DEFF Research Database (Denmark)
Bast, Radovan; Jensen, Hans Jørgen Aagaard; Saue, Trond
2009-01-01
We report an implementation of adiabatic time-dependent density functional theory based on the 4-component relativistic Dirac-Coulomb Hamiltonian and a closed-shell reference. The implementation includes noncollinear spin magnetization and full derivatives of functionals, including hybrid general...
Fuks, Johanna I
2014-01-01
We explore an asymmetric two-fermion Hubbard dimer to test the accuracy of the adiabatic approximation of time-dependent density functional theory in modelling time-resolved charge transfer. We show that the model shares essential features of a ground state long-range molecule in real-space, and by applying a resonant field we show that the model also reproduces essential traits of the CT dynamics. The simplicity of the model allows us to propagate with an "adiabatically-exact" approximation, i.e. one that uses the exact ground-state exchange-correlation functional, and compare with the exact propagation. This allows us to study the impact of the time-dependent charge-transfer step feature in the exact correlation potential of real molecules on the resulting dynamics. Tuning the parameters of the dimer allows a study both of charge-transfer between open-shell fragments and between closed-shell fragments. We find that the adiabatically-exact functional is unable to properly transfer charge, even in situations ...
Time-dependent density functional theory for quantum transport.
Zheng, Xiao; Chen, GuanHua; Mo, Yan; Koo, SiuKong; Tian, Heng; Yam, ChiYung; Yan, YiJing
2010-09-21
Based on our earlier works [X. Zheng et al., Phys. Rev. B 75, 195127 (2007); J. S. Jin et al., J. Chem. Phys. 128, 234703 (2008)], we propose a rigorous and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The proposed approach combines time-dependent density functional theory with quantum dissipation theory, and results in a useful tool for studying transient dynamics of electronic systems. Within the proposed exact theoretical framework, we construct a number of practical schemes for simulating realistic systems such as nanoscopic electronic devices. Computational cost of each scheme is analyzed, with the expected level of accuracy discussed. As a demonstration, a simulation based on the adiabatic wide-band limit approximation scheme is carried out to characterize the transient current response of a carbon nanotube based electronic device under time-dependent external voltages.
Multi-configuration time-dependent density-functional theory based on range separation
DEFF Research Database (Denmark)
Fromager, E.; Knecht, S.; Jensen, Hans Jørgen Aagaard
2013-01-01
Multi-configuration range-separated density-functional theory is extended to the time-dependent regime. An exact variational formulation is derived. The approximation, which consists in combining a long-range Multi-Configuration- Self-Consistent Field (MCSCF) treatment with an adiabatic short......-range density-functional (DFT) description, is then considered. The resulting time-dependent multi-configuration short-range DFT (TD-MC-srDFT) model is applied to the calculation of singlet excitation energies in H, Be, and ferrocene, considering both short-range local density (srLDA) and generalized gradient...
Heaps, Charles W
2016-01-01
Quantum molecular dynamics requires an accurate representation of the molecular potential energy surface from a minimal number of electronic structure calculations, particularly for nonadiabatic dynamics where excited states are required. In this paper, we employ pseudospectral sampling of time-dependent Gaussian basis functions for the simulation of non-adiabatic dynamics. Unlike other methods, the pseudospectral Gaussian molecular dynamics tests the Schr\\"{o}dinger equation with $N$ Dirac delta functions located at the centers of the Gaussian functions reducing the scaling of potential energy evaluations from $\\mathcal{O}(N^2)$ to $\\mathcal{O}(N)$. By projecting the Gaussian basis onto discrete points in space, the method is capable of efficiently and quantitatively describing nonadiabatic population transfer and intra-surface quantum coherence. We investigate three model systems; the photodissociation of three coupled Morse oscillators, the bound state dynamics of two coupled Morse oscillators, and a two-d...
Magnetic circular dichroism in real-time time-dependent density functional theory
Lee, K -M; Bertsch, G F
2010-01-01
We apply the adiabatic time-dependent density functional theory to magnetic ci the real-space, real-time computational method. The standard formulas for the MCD response and its A and B terms are derived from the observables in the time-dependent wave function. We find the real time method is well suited for calculating the overall spectrum, particularly at higher excitation energies where individual excited states are numerous and overlapping. The MCD sum rules are derived and interpreted in the real-time formalism; we find that they are very useful for normalization purposes and assessing the accuracy of the theory. The method is applied to MCD spectrum of C-60 using the adiabatic energy functional from the local density approximation. The theory correctly predicts the signs of the A and B terms for the lowest allowed excitations. However, the magnitudes of the terms only show qualitative agreement with experiment.
Directory of Open Access Journals (Sweden)
Jeong Ryeol Choi
2015-01-01
Full Text Available An adiabatic invariant, which is a conserved quantity, is useful for studying quantum and classical properties of dynamical systems. Adiabatic invariants for time-dependent superconducting qubit-oscillator systems and resonators are investigated using the Liouville-von Neumann equation. At first, we derive an invariant for a simple superconducting qubit-oscillator through the introduction of its reduced Hamiltonian. Afterwards, an adiabatic invariant for a nanomechanical resonator linearly interfaced with a superconducting circuit, via a coupling with a time-dependent strength, is evaluated using the technique of unitary transformation. The accuracy of conservation for such invariant quantities is represented in detail. Based on the results of our developments in this paper, perturbation theory is applicable to the research of quantum characteristics of more complicated qubit systems that are described by a time-dependent Hamiltonian involving nonlinear terms.
DEFF Research Database (Denmark)
Gavnholt, Jeppe; Rubio, Angel; Olsen, Thomas
2009-01-01
Using time-evolution time-dependent density functional theory (TDDFT) within the adiabatic local-density approximation, we study the interactions between single electrons and molecular resonances at surfaces. Our system is a nitrogen molecule adsorbed on a ruthenium surface. The surface is modeled...... at two levels of approximation, first as a simple external potential and later as a 20-atom cluster. We perform a number of calculations on an electron hitting the adsorbed molecule from inside the surface and establish a picture, where the resonance is being probed by the hot electron. This enables us...
Time-Dependent (Current) Density Functional Theory for Periodic Systems
Kootstra, F.; Boeij, P.L. de; Leeuwen, R. van; Snijders, J.G.
2002-01-01
In this article we review time-dependent density functional theory for calculating the static and frequency-dependent dielectric function ε(ω) of nonmetallic crystals. We show that a real-space description becomes feasible for solids by using a combination of a lattice-periodic (microscopic) scalar
Time dependent density matrix theory and effective interaction
Energy Technology Data Exchange (ETDEWEB)
Tohyama, Mitsuru [Kyorin Univ., Mitaka, Tokyo (Japan). School of Medicine
1998-07-01
A correlated ground state of {sup 16}O and an E2 giant resonance built on it are calculated using an extended version of the time-dependent Hartree-Fock theory called the time-dependent density-matrix theory (TDDM). The Skyrme force is used in the calculation of both a mean field and two-body correlations. It is found that TDDM gives reasonable ground-state correlations and a large spreading width of the E2 giant resonance when single-particle states in the continuum are treated appropriately. (author)
Multi-configuration time-dependent density-functional theory based on range separation
Fromager, Emmanuel; Jensen, Hans Jørgen Aa
2012-01-01
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-range density-functional (DFT) description, is then considered. The resulting time-dependent multi-configuration short-range DFT (TD-MC-srDFT) model is applied to the calculation of singlet excitation energies in H2, Be and ferrocene, considering both short-range local density (srLDA) and generalized gradient (srGGA) approximations. In contrast to regular TD-DFT, TD-MC-srDFT can describe double excitations. 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 [K. Pernal, J. Chem. Phys. 136, 184105 (2012)], the description of both the 1^1D doubly-excited state in Be and the 1^1\\Sigma^+_u state in the stretch...
Energy Technology Data Exchange (ETDEWEB)
Kato, Tsuyoshi; Ide, Yoshihiro; Yamanouchi, Kaoru [Department of Chemistry, School of Science, The University of Tokyo, 7-3-1, Hongo Bunkyo-ku, Tokyo, 113-0033 (Japan)
2015-12-31
We first calculate the ground-state molecular wave function of 1D model H{sub 2} molecule by solving the coupled equations of motion formulated in the extended multi-configuration time-dependent Hartree-Fock (MCTDHF) method by the imaginary time propagation. From the comparisons with the results obtained by the Born-Huang (BH) expansion method as well as with the exact wave function, we observe that the memory size required in the extended MCTDHF method is about two orders of magnitude smaller than in the BH expansion method to achieve the same accuracy for the total energy. Second, in order to provide a theoretical means to understand dynamical behavior of the wave function, we propose to define effective adiabatic potential functions and compare them with the conventional adiabatic electronic potentials, although the notion of the adiabatic potentials is not used in the extended MCTDHF approach. From the comparison, we conclude that by calculating the effective potentials we may be able to predict the energy differences among electronic states even for a time-dependent system, e.g., time-dependent excitation energies, which would be difficult to be estimated within the BH expansion approach.
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
Progress in Time-Dependent Density-Functional Theory
Casida, M E
2011-01-01
The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s, is based upon the idea that the complicated N-electron wavefunction can be replaced with the mathematically simpler 1-electron charge density in electronic struc- ture calculations of the ground stationary state. As such, ordinary DFT is neither able to treat time-dependent (TD) problems nor describe excited electronic states. In 1984, Runge and Gross proved a theorem making TD-DFT formally exact. Information about electronic excited states may be obtained from this theory through the linear response (LR) theory formalism. Begin- ning in the mid-1990s, LR-TD-DFT became increasingly popular for calculating absorption and other spectra of medium- and large-sized molecules. Its ease of use and relatively good accuracy has now brought LR-TD-DFT to the forefront for this type of application. As the number and the diversity of applications of TD-DFT has grown, so too has grown our understanding of the str...
Density-functional perturbation theory goes time-dependent
Directory of Open Access Journals (Sweden)
Gebauer, Ralph
2008-05-01
Full Text Available The scope of time-dependent density-functional theory (TDDFT is limited to the lowest portion of the spectrum of rather small systems (a few tens of atoms at most. In the static regime, density-functional perturbation theory (DFPT allows one to calculate response functions of systems as large as currently dealt with in ground-state simulations. In this paper we present an effective way of combining DFPT with TDDFT. The dynamical polarizability is first expressed as an off-diagonal matrix element of the resolvent of the Kohn-Sham Liouvillian super-operator. A DFPT representation of response functions allows one to avoid the calculation of unoccupied Kohn-Sham orbitals. The resolvent of the Liouvillian is finally conveniently evaluated using a newly developed non-symmetric Lanczos technique, which allows for the calculation of the entire spectrum with a single Lanczos recursion chain. Each step of the chain essentially requires twice as many operations as a single step of the iterative diagonalization of the unperturbed Kohn-Sham Hamiltonian or, for that matter, as a single time step of a Car-Parrinello molecular dynamics run. The method will be illustrated with a few case molecular applications.
Charge transfer in time-dependent density functional theory
Maitra, Neepa T.
2017-10-01
Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in their computational modeling, due to its unprecedented balance between accuracy and efficiency. However, although exact in principle, in practise approximations must be made for the exchange-correlation functional in this theory, and the standard functional approximations perform poorly for excitations which have a long-range charge-transfer component. Intense progress has been made in developing more sophisticated functionals for this problem, which we review. We point out an essential difference between the properties of the exchange-correlation kernel needed for an accurate description of charge-transfer between open-shell fragments and between closed-shell fragments. We then turn to charge-transfer dynamics, which, in contrast to the excitation problem, is a highly non-equilibrium, non-perturbative, process involving a transfer of one full electron in space. This turns out to be a much more challenging problem for TDDFT functionals. We describe dynamical step and peak features in the exact functional evolving over time, that are missing in the functionals currently used. The latter underestimate the amount of charge transferred and manifest a spurious shift in the charge transfer resonance position. We discuss some explicit examples.
Time-dependent probability density function in cubic stochastic processes
Kim, Eun-jin; Hollerbach, Rainer
2016-11-01
We report time-dependent probability density functions (PDFs) for a nonlinear stochastic process with a cubic force using analytical and computational studies. Analytically, a transition probability is formulated by using a path integral and is computed by the saddle-point solution (instanton method) and a new nonlinear transformation of time. The predicted PDF p (x ,t ) in general involves a time integral, and useful PDFs with explicit dependence on x and t are presented in certain limits (e.g., in the short and long time limits). Numerical simulations of the Fokker-Planck equation provide exact time evolution of the PDFs and confirm analytical predictions in the limit of weak noise. In particular, we show that transient PDFs behave drastically differently from the stationary PDFs in regard to the asymmetry (skewness) and kurtosis. Specifically, while stationary PDFs are symmetric with the kurtosis smaller than 3, transient PDFs are skewed with the kurtosis larger than 3; transient PDFs are much broader than stationary PDFs. We elucidate the effect of nonlinear interaction on the strong fluctuations and intermittency in the relaxation process.
Bi, Gang; Kang, Jun; Wang, Lin-Wang
2017-03-29
Liquid lithium is often used as a coating material in fusion reaction chambers, where it is under constant bombardment from high speed neutrons and protons. However, numerous fundamental questions are unanswered, for example whether a single proton impact can cause Li atom sputtering, and what is the electron excitation energy profile after a collision particularly for extremely high energy projectiles. Herein, we use a real-time dependent density functional method to study these questions for proton energies in the range of 30 eV to 1 MeV. The calculated stopping power agrees well with experiment, and it is found that the stopping power cannot be described by the single electron exciting spectrum based on the adiabatic eigen energies, and Li atom sputtering is not observed within our simulation time.
Time-dependent quantum fluid density functional theory of hydrogen ...
Indian Academy of Sciences (India)
WINTEC
GNLSE) of motion was earlier derived in our laboratory by combining density functional theory and quantum fluid dynamics in three- dimensional space. In continuation of the work reported previously, the GNLSE is applied to provide addi-.
Energy Technology Data Exchange (ETDEWEB)
Appel, H.
2007-05-15
In part I of this work we present a double-pole approximation (DPA) to the response equations of time-dependent density functional theory (TDDFT). The double-pole approximation provides an exact description of systems with two strongly coupled excitations which are isolated from the rest of the spectrum. In contrast to the traditional single-pole approximation of TDDFT the DPA also yields corrections to the Kohn-Sham oscillator strengths. We also demonstrate how to invert the double-pole solution which allows us to predict matrix elements of the exchange-correlation kernel f{sub xc} from experimental input. We attempt some first steps towards a time-dependent generalization of reduced density matrix functional theory (RDMFT). In part II we derive equations of motion for natural orbitals and occupation numbers. Using the equation of motion for the occupation numbers we show that an adiabatic extension of presently known ground-state functionals of static RDMFT always leads to occupation numbers which are constant in time. From the stationary conditions of the equations of motion for the N-body correlations (correlated parts of the N-body matrices) we derive a new class of ground-state functionals which can be used in static RDMFT. Applications are presented for a one-dimensional model system where the time-dependent many-body Schroedinger equation can be propagated numerically. We use optimal control theory to find optimized laser pulses for transitions in a model for atomic Helium. From the numerically exact correlated wavefunction we extract the exact time evolution of natural orbitals and occupation numbers for (i) laser-driven Helium and (ii) electron-ion scattering. Part III of this work considers time-dependent quantum transport within TDDFT. We present an algorithm for the calculation of extended eigenstates of single-particle Hamiltonians which is especially tailored to a finite-difference discretization of the Schroedinger equation. We consider the
A minimal model for excitons within time-dependent density-functional theory.
Yang, Zeng-hui; Li, Yonghui; Ullrich, Carsten A
2012-07-07
The accurate description of the optical spectra of insulators and semiconductors remains an important challenge for time-dependent density-functional theory (TDDFT). Evidence has been given in the literature that TDDFT can produce bound as well as continuum excitons for specific systems, but there are still many unresolved basic questions concerning the role of dynamical exchange and correlation (xc). In particular, the roles of the long spatial range and the frequency dependence of the xc kernel f(xc) for excitonic binding are still not very well explored. We present a minimal model for excitons in TDDFT, consisting of two bands from a one-dimensional (1D) Kronig-Penney model and simple approximate xc kernels, providing an easily accessible model system for studying excitonic effects in TDDFT. For the 1D model system, it is found that adiabatic xc kernels can produce at most two bound excitons, confirming that the long spatial range of f(xc) is not a necessary condition. It is shown how the Wannier model, featuring an effective electron-hole interaction, emerges from TDDFT. The collective, many-body nature of excitons is explicitly demonstrated.
Analyzing Density Operator in Thermal State for Complicated Time-Dependent Optical Systems
Directory of Open Access Journals (Sweden)
Jeong Ryeol Choi
2014-01-01
Full Text Available Density operator of oscillatory optical systems with time-dependent parameters is analyzed. In this case, a system is described by a time-dependent Hamiltonian. Invariant operator theory is introduced in order to describe time-varying behavior of the system. Due to the time dependence of parameters, the frequency of oscillation, so-called a modified frequency of the system, is somewhat different from the natural frequency. In general, density operator of a time-dependent optical system is represented in terms of the modified frequency. We showed how to determine density operator of complicated time-dependent optical systems in thermal state. Usually, density operator description of quantum states is more general than the one described in terms of the state vector.
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.
Romaniello, P; de Boeij, P L
2005-04-22
We included relativistic effects in the formulation of the time-dependent current-density-functional theory for the calculation of linear response properties of metals [P. Romaniello and P. L. de Boeij, Phys. Rev. B (to be published)]. We treat the dominant scalar-relativistic effects using the zeroth-order regular approximation in the ground-state density-functional theory calculations, as well as in the time-dependent response calculations. The results for the dielectric function of gold calculated in the spectral range of 0-10 eV are compared with experimental data reported in literature and recent ellipsometric measurements. As well known, relativistic effects strongly influence the color of gold. We find that the onset of interband transitions is shifted from around 3.5 eV, obtained in a nonrelativistic calculation, to around 1.9 eV when relativity is included. With the inclusion of the scalar-relativistic effects there is an overall improvement of both real and imaginary parts of the dielectric function over the nonrelativistic ones. Nevertheless some important features in the absorption spectrum are not well reproduced, but can be explained in terms of spin-orbit coupling effects. The remaining deviations are attributed to the underestimation of the interband gap (5d-6sp band gap) in the local-density approximation and to the use of the adiabatic local-density approximation in the response calculation.
Pi, Martí; Ancilotto, Francesco; Lipparini, Enrico; Mayol, Ricardo
2004-09-01
We perform adiabatic time-dependent local spin-density approximation (TDLSDA) calculations in real time of the excitation spectrum of three-dimensional quantum dots (QD's) in magnetic fields of arbitrary direction. In the case of parabolic confinement and electric dipole modes, the calculations reproduce exactly the generalized Kohn theorem, which is a stringent test of the numerical accuracy achieved by our practical implementation of TDLSDA. We apply the method to the study of spin dipole modes in a QD. Real time TDLSDA can be more efficient than Green's function methods to compute the dynamical properties of confined electrons, especially when the finite thickness of the system has to be taken into account. As an illustration, we obtain the dipole spin modes and the acoustic modes of vertical diatomic artificial quantum molecules at zero magnetic field.
Optical Absorption in Molecular Crystals from Time-Dependent Density Functional Theory
2017-04-23
from time-dependent density functional theory 5a. CONTRACT NUMBER 5b. GRANT NUMBER FA9550-15-1-0290 5c. PROGRAM ELEMENT NUMBER 61102F 6. AUTHOR(S...AFRL-AFOSR-UK-TR-2017-0030 Optical absorption in molecular crystals from time-dependent density functional theory Leeor Kronik WEIZMANN INSTITUTE OF...does not display a currently valid OMB control number . PLEASE DO NOT RETURN YOUR FORM TO THE ABOVE ORGANIZATION. 1. REPORT DATE (DD-MM-YYYY) 23
Hopjan, M; Karlsson, D; Ydman, S; Verdozzi, C; Almbladh, C-O
2016-06-10
We propose a description of nonequilibrium systems via a simple protocol that combines exchange-correlation potentials from density functional theory with self-energies of many-body perturbation theory. The approach, aimed to avoid double counting of interactions, is tested against exact results in Hubbard-type systems, with respect to interaction strength, perturbation speed and inhomogeneity, and system dimensionality and size. In many regimes, we find significant improvement over adiabatic time dependent density functional theory or second Born nonequilibrium Green's function approximations. We briefly discuss the reasons for the residual discrepancies, and directions for future work.
Mandal, Anirban; Hunt, Katharine L C
2012-10-28
When a time-dependent perturbation acts on a quantum system that is initially in the nondegenerate ground state ∣0> of an unperturbed Hamiltonian H(0), the wave function acquires excited-state components ∣k> with coefficients c(k)(t) exp(-iE(k)t/ℏ), where E(k) denotes the energy of the unperturbed state ∣k>. It is well known that each coefficient c(k)(t) separates into an adiabatic term a(k)(t) that reflects the adjustment of the ground state to the perturbation--without actual transitions--and a nonadiabatic term b(k)(t) that yields the probability amplitude for a transition to the excited state. In this work, we prove that the energy at any time t also separates completely into adiabatic and nonadiabatic components, after accounting for the secular and normalization terms that appear in the solution of the time-dependent Schrödinger equation via Dirac's method of variation of constants. This result is derived explicitly through third order in the perturbation. We prove that the cross-terms between the adiabatic and nonadiabatic parts of c(k)(t) vanish, when the energy at time t is determined as an expectation value. The adiabatic term in the energy is identical to the total energy obtained from static perturbation theory, for a system exposed to the instantaneous perturbation λH'(t). The nonadiabatic term is a sum over excited states ∣k> of the transition probability multiplied by the transition energy. By evaluating the probabilities of transition to the excited eigenstates ∣k'(t)> of the instantaneous Hamiltonian H(t), we provide a physically transparent explanation of the result for E(t). To lowest order in the perturbation parameter λ, the probability of finding the system in state ∣k'(t)> is given by λ(2) ∣b(k)(t)∣(2). At third order, the transition probability depends on a second-order transition coefficient, derived in this work. We indicate expected differences between the results for transition probabilities obtained from this work
Time-dependent current-density-functional theory for the metallic response of solids
Romaniello, P; de Boeij, PL
We extend the formulation of time-dependent current-density-functional theory for the linear response properties of dielectric and semi-metallic solids [Kootstra , J. Chem. Phys. 112, 6517 (2000)] to treat metals as well. To achieve this, the Kohn-Sham response functions have to include both
Gold Nanowires : A Time-Dependent Density Functional Assessment of Plasmonic Behavior
Piccini, GiovanniMaria; Havenith, Remco W. A.; Broer, Ria; Stener, Mauro
2013-01-01
The surface plasmon resonance has been theoretically investigated in gold nanowires by means of time-dependent density functional theory. Linear chains of Au atoms and nanowires with the structure of the fcc bulk gold grown along the <110 > and <111 > directions have been considered. The effects of
Nonequilibrium green functions in time-dependent current-density-functional theory
Bonitz, M; Semkat, D
2003-01-01
We give an overview of the underlying concepts of time-dependent current-density functional theory (TDCDFT). We show how the basic equations of TDCDFT can be elegantly derived using the time contour method of nonequilibrium Green function theory. We further demonstrate how the formalism can be used
The Keