frequency-domain simulation for a helix TWT, which validates the availability of this theory. (interdisciplinary physics and related areas of science and technology)
Considerations on assessment of different time depending models adequacy
Constantinescu, C.
2015-01-01
The operating period of nuclear power plants can be prolonged if it can be shown that their safety has remained on a high level, and for this, it is necessary to estimate how the aged systems, structures and components (SSCs) influence the NPP reliability and safety. To emphasize the ageing aspects the case study presented in this paper will assess different time depending models for rate of occurrence of failures with the goal to obtain the best fitting model. A sensitivity analysis for the impact of burn-in failures was performed to improve the result of the goodness of fit test. Based on the analysis results, a conclusion about the existence or the absence of an ageing trend could be developed. A sensitivity analysis regarding of the reliability parameters was performed, and the results were used to observe the impact over the time-dependent rate of occurrence of failures. (authors)
Non-Perturbative Formulation of Time-Dependent String Solutions
Alexandre, J; Mavromatos, Nikolaos E; Alexandre, Jean; Ellis, John; Mavromatos, Nikolaos E.
2006-01-01
We formulate here a new world-sheet renormalization-group technique for the bosonic string, which is non-perturbative in the Regge slope alpha' and based on a functional method for controlling the quantum fluctuations, whose magnitudes are scaled by the value of alpha'. Using this technique we exhibit, in addition to the well-known linear-dilaton cosmology, a new, non-perturbative time-dependent background solution. Using the reparametrization invariance of the string S-matrix, we demonstrate that this solution is conformally invariant to alpha', and we give a heuristic inductive argument that conformal invariance can be maintained to all orders in alpha'. This new time-dependent string solution may be applicable to primordial cosmology or to the exit from linear-dilaton cosmology at large times.
Induced voltage due to time-dependent magnetisation textures
Kudtarkar, Santosh Kumar; Dhadwal, Renu
2010-01-01
We determine the induced voltage generated by spatial and temporal magnetisation textures (inhomogeneities) in metallic ferromagnets due to the spin diffusion of non-equilibrium electrons. Using time dependent semi-classical theory as formulated in Zhang and Li and the drift-diffusion model of transport it is shown that the voltage generated depends critically on the difference in the diffusion constants of up and down spins. Including spin relaxation results in a crucial contribution to the induced voltage. We also show that the presence of magnetisation textures results in the modification of the conductivity of the system. As an illustration, we calculate the voltage generated due to a time dependent field driven helimagnet by solving the Landau-Lifshitz equation with Gilbert damping and explicitly calculate the dependence on the relaxation and damping parameters.
Time-dependent nonlinear cosmic ray shocks confirming abstract
Dorfi, E.A.
1985-01-01
Numerical studies of time dependent cosmic ray shock structures in planar geometry are interesting because analytical time-independent solutions are available which include the non-linear reactions on the plasma flow. A feature of these time asymptotic solutions is that for higher Mach numbers (M approximately 5) and for a low cosmic ray upstream pressure the solution is not uniquely determined by the usual conservation laws of mass, momentum and energy. These numerical solutions clearly indicate that much work needs to be done before we understand shock acceleration as a time dependent process. The slowness of the process is possibly due to the fact that there is a diffusive flux into the downstream region in addition to the usual advective losses. Analytic investigations of this phenomenon are required
The Time-Dependent Structure of the Electron Reconnection Layer
Hesse, Michael; Zenitani, Seiji; Kuznetsova, Masha; Klimas, Alex
2009-01-01
Collisionless magnetic reconnection is often associated with time-dependent behavior. Specifically, current layers in the diffusion region can become unstable to tearing-type instabilities on one hand, or to instabilities with current-aligned wave vectors on the other. In the former case, the growth of tearing instabilities typically leads to the production of magnetic islands, which potentially provide feedback on the reconnection process itself, as well as on the rate of reconnection. The second class of instabilities tend to modulate the current layer along the direction of the current flow, for instance generating kink-type perturbations, or smaller-scale turbulence with the potential to broaden the current layer. All of these processes contribute to rendering magnetic reconnection time-dependent. In this presentation, we will provide a summary of these effects, and a discussion of how much they contribute to the overall magnetic reconnection rate.
Time-dependent coupled harmonic oscillators: classical and quantum solutions
Macedo, D.X.; Guedes, I.
2014-01-01
In this work we present the classical and quantum solutions for an arbitrary system of time-dependent coupled harmonic oscillators, where the masses (m), frequencies (ω) and coupling parameter (k) are functions of time. To obtain the classical solutions, we use a coordinate and momentum transformations along with a canonical transformation to write the original Hamiltonian as the sum of two Hamiltonians of uncoupled harmonic oscillators with modified time-dependent frequencies and unitary masses. To obtain the exact quantum solutions we use a unitary transformation and the Lewis and Riesenfeld (LR) invariant method. The exact wave functions are obtained by solving the respective Milne–Pinney (MP) equation for each system. We obtain the solutions for the system with m 1 = m 2 = m 0 e γt , ω 1 = ω 01 e -γt/2 , ω 2 = ω 02 e -γt/2 and k = k 0 . (author)
Time dependent non-extinction probability for prompt critical systems
Gregson, M. W.; Prinja, A. K.
2009-01-01
The time dependent non-extinction probability equation is presented for slab geometry. Numerical solutions are provided for a nested inner/outer iteration routine where the fission terms (both linear and non-linear) are updated and then held fixed over the inner scattering iteration. Time dependent results are presented highlighting the importance of the injection position and angle. The iteration behavior is also described as the steady state probability of initiation is approached for both small and large time steps. Theoretical analysis of the nested iteration scheme is shown and highlights poor numerical convergence for marginally prompt critical systems. An acceleration scheme for the outer iterations is presented to improve convergence of such systems. Theoretical analysis of the acceleration scheme is also provided and the associated decrease in computational run time addressed. (authors)
Time-dependent delayed signatures from energetic photon interrogations
Norman, Daren R.; Jones, James L.; Blackburn, Brandon W.; Haskell, Kevin J.; Johnson, James T.; Watson, Scott M.; Hunt, Alan W.; Spaulding, Randy; Harmon, Frank
2007-01-01
Pulsed photonuclear interrogation environments generated by 8-24 MeV electron linac are rich with time-dependent, material-specific, radiation signatures. Nitrogen-based explosives and nuclear materials can be detected by exploiting these signatures in different delayed-time regions. Numerical and experimental results presented in this paper show the unique time and energy dependence of these signatures. It is shown that appropriate delayed-time windows are essential to acquire material-specific signatures in pulsed photonuclear assessment environments. These developments demonstrate that pulsed, high-energy, photon-inspection environments can be exploited for time-dependent, material-specific signatures through the proper operation of specialized detectors and detection methods
Time-dependent phase error correction using digital waveform synthesis
Doerry, Armin W.; Buskirk, Stephen
2017-10-10
The various technologies presented herein relate to correcting a time-dependent phase error generated as part of the formation of a radar waveform. A waveform can be pre-distorted to facilitate correction of an error induced into the waveform by a downstream operation/component in a radar system. For example, amplifier power droop effect can engender a time-dependent phase error in a waveform as part of a radar signal generating operation. The error can be quantified and an according complimentary distortion can be applied to the waveform to facilitate negation of the error during the subsequent processing of the waveform. A time domain correction can be applied by a phase error correction look up table incorporated into a waveform phase generator.
Exact wavefunctions for a time-dependent Coulomb potential
Menouar, S; Maamache, M; Saadi, Y; Choi, J R
2008-01-01
The one-dimensional Schroedinger equation associated with a time-dependent Coulomb potential is studied. The invariant operator method (Lewis and Riesenfeld) and unitary transformation approach are employed to derive quantum solutions of the system. We obtain an ordinary second-order differential equation whose analytical exact solution has been unknown. It is confirmed that the form of this equation is similar to the radial Schroedinger equation for the hydrogen atom in a (arbitrary) strong magnetic field. The qualitative properties for the eigenstates spectrum are described separately for the different values of the parameter ω 0 appearing in the x 2 term, x being the position, i.e., ω 0 > 0, ω 0 0 = 0. For the ω 0 = 0 case, the eigenvalue equation of invariant operator reduces to a solvable form and, consequently, we have provided exact eigenstates of the time-dependent Hamiltonian system
Spectral methods for time dependent partial differential equations
Gottlieb, D.; Turkel, E.
1983-01-01
The theory of spectral methods for time dependent partial differential equations is reviewed. When the domain is periodic Fourier methods are presented while for nonperiodic problems both Chebyshev and Legendre methods are discussed. The theory is presented for both hyperbolic and parabolic systems using both Galerkin and collocation procedures. While most of the review considers problems with constant coefficients the extension to nonlinear problems is also discussed. Some results for problems with shocks are presented.
Time-dependent crack growth and fracture in concrete
Zhou Fan Ping.
1992-02-01
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
Time-dependent histamine release from stored human blood products
Nielsen, Hans Jørgen; Edvardsen, L; Vangsgaard, K
1996-01-01
.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...
Distributed Scheduling in Time Dependent Environments: Algorithms and Analysis
Shmuel, Ori; Cohen, Asaf; Gurewitz, Omer
2017-01-01
Consider the problem of a multiple access channel in a time dependent environment with a large number of users. In such a system, mostly due to practical constraints (e.g., decoding complexity), not all users can be scheduled together, and usually only one user may transmit at any given time. Assuming a distributed, opportunistic scheduling algorithm, we analyse the system's properties, such as delay, QoS and capacity scaling laws. Specifically, we start with analyzing the performance while \\...
Relating Time-Dependent Acceleration and Height Using an Elevator
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…
Time dependence of the pH of rain
John A. Kadlecek; Volkar A. Mohnen
1976-01-01
Standard procedures for determining the pH of rain samples usually involve substantial delays from the time of rainfall to the time of analysis. This assumes that no change in pH occurs during the storage period. We have found that this is not always true. We have determined that individual rain water samples possess a time dependent pH which can be correlated with the...
Analysis of multimedian problems on time dependent networks
Salman, F Sibel
1994-01-01
Ankara : The Department of Industrial Engineering and the Institute of Enginering and Science of Bilkent Univ., 1994. Thesis (Master's) -- Bilkent University, 1994. Includes bibliographical references leaves 81-85. Time dependency arises in transportation and computer-communication networks due to factors such as time varying demand, traffic intensity, and road conditions. This necessitates a locational decision to be based on an analysis involving a time horizon. In this st...
Time-dependent effects of cardiovascular exercise on memory
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....
Time dependent temperature distribution in pulsed Ti:sapphire lasers
Buoncristiani, A. Martin; Byvik, Charles E.; Farrukh, Usamah O.
1988-01-01
An expression is derived for the time dependent temperature distribution in a finite solid state laser rod for an end-pumped beam of arbitrary shape. The specific case of end pumping by circular (constant) or Gaussian beam is described. The temperature profile for a single pump pulse and for repetitive pulse operation is discussed. The particular case of the temperature distribution in a pulsed titanium:sapphire rod is considered.
Time-dependent diffusive acceleration of test particles at shocks
Drury, L.O' C. (Dublin Inst. for Advanced Studies (Ireland))
1991-07-15
The acceleration of test particles at a steady plane non-relativistic shock is considered. Analytic expressions are found for the mean and the variance of the acceleration time distribution in the case where the diffusion coefficient has an arbitrary dependence on position and momentum. These expressions are used as the basis for an approximation scheme which is shown, by comparison with numerical solutions, to give an excellent representation of the time-dependent spectrum. (author).
Time-dependent diffusive acceleration of test particles at shocks
Drury, L.O'C.
1991-01-01
The acceleration of test particles at a steady plane non-relativistic shock is considered. Analytic expressions are found for the mean and the variance of the acceleration time distribution in the case where the diffusion coefficient has an arbitrary dependence on position and momentum. These expressions are used as the basis for an approximation scheme which is shown, by comparison with numerical solutions, to give an excellent representation of the time-dependent spectrum. (author)
Stochastic Landau equation with time-dependent drift
Swift, J.B.; Hohenberg, P.C.; Ahlers, G.
1991-01-01
The stochastic differential equation τ 0 ∂ tA =ε(t)A-g 3 A 3 +bar f(t), where bar f(t) is Gaussian white noise, is studied for arbitrary time dependence of ε(t). In particular, cases are considered where ε(t) goes through the bifurcation of the deterministic system, which occurs at ε=0. In the limit of weak noise an approximate analytic expression generalizing earlier work of Suzuki [Phys. Lett. A 67, 339 (1978); Prog. Theor. Phys. (Kyoto) Suppl. 64, 402 (1978)] is obtained for the time-dependent distribution function P(A,t). The results compare favorably with a numerical simulation of the stochastic equation for the case of a linear ramp (both increasing and decreasing) and for a periodic time dependence of ε(t). The procedure can be generalized to an arbitrary deterministic part ∂ tA =D(A,t)+bar f(t), but the deterministic equation may then have to be solved numerically
Algebraic time-dependent variational approach to dynamical calculations
Shi, S.; Rabitz, H.
1988-01-01
A set of time-dependent basis states is obtained with a group of unitary transformations generated by a Lie algebra. Applying the time-dependent variational principle to the trial function subspace constructed from the linear combination of the time-dependent basis states gives rise to a set of ''classical'' equations of motion for the group parameters and the expansion coefficients from which the time evolution of the system state can be determined. The formulation is developed for a general Lie algebra as well as for the commonly encountered algebra containing homogeneous polynominal products of the coordinate Q and momentum P operators (or equivalently the boson creation a/sup dagger/ and annihilation a operators) of order 0, 1, and 2. Explicit expressions for the transition amplitudes are derived by virtue of the cannonical transformation properties of the unitary transformation. The applicability of the present formalism in a variety of problems is implied by two illustrative examples: (a) a parametric amplifier; (b) the collinear collision of an atom with a Morse oscillator
General time-dependent formulation of quantum scattering theory
Althorpe, Stuart C.
2004-01-01
We derive and explain the key ideas behind a time-dependent formulation of quantum scattering theory, applicable generally to systems with a finite-range scattering potential. The scattering is initiated and probed by plane wave packets, which are localized just outside the range of the potential. The asymptotic limits of conventional scattering theory (initiation in the remote past; detection in the remote future) are not taken. Instead, the differential cross section (DCS) is obtained by projecting the scattered wave packet onto the probe plane wave packets. The projection also yields a time-dependent version of the DCS. Cuts through the wave packet, just as it exits the scattering potential, yield time-dependent and time-independent angular distributions that give a close-up picture of the scattering which complements the DCS. We have previously applied the theory to interpret experimental cross sections of chemical reactions [e.g., S. C. Althorpe, F. Fernandez-Alonso, B. D. Bean, J. D. Ayers, A. E. Pomerantz, R. N. Zare, and E. Wrede, Nature (London) 416, 67 (2002)]. This paper gives the derivation of the theory, and explains its relation to conventional scattering theory. For clarity, the derivation is restricted to spherical-particle scattering, though it may readily be extended to general multichannel systems. We illustrate the theory using a simple application to hard-sphere scattering
Neutrino flavor instabilities in a time-dependent supernova model
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.
Neutrino flavor instabilities in a time-dependent supernova model
Abbar, Sajad; Duan, Huaiyu, E-mail: duan@unm.edu
2015-12-17
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.
Time-dependent fatigue--phenomenology and life prediction
Coffin, L.F.
1979-01-01
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
Time-Dependent-Asymmetric-Linear-Parsimonious Ancestral State Reconstruction.
Didier, Gilles
2017-10-01
The time-dependent-asymmetric-linear parsimony is an ancestral state reconstruction method which extends the standard linear parsimony (a.k.a. Wagner parsimony) approach by taking into account both branch lengths and asymmetric evolutionary costs for reconstructing quantitative characters (asymmetric costs amount to assuming an evolutionary trend toward the direction with the lowest cost). A formal study of the influence of the asymmetry parameter shows that the time-dependent-asymmetric-linear parsimony infers states which are all taken among the known states, except for some degenerate cases corresponding to special values of the asymmetry parameter. This remarkable property holds in particular for the Wagner parsimony. This study leads to a polynomial algorithm which determines, and provides a compact representation of, the parametric reconstruction of a phylogenetic tree, that is for all the unknown nodes, the set of all the possible reconstructed states associated with the asymmetry parameters leading to them. The time-dependent-asymmetric-linear parsimony is finally illustrated with the parametric reconstruction of the body size of cetaceans.
Simulating transient dynamics of the time-dependent time fractional Fokker–Planck systems
Kang, Yan-Mei, E-mail: ymkang@mail.xjtu.edu.cn
2016-09-16
For a physically realistic type of time-dependent time fractional Fokker–Planck (FP) equation, derived as the continuous limit of the continuous time random walk with time-modulated Boltzmann jumping weight, a semi-analytic iteration scheme based on the truncated (generalized) Fourier series is presented to simulate the resultant transient dynamics when the external time modulation is a piece-wise constant signal. At first, the iteration scheme is demonstrated with a simple time-dependent time fractional FP equation on finite interval with two absorbing boundaries, and then it is generalized to the more general time-dependent Smoluchowski-type time fractional Fokker–Planck equation. The numerical examples verify the efficiency and accuracy of the iteration method, and some novel dynamical phenomena including polarized motion orientations and periodic response death are discussed. - Highlights: • An iteration method is proposed for the transient dynamics of time-dependent time fractional Fokker–Planck equations. • The method is based on Fourier Series solution and the multi-step transition probability formula. • With the time-modulated subdiffusion on finite interval as example, the polarized motion orientation is disclosed. • With the time-modulated subdiffusion within a confined potential as example, the death of dynamic response is observed.
Simulating transient dynamics of the time-dependent time fractional Fokker–Planck systems
Kang, Yan-Mei
2016-01-01
For a physically realistic type of time-dependent time fractional Fokker–Planck (FP) equation, derived as the continuous limit of the continuous time random walk with time-modulated Boltzmann jumping weight, a semi-analytic iteration scheme based on the truncated (generalized) Fourier series is presented to simulate the resultant transient dynamics when the external time modulation is a piece-wise constant signal. At first, the iteration scheme is demonstrated with a simple time-dependent time fractional FP equation on finite interval with two absorbing boundaries, and then it is generalized to the more general time-dependent Smoluchowski-type time fractional Fokker–Planck equation. The numerical examples verify the efficiency and accuracy of the iteration method, and some novel dynamical phenomena including polarized motion orientations and periodic response death are discussed. - Highlights: • An iteration method is proposed for the transient dynamics of time-dependent time fractional Fokker–Planck equations. • The method is based on Fourier Series solution and the multi-step transition probability formula. • With the time-modulated subdiffusion on finite interval as example, the polarized motion orientation is disclosed. • With the time-modulated subdiffusion within a confined potential as example, the death of dynamic response is observed.
Progress Report on Alloy 617 Time Dependent Allowables
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
Measurement of the Time Dependence of Neutron Slowing-Down and Therma in Heavy Water
Moeller, E
1966-03-15
The behaviour of neutrons during their slowing-down and thermalization in heavy water has been followed on the time scale by measurements of the time-dependent rate of reaction between the flux and the three spectrum indicators indium, cadmium and gadolinium. The space dependence of the reaction rate curves has also been studied. The time-dependent density at 1.46 eV is well reproduced by a function, given by von Dardel, and a time for the maximum density of 7.1 {+-} 0.3 {mu}s has been obtained for this energy in deuterium gas in agreement with the theoretical value of 7.2 {mu}s. The spatial variation of this time is in accord with the calculations by Claesson. The slowing- down time to 0.2 eV has been found to be 16.3 {+-}2.4 {mu}s. The approach to the equilibrium spectrum takes place with a time constant of 33 {+-}4 {mu}s, and the equilibrium has been established after about 200 {mu}s. Comparison of the measured curves for cadmium and gadolinium with multigroup calculations of the time-dependent flux and reaction rate show the superiority of the scattering models for heavy water of Butler and of Brown and St. John over the mass 2 gas model. The experiment has been supplemented with Monte Carlo calculations of the slowing down time.
Measurement of the Time Dependence of Neutron Slowing-Down and Therma in Heavy Water
Moeller, E.
1966-03-01
The behaviour of neutrons during their slowing-down and thermalization in heavy water has been followed on the time scale by measurements of the time-dependent rate of reaction between the flux and the three spectrum indicators indium, cadmium and gadolinium. The space dependence of the reaction rate curves has also been studied. The time-dependent density at 1.46 eV is well reproduced by a function, given by von Dardel, and a time for the maximum density of 7.1 ± 0.3 μs has been obtained for this energy in deuterium gas in agreement with the theoretical value of 7.2 μs. The spatial variation of this time is in accord with the calculations by Claesson. The slowing- down time to 0.2 eV has been found to be 16.3 ±2.4 μs. The approach to the equilibrium spectrum takes place with a time constant of 33 ±4 μs, and the equilibrium has been established after about 200 μs. Comparison of the measured curves for cadmium and gadolinium with multigroup calculations of the time-dependent flux and reaction rate show the superiority of the scattering models for heavy water of Butler and of Brown and St. John over the mass 2 gas model. The experiment has been supplemented with Monte Carlo calculations of the slowing down time
Impulsive response of nonuniform density liquid in a laterally excited tank
Tang, Y.; Chang, Y.W.
1994-04-01
A study on the impulsive component of the dynamic response of a liquid of nonuniform density in a tank undergoing lateral base excitations is presented. The system considered is a circular cylindrical tank containing an incompressible and inviscid liquid whose density increases with the liquid depth. The density distribution along the depth can be of any arbitrary continuous or discontinuous function. In the analysis, the liquid field is divided into n layers. The thickness of the liquid layers can be different, but the density of each liquid layer is considered to be uniform and is equal to the value of the original liquid density at the mid-height of that layer. The problem is solved by the eigenfunction expansion in conjunction with the transfer matrix technique. The effect of the nonuniform liquid density on the impulsive component of the dynamic response is illustrated in a numerical example in which the linear and cosine distributions of the liquid density are assumed. The response quantities examined include the impulsive pressure, base shear and moments. The results are presented in tabular and graphical forms. It is found that the impulsive pressure distribution along the tank wall is not sensitive to the detailed distribution function of the density, and the base shear and moments for the nonuniform liquid can be estimated by assuming an equivalent uniform liquid density that preserves the total liquid weight. The effect of tank flexibility is assessed by a simple approach in which the response quantities for flexible tanks are evaluated by simplified equations
Rotating Hele-Shaw cell with a time-dependent angular velocity
Anjos, Pedro H. A.; Alvarez, Victor M. M.; Dias, Eduardo O.; Miranda, José A.
2017-12-01
Despite the large number of existing studies of viscous flows in rotating Hele-Shaw cells, most investigations analyze rotational motion with a constant angular velocity, under vanishing Reynolds number conditions in which inertial effects can be neglected. In this work, we examine the linear and weakly nonlinear dynamics of the interface between two immiscible fluids in a rotating Hele-Shaw cell, considering the action of a time-dependent angular velocity, and taking into account the contribution of inertia. By using a generalized Darcy's law, we derive a second-order mode-coupling equation which describes the time evolution of the interfacial perturbation amplitudes. For arbitrary values of viscosity and density ratios, and for a range of values of a rotational Reynolds number, we investigate how the time-dependent angular velocity and inertia affect the important finger competition events that traditionally arise in rotating Hele-Shaw flows.
Response functions of cold neutron matter: density, spin and current fluctuations
Keller, Jochen; Sedrakian, Armen [Institut fuer Theoretische Physik, Goethe-Universitaet, Frankfurt am Main (Germany)
2014-07-01
We study the response of a single-component pair-correlated baryonic Fermi-liquid to density, spin, and their current perturbations. A complete set of response functions is calculated in the low-temperature regime. We derive the spectral functions of collective excitations associated with the density, density-current, spin, and spin-current perturbations. The dispersion relations of density and spin fluctuations are determined and it is shown that the density fluctuations lead to exciton-like undamped bound states, whereas the spin excitations correspond to diffusive modes above the pair-breaking threshold. The contribution of the collective pair-breaking modes to the specific heat of neutron matter at subnuclear densities is computed and is shown to be comparable to that of the degenerate electron gas at not too low temperatures.
Judson, R.S.; McGarrah, D.B.; Sharafeddin, O.A.; Kouri, D.J.; Hoffman, D.K.
1991-01-01
We compare three time-dependent wave packet methods for performing elastic scattering calculations from screened Coulomb potentials. The three methods are the time-dependent amplitude density method (TDADM), what we term a Cayley-transform method (CTM), and the Chebyshev propagation method of Tal-Ezer and Kosloff. Both the TDADM and the CTM are based on a time-dependent integral equation for the wave function. In the first, we propagate the time-dependent amplitude density, |ζ(t)right-angle=U|ψ(t)right-angle, where U is the interaction potential and |ψ(t)right-angle is the usual time-dependent wave function. In the other two, the wave function is propagated. As a numerical example, we calculate phase shifts and cross sections using a screened Coulomb, Yukawa type potential over the range 200--1000 eV. One of the major advantages of time-dependent methods such as these is that we get scattering information over this entire range of energies from one propagation. We find that in most cases, all three methods yield comparable accuracy and are about equally efficient computationally. However for l=0, where the Coulomb well is not screened by the centrifugal potential, the TDADM requires smaller grid spacings to maintain accuracy
Characterizing time-dependent mechanics in metallic MEMS
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
Time-Dependent Neutron and Photon Dose-Field Analysis
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.
Time Dependent Hartree Fock Equation: Gateway to Nonequilibrium Plasmas
Dufty, James W.
2007-01-01
This is the Final Technical Report for DE-FG02-2ER54677 award 'Time Dependent Hartree Fock Equation - Gateway to Nonequilibrium Plasmas'. Research has focused on the nonequilibrium dynamics of electrons in the presence of ions, both via basic quantum theory and via semi-classical molecular dynamics (MD) simulation. In addition, fundamental notions of dissipative dynamics have been explored for models of grains and dust, and for scalar fields (temperature) in turbulent edge plasmas. The specific topics addressed were Quantum Kinetic Theory for Metallic Clusters, Semi-classical MD Simulation of Plasmas , and Effects of Dissipative Dynamics.
Noether symmetries and integrability in time-dependent Hamiltonian mechanics
Jovanović Božidar
2016-01-01
Full Text Available We consider Noether symmetries within Hamiltonian setting as transformations that preserve Poincaré-Cartan form, i.e., as symmetries of characteristic line bundles of nondegenerate 1-forms. In the case when the Poincaré-Cartan form is contact, the explicit expression for the symmetries in the inverse Noether theorem is given. As examples, we consider natural mechanical systems, in particular the Kepler problem. Finally, we prove a variant of the theorem on complete (non-commutative integrability in terms of Noether symmetries of time-dependent Hamiltonian systems.
Time-dependent asymmetries in Bs decays at LHCb
Blouw, Johan
2007-01-01
The LHCb experiment will search for New Physics in Bs mixing. The Bs mixing phase will be extracted from the measurement of the time-dependent CP asymmetry in exclusive Bs decays governed by the $b \\to c\\bar{c}s$ quark level transition. Large New Physics effects can be discovered or excluded with the data collected during the very first physics run of LHC. Based on Monte Carlo simulations of the LHCb detector, the expected sensitivity with 2 fb$^{-1}$ on the CP-violation parameter $\\phi_s$, is $\\sigma(\\phi_s)$ = 0.022.
Signal restoration for NMR imaging using time-dependent gradients
Frahm, J.; Haenicke, W.
1984-01-01
NMR imaging experiments that employ linear but time-dependent gradients for encoding spatial information in the time-domain signals result in distorted images when treated with conventional image reconstruction techniques. It is shown here that the phase and amplitude distortions can be entirely removed if the timeshape of the gradient is known. The method proposed is of great theoretical and experimental simplicity. It consists of a retransformation of the measured time-domain signal and corresponds to synchronisation of the signal sampling with the time-development of the gradient field strength. The procedure complements other treatments of periodically oscillating gradients in NMR imaging. (author)
Frictional Heating with Time-Dependent Specific Power of Friction
Topczewska Katarzyna
2017-06-01
Full Text Available In this paper analytical solutions of the thermal problems of friction were received. The appropriate boundary-value problems of heat conduction were formulated and solved for a homogeneous semi–space (a brake disc heated on its free surface by frictional heat fluxes with different and time-dependent intensities. Solutions were obtained in dimensionless form using Duhamel's theorem. Based on received solutions, evolution and spatial distribution of the dimensionless temperature were analyzed using numerical methods. The numerical results allowed to determine influence of the time distribution of friction power on the spatio-temporal temperature distribution in brake disc.
Time-dependent coolant velocity measurements in an operating BWR
Luebbesmeyer, D.; Crowe, R.D.
1980-01-01
A method to measure time-dependent fluid velocities in BWR-bundle elements by noise analysis of the incore-neutron-detector signals is shown. Two application examples of the new method are given. The time behaviour of the fluid velocity in the bundle element during a scheduled power excursion of the plant. The change of power was performed by changing the coolant flow through the core The apparent change of the fluid velocity due to thermal elongation of the helix-drive of the TIP-system. A simplified mathematical model was derived for this elongation to use as a reference to check the validity of the new method. (author)
Optimal moving grids for time-dependent partial differential equations
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.
Scattering theory for explicitely time-dependent interactions
Perusch, M.
1982-01-01
Multiple ionization of hydrogen atoms has got increased attention in recent years in connection with high-power lasers. Due to the strong external electromagnetic fields, perturbation theory is no longer valid. The expression for the multiple ionization probability contains the projections of the time-dependent Hamilton operators and the Moeller operators. The main point of the present work is a proof of existence and completeness of the Moeller operators. The proof of existence and completeness is given. The final chapter contains a physical interpretation and discussion of the multiple ionization probability. (G.Q.)
Shapes and dynamics from the time-dependent mean field
Stevenson, P.D.; Goddard, P.M.; 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
MINARET: Towards a time-dependent neutron transport parallel solver
Baudron, A.M.; Lautard, J.J.; Maday, Y.; Mula, O.
2013-01-01
We present the newly developed time-dependent 3D multigroup discrete ordinates neutron transport solver that has recently been implemented in the MINARET code. The solver is the support for a study about computing acceleration techniques that involve parallel architectures. In this work, we will focus on the parallelization of two of the variables involved in our equation: the angular directions and the time. This last variable has been parallelized by a (time) domain decomposition method called the para-real in time algorithm. (authors)
On particle creation by a time-dependent scalar field
Dolgov, A.D.; Kirilova, D.P.
1989-01-01
The probability of particles creation by a homogeneous scalar field Χ (t) is calculated. Explicit analytical expressions are obtained in two limiting cases in the quasiclassical approximation and in the framework of perturbation theory. In the case when the mass of the created particles is defined by the time-dependent field Χ (t) according to the expression g Χ (t) Ψ-barΨ, where Χ (t) =Χ 0 cos (ωt), it is shown that the creation probability is suppresed not exponentially, but as ω 1/2 . Some cosmological consequences of the results are discussed. 13 refs
Time-Dependent Mean-Field Games with Logarithmic Nonlinearities
Gomes, Diogo A.; Pimentel, Edgard
2015-01-01
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.
Evaluation of design safety factors for time-dependent buckling
Stone, C.M.; Nickell, R.E.
1977-02-01
The ASME Boiler and Pressure Vessel Code rules concerning time-dependent (creep) buckling for Class 1 nuclear components have recently been changed. Previous requirements for a factor of ten on service life have been replaced with a factor of safety of 1.5 on loading for load-controlled buckling. This report examines the supposed equivalence of the two rules from the standpoint of materials behavior--specifically, the secondary creep strain rate exponent. The comparison is made using results obtained numerically for an axially-loaded, cylindrical shell with varying secondary creep exponents. A computationally efficient scheme for analyzing creep buckling problems is also presented
Fitting a function to time-dependent ensemble averaged data
Fogelmark, Karl; Lomholt, Michael A.; Irbäck, Anders
2018-01-01
Time-dependent ensemble averages, i.e., trajectory-based averages of some observable, are of importance in many fields of science. A crucial objective when interpreting such data is to fit these averages (for instance, squared displacements) with a function and extract parameters (such as diffusion...... method, weighted least squares including correlation in error estimation (WLS-ICE), to particle tracking data. The WLS-ICE method is applicable to arbitrary fit functions, and we provide a publically available WLS-ICE software....
Time-Dependent Mean-Field Games with Logarithmic Nonlinearities
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.
Time-dependent Kohn-Sham approach to quantum electrodynamics
Ruggenthaler, M.; Mackenroth, F.; Bauer, D.
2011-01-01
We prove a generalization of the van Leeuwen theorem toward quantum electrodynamics, providing the formal foundations of a time-dependent Kohn-Sham construction for coupled quantized matter and electromagnetic fields. We circumvent the symmetry-causality problems associated with the action-functional approach to Kohn-Sham systems. We show that the effective external four-potential and four-current of the Kohn-Sham system are uniquely defined and that the effective four-current takes a very simple form. Further we rederive the Runge-Gross theorem for quantum electrodynamics.
The time-dependent prize-collecting arc routing problem
Black, Dan; Eglese, Richard; Wøhlk, Sanne
2013-01-01
with the time of day. Two metaheuristic algorithms, one based on Variable Neighborhood Search and one based on Tabu Search, are proposed and tested for a set of benchmark problems, generated from real road networks and travel time information. Both algorithms are capable of finding good solutions, though......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...
Radiation effects on time-dependent deformation: Creep and growth
Simonen, E.P.
1989-03-01
Observations of irradiation creep strain as well as irradiation growth strain and related microstructures are reviewed and compared to mechanisms for radiation effects on time-dependent deformation. Composition, microstructure, stress and temperature affect irradiation creep less than thermal creep. Irradiation creep rates can often dominate thermal creep rates, particularly at low temperatures and low stresses. Irradiation creep mechanisms are classified in two general categories: (1) stress-induced preferential absorption and (2) climb-glide. In the former, creep results from dislocation climb, whereas in the latter, creep results from dislocation glide. The effects of irradiation creep on failure modes in nuclear environments are discussed. 53 refs., 18 figs., 1 tab
Barhen, J.; Bjerke, M.A.; Cacuci, D.G.; Mullins, C.B.; Wagschal, G.G.
1982-01-01
An advanced methodology for performing systematic uncertainty analysis of time-dependent nonlinear systems is presented. This methodology includes a capability for reducing uncertainties in system parameters and responses by using Bayesian inference techniques to consistently combine prior knowledge with additional experimental information. The determination of best estimates for the system parameters, for the responses, and for their respective covariances is treated as a time-dependent constrained minimization problem. Three alternative formalisms for solving this problem are developed. The two ''off-line'' formalisms, with and without ''foresight'' characteristics, require the generation of a complete sensitivity data base prior to performing the uncertainty analysis. The ''online'' formalism, in which uncertainty analysis is performed interactively with the system analysis code, is best suited for treatment of large-scale highly nonlinear time-dependent problems. This methodology is applied to the uncertainty analysis of a transient upflow of a high pressure water heat transfer experiment. For comparison, an uncertainty analysis using sensitivities computed by standard response surface techniques is also performed. The results of the analysis indicate the following. Major reduction of the discrepancies in the calculation/experiment ratios is achieved by using the new methodology. Incorporation of in-bundle measurements in the uncertainty analysis significantly reduces system uncertainties. Accuracy of sensitivities generated by response-surface techniques should be carefully assessed prior to using them as a basis for uncertainty analyses of transient reactor safety problems
Ruane, N.M.; Carballo, E.C.; Komen, J.
2002-01-01
The physiological response of common carp, Cyprinus carpio (L.) to increased stocking density and an additional acute net confinement stressor was investigated. Stocking densities were increased from 28.4 to 56.8 or 113.6 kg m¿3 by the use of crowding screens and fish were sampled from the crowded
Mukwaya, Anthony; Lennikov, Anton; Xeroudaki, Maria; Mirabelli, Pierfrancesco; Lachota, Mieszko; Jensen, Lasse; Peebo, Beatrice; Lagali, Neil
2018-05-01
Inflammation in the normally immune-privileged cornea can initiate a pathologic angiogenic response causing vision-threatening corneal neovascularization. Inflammatory pathways, however, are numerous, complex and are activated in a time-dependent manner. Effective resolution of inflammation and associated angiogenesis in the cornea requires knowledge of these pathways and their time dependence, which has, to date, remained largely unexplored. Here, using a model of endogenous resolution of inflammation-induced corneal angiogenesis, we investigate the time dependence of inflammatory genes in effecting capillary regression and the return of corneal transparency. Endogenous capillary regression was characterized by a progressive thinning and remodeling of angiogenic capillaries and inflammatory cell retreat in vivo in the rat cornea. By whole-genome longitudinal microarray analysis, early suppression of VEGF ligand-receptor signaling and inflammatory pathways preceded an unexpected later-phase preferential activation of LXR/RXR, PPARα/RXRα and STAT3 canonical pathways, with a concurrent attenuation of LPS/IL-1 inhibition of RXR function and Wnt/β-catenin signaling pathways. Potent downstream inflammatory cytokines such as Cxcl5, IL-1β, IL-6 and Ccl2 were concomitantly downregulated during the remodeling phase. Upstream regulators of the inflammatory pathways included Socs3, Sparc and ApoE. A complex and coordinated time-dependent interplay between pro- and anti-inflammatory signaling pathways highlights a potential anti-inflammatory role of LXR/RXR, PPARα/RXRα and STAT3 signaling pathways in resolving inflammatory corneal angiogenesis.
Time-Dependent Photoionization of Gaseous Nebulae: The Pure Hydrogen Case
Garcia, J.; Elhoussieny, E. E.; Bautista, M. A.; Kallman, Timothy R.
2013-01-01
We study the problem of time-dependent photoionization of low density gaseous nebulae subjected to sudden changes in the intensity of ionizing radiation. To this end, we write a computer code that solves the full timedependent energy balance, ionization balance, and radiation transfer equations in a self-consistent fashion for a simplified pure hydrogen case. It is shown that changes in the ionizing radiation yield ionizationthermal fronts that propagate through the cloud, but the propagation times and response times to such fronts vary widely and nonlinearly from the illuminated face of the cloud to the ionization front (IF). IFthermal fronts are often supersonic, and in slabs initially in pressure equilibrium such fronts yield large pressure imbalances that are likely to produce important dynamical effects in the cloud. Further, we studied the case of periodic variations in the ionizing flux. It is found that the physical conditions of the plasma have complex behaviors that differ from any steady-state solution. Moreover, even the time average of ionization and temperature is different from any steady-state case. This time average is characterized by overionization and a broader IF with respect to the steady-state solution for a mean value of the radiation flux. Around the time average of physical conditions there is a large dispersion in instantaneous conditions, particularly across the IF, which increases with the period of radiation flux variations. Moreover, the variations in physical conditions are asynchronous along the slab due to the combination of nonlinear propagation times for thermal frontsIFs and equilibration times.
Entanglement entropy with a time-dependent Hamiltonian
Sivaramakrishnan, Allic
2018-03-01
The time evolution of entanglement tracks how information propagates in interacting quantum systems. We study entanglement entropy in CFT2 with a time-dependent Hamiltonian. We perturb by operators with time-dependent source functions and use the replica trick to calculate higher-order corrections to entanglement entropy. At first order, we compute the correction due to a metric perturbation in AdS3/CFT2 and find agreement on both sides of the duality. Past first order, we find evidence of a universal structure of entanglement propagation to all orders. The central feature is that interactions entangle unentangled excitations. Entanglement propagates according to "entanglement diagrams," proposed structures that are motivated by accessory spacetime diagrams for real-time perturbation theory. To illustrate the mechanisms involved, we compute higher-order corrections to free fermion entanglement entropy. We identify an unentangled operator, one which does not change the entanglement entropy to any order. Then, we introduce an interaction and find it changes entanglement entropy by entangling the unentangled excitations. The entanglement propagates in line with our conjecture. We compute several entanglement diagrams. We provide tools to simplify the computation of loop entanglement diagrams, which probe UV effects in entanglement propagation in CFT and holography.
Rayleigh-Taylor mixing with time-dependent acceleration
Abarzhi, Snezhana
2016-10-01
We extend the momentum model to describe Rayleigh-Taylor (RT) mixing driven by a time-dependent acceleration. The acceleration is a power-law function of time, similarly to astrophysical and plasma fusion applications. In RT flow the dynamics of a fluid parcel is driven by a balance per unit mass of the rates of momentum gain and loss. We find analytical solutions in the cases of balanced and imbalanced gains and losses, and identify their dependence on the acceleration exponent. The existence is shown of two typical regimes of self-similar RT mixing-acceleration-driven Rayleigh-Taylor-type and dissipation-driven Richtymer-Meshkov-type with the latter being in general non-universal. Possible scenarios are proposed for transitions from the balanced dynamics to the imbalanced self-similar dynamics. Scaling and correlations properties of RT mixing are studied on the basis of dimensional analysis. Departures are outlined of RT dynamics with time-dependent acceleration from canonical cases of homogeneous turbulence as well as blast waves with first and second kind self-similarity. The work is supported by the US National Science Foundation.
Interacting particle systems in time-dependent geometries
Ali, A.; Ball, R. C.; Grosskinsky, S.; Somfai, E.
2013-09-01
Many complex structures and stochastic patterns emerge from simple kinetic rules and local interactions, and are governed by scale invariance properties in combination with effects of the global geometry. We consider systems that can be described effectively by space-time trajectories of interacting particles, such as domain boundaries in two-dimensional growth or river networks. We study trajectories embedded in time-dependent geometries, and the main focus is on uniformly expanding or decreasing domains for which we obtain an exact mapping to simple fixed domain systems while preserving the local scale invariance properties. This approach was recently introduced in Ali et al (2013 Phys. Rev. E 87 020102(R)) and here we provide a detailed discussion on its applicability for self-affine Markovian models, and how it can be adapted to self-affine models with memory or explicit time dependence. The mapping corresponds to a nonlinear time transformation which converges to a finite value for a large class of trajectories, enabling an exact analysis of asymptotic properties in expanding domains. We further provide a detailed discussion of different particle interactions and generalized geometries. All our findings are based on exact computations and are illustrated numerically for various examples, including Lévy processes and fractional Brownian motion.
Time-dependent patterns in quasivertical cylindrical binary convection
Alonso, Arantxa; Mercader, Isabel; Batiste, Oriol
2018-02-01
This paper reports on numerical investigations of the effect of a slight inclination α on pattern formation in a shallow vertical cylindrical cell heated from below for binary mixtures with a positive value of the Soret coefficient. By using direct numerical simulation of the three-dimensional Boussinesq equations with Soret effect in cylindrical geometry, we show that a slight inclination of the cell in the range α ≈0.036 rad =2∘ strongly influences pattern selection. The large-scale shear flow (LSSF) induced by the small tilt of gravity overcomes the squarelike arrangements observed in noninclined cylinders in the Soret regime, stratifies the fluid along the direction of inclination, and produces an enhanced separation of the two components of the mixture. The competition between shear effects and horizontal and vertical buoyancy alters significantly the dynamics observed in noninclined convection. Additional unexpected time-dependent patterns coexist with the basic LSSF. We focus on an unsual periodic state recently discovered in an experiment, the so-called superhighway convection state (SHC), in which ascending and descending regions of fluid move in opposite directions. We provide numerical confirmation that Boussinesq Navier-Stokes equations with standard boundary conditions contain the essential ingredients that allow for the existence of such a state. Also, we obtain a persistent heteroclinic structure where regular oscillations between a SHC pattern and a state of nearly stationary longitudinal rolls take place. We characterize numerically these time-dependent patterns and investigate the dynamics around the threshold of convection.
Time-dependent behavior of rough discontinuities under shearing conditions
Wang, Zhen; Shen, Mingrong; Ding, Wenqi; Jang, Boan; Zhang, Qingzhao
2018-02-01
The mechanical properties of rocks are generally controlled by their discontinuities. In this study, the time-dependent behavior of rough artificial joints under shearing conditions was investigated. Based on Barton’s standard profile lines, samples with artificial joint surfaces were prepared and used to conduct the shear and creep tests. The test results showed that the shear strength of discontinuity was linearly related to roughness, and subsequently an empirical equation was established. The long-term strength of discontinuity can be identified using the inflection point of the isocreep-rate curve, and it was linearly related to roughness. Furthermore, the ratio of long-term and instantaneous strength decreased with the increase of roughness. The shear-stiffness coefficient increased with the increase of shear rate, and the influence of shear rate on the shear stiffness coefficient decreased with the decrease of roughness. Further study of the mechanism revealed that these results could be attributed to the different time-dependent behavior of intact and joint rocks.
Time-dependent crack growth in steam generator tube leakage
Chung, H.D.; Lee, J.H.; Park, Y.W.; Choi, Y.H.
2006-01-01
In general, cracks found in steam generator tubes have semi-elliptical shapes and it is assumed to be rectangular shape for conservatism after crack penetration. Hence, the leak and crack growth behavior has not been clearly understood after the elliptical crack penetrates the tube wall. Several experimental results performed by Argonne Nation Laboratory exhibited time-dependent crack growth behavior of rectangular flaws as well as trapezoidal flaws under constant pressure. The crack growth faster than expected was observed in both cases, which is likely attributed to time-dependent crack growth accompanied by fatigue sources such as the interaction between active jet and crack. The stress intensity factor, K 1 , is necessary for the prediction of the observed fatigue crack growth behavior. However, no K 1 solution is available for a trapezoidal flaw. The objective of this study is to develop the stress intensity factor which can be used for the fatigue analysis of a trapezoidal crack. To simplify the analysis, the crack is assumed to be a symmetric trapezoidal shape. A new K 1 formula for axial trapezoidal through-wall cracks was proposed based on the FEM results. (author)
On the measurement of time-dependent quantum phases
Barut, A.O.; Bozic, M.; Klarsfeld, S.; Maric, Z.
1991-11-01
We have evaluated the exact (Pancharatnam) phase differences between the final state l ψ(t) > and various initial states for a spin 1/2-particle in a rotating magnetic field B(t). For the initial states l n; B ef (0) >, which are eigenstates of the spin component along the direction of the initial effective field B ef (0), the exact phase has an energy dependent part, and an energy independent part. It is shown that these states l n; B ef (0) > are cyclic and their corresponding Aharonov-Anandan phases are evaluated. In the adiabatic limit we discuss different choices of time-dependent bases and the relationship between the exact phase, the Born-Fock-Schiff phase and Berry's phase. We propose experiments (neutron) to verify separately the exact and the adiabatic evolution laws, as well as to measure the adiabatic phases associated with different choices of time-dependent basis vectors. (author). 37 refs, 5 figs, 1 tab
FRANTIC: a computer code for time dependent unavailability analysis
Vesely, W.E.; Goldberg, F.F.
1977-03-01
The FRANTIC computer code evaluates the time dependent and average unavailability for any general system model. The code is written in FORTRAN IV for the IBM 370 computer. Non-repairable components, monitored components, and periodically tested components are handled. One unique feature of FRANTIC is the detailed, time dependent modeling of periodic testing which includes the effects of test downtimes, test overrides, detection inefficiencies, and test-caused failures. The exponential distribution is used for the component failure times and periodic equations are developed for the testing and repair contributions. Human errors and common mode failures can be included by assigning an appropriate constant probability for the contributors. The output from FRANTIC consists of tables and plots of the system unavailability along with a breakdown of the unavailability contributions. Sensitivity studies can be simply performed and a wide range of tables and plots can be obtained for reporting purposes. The FRANTIC code represents a first step in the development of an approach that can be of direct value in future system evaluations. Modifications resulting from use of the code, along with the development of reliability data based on operating reactor experience, can be expected to provide increased confidence in its use and potential application to the licensing process
Time-dependent strains and stresses in a pumpkin balloon
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
Time-dependent simulation of organic light-emitting diodes
Sharifi, M J
2009-01-01
Several methods to simulate the behavior of organic light-emitting diodes (OLEDs) have been proposed in the past. In this paper, we develop a previous method, based on the master equation, in order to allow the simulation of time-dependent behavior and transient states. The calculation algorithm of the program that we have written is described. The time-dependent behaviors of two simple monolayer devices and of a more complicated three-layer device were simulated by means of this program, and the results are discussed. The results show that the turn-off speed of an OLED might be very slow, especially in the case of a multilayer device. This behavior is related to the low mobility of the organic material in weak electric fields. An interesting feature of the time behavior is pointed out, whereby the recombination rate may become considerably larger after the falling edge of an applied voltage pulse. Moreover, the validity of the transient electro-luminescent method for measuring carrier mobility in organic material has been examined by means of simulation. The results show that there is some inconsistency especially in high electric fields
Franco-Pérez, Marco; Ayers, Paul W.; Gázquez, José L.; Vela, Alberto
2015-01-01
We explore the local and nonlocal response functions of the grand canonical potential density functional at nonzero temperature. In analogy to the zero-temperature treatment, local (e.g., the average electron density and the local softness) and nonlocal (e.g., the softness kernel) intrinsic response functions are defined as partial derivatives of the grand canonical potential with respect to its thermodynamic variables (i.e., the chemical potential of the electron reservoir and the external potential generated by the atomic nuclei). To define the local and nonlocal response functions of the electron density (e.g., the Fukui function, the linear density response function, and the dual descriptor), we differentiate with respect to the average electron number and the external potential. The well-known mathematical relationships between the intrinsic response functions and the electron-density responses are generalized to nonzero temperature, and we prove that in the zero-temperature limit, our results recover well-known identities from the density functional theory of chemical reactivity. Specific working equations and numerical results are provided for the 3-state ensemble model
A Dual-Stimuli-Responsive Sodium-Bromine Battery with Ultrahigh Energy Density.
Wang, Faxing; Yang, Hongliu; Zhang, Jian; Zhang, Panpan; Wang, Gang; Zhuang, Xiaodong; Cuniberti, Gianaurelio; Feng, Xinliang
2018-06-01
Stimuli-responsive energy storage devices have emerged for the fast-growing popularity of intelligent electronics. However, all previously reported stimuli-responsive energy storage devices have rather low energy densities (energy density, electrochromic effect, and fast thermal response is demonstrated. Remarkably, the fabricated Na//Br 2 battery exhibits a large operating voltage of 3.3 V and an energy density up to 760 Wh kg -1 , which outperforms those for the state-of-the-art stimuli-responsive electrochemical energy storage devices. This work offers a promising approach for designing multi-stimuli-responsive and high-energy rechargeable batteries without sacrificing the electrochemical performance. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Exact solution of the generalized time-dependent Jaynes-Cummings Hamiltonian
Gruver, J.L.; Aliaga, J.; Cerdeira, H.A.; Proto, A.N.
1993-04-01
A time-dependent generalization of the Jaynes-Cummings Hamiltonian is studied using the maximum entropy formalism. The approach, related to a semi-Lie algebra, allows to find three different sets of physical relevant operators which describe the dynamics of the system for any temporal dependence. It is shown how the initial conditions of the operators are determined via the maximum entropy principle density operator, where the inclusion of the temperature turns the description of the problem into a thermodynamical one. The generalized time-independent Jaynes-Cummings Hamiltonian is exactly solved as a particular example. (author). 14 refs
Time dependent solitons of noncommutative Chern-Simons theory coupled to scalar fields
Hadasz, Leszek; Lindström, Ulf; Roček, Martin; von Unge, Rikard
2004-05-01
We study one- and two-soliton solutions of noncommutative Chern-Simons theory coupled to a nonrelativistic or a relativistic scalar field. In the nonrelativistic case, we find a tower of new stationary time-dependent solutions, all with the same charge density, but with increasing energies. The dynamics of these solitons cannot be studied using traditional moduli space techniques, but we do find a nontrivial symplectic form on the phase space indicating that the moduli space is not flat. In the relativistic case we find the metric on the two soliton moduli space.
Time dependent solitons of noncommutative Chern-Simons theory coupled to scalar fields
Hadasz, Leszek; Lindstroem, Ulf; Rocek, Martin; Unge, Rikard von
2004-01-01
We study one- and two-soliton solutions of noncommutative Chern-Simons theory coupled to a nonrelativistic or a relativistic scalar field. In the nonrelativistic case, we find a tower of new stationary time-dependent solutions, all with the same charge density, but with increasing energies. The dynamics of these solitons cannot be studied using traditional moduli space techniques, but we do find a nontrivial symplectic form on the phase space indicating that the moduli space is not flat. In the relativistic case we find the metric on the two soliton moduli space
Determination of the time dependent magnetic field distribution in pulsed-power systems
Maron, Y; Arad, R; Davara, G; Gregorian, L; Krasik, Ya; Kroupp, E; Safarty, M; Shpitalik, R; Weingarten, A [Weizmann Institute of Science, Rehovot (Israel). Faculty of Physics
1997-12-31
Time-dependent measurements of the magnetic field distributions in diode, plasma opening switch, and Z-pinch plasmas, based on the observation of the Zeeman effect or of the ion acceleration, are reviewed. Relatively high spatial resolution is obtained by locally doping the plasma with the desired species. Besides information on the device properties the measurements allowed for determining the plasma conductivity and for investigating the field penetration mechanism. Determination of the current density allowed the electron drift velocity to be known. (author). 4 figs., 16 refs.
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.
Exact Time-Dependent Exchange-Correlation Potential in Electron Scattering Processes
Suzuki, Yasumitsu; Lacombe, Lionel; Watanabe, Kazuyuki; Maitra, Neepa T.
2017-12-01
We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are completely missed by adiabatic approximations that, consequently, significantly underestimate the scattering probability. A recently proposed nonadiabatic approximation is shown to correctly capture the approach of the electron to the target when the initial Kohn-Sham state is chosen judiciously, and it is more accurate than standard adiabatic functionals but ultimately fails to accurately capture reflection. These results may explain the underestimation of scattering probabilities in some recent studies on molecules and surfaces.
Time dependent variation of carrying capacity of prestressed precast beam
Le, Tuan D.; Konečný, Petr; Matečková, Pavlína
2018-04-01
The article deals with the evaluation of the precast concrete element time dependent carrying capacity. The variation of the resistance is inherited property of laboratory as well as in-situ members. Thus the specification of highest, yet possible, laboratory sample resistance is important with respect to evaluation of laboratory experiments based on the test machine loading capabilities. The ultimate capacity is evaluated through the bending moment resistance of a simply supported prestressed concrete beam. The probabilistic assessment is applied. Scatter of random variables of compressive strength of concrete and effective height of the cross section is considered. Monte Carlo simulation technique is used to investigate the performance of the cross section of the beam with changes of tendons’ positions and compressive strength of concrete.
On the time-dependent radiative transfer in photospheric plasmas
Schultz, A.L.; Schweizer, M.A.
1987-01-01
The paper is the second of a series investigating time-dependent radiative transfer processes of x-rays in photospheric plasmas. A quantitative discussion is presented of analytical results derived earlier along with a comparison with Monte Carlo simulations. The geometry considered is a homogeneous plasma ball with radius R. The source is concentrated on a concentric shell with radius r 0 < R. Point sources at the centre of the ball or semi-infinite geometries are discussed as limiting cases. Diffusion profiles are given for every scattering order and the total profile appears as the sum over these individual profiles. The comparison with Monte Carlo results is used to test the accuracy of the analytical approach and to adjust the time profiles of the first few scattering orders. The analytical theory yields good results over a wide range of situations. (author)
A gauge invariant theory for time dependent heat current
Chen, Jian; ShangGuan, Minhui; Wang, Jian
2015-01-01
In this work, we develop a general gauge-invariant theory for AC heat current through multi-probe systems. Using the non-equilibrium Green’s function, a general expression for time-dependent electrothermal admittance is obtained where we include the internal potential due to the Coulomb interaction explicitly. We show that the gauge-invariant condition is satisfied for heat current if the self-consistent Coulomb interaction is considered. It is known that the Onsager relation holds for dynamic charge conductance. We show in this work that the Onsager relation for electrothermal admittance is violated, except for a special case of a quantum dot system with a single energy level. We apply our theory to a nano capacitor where the Coulomb interaction plays an essential role. We find that, to the first order in frequency, the heat current is related to the electrochemical capacitance as well as the phase accumulated in the scattering event. (paper)
Histogram bin width selection for time-dependent Poisson processes
Koyama, Shinsuke; Shinomoto, Shigeru
2004-01-01
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
Histogram bin width selection for time-dependent Poisson processes
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.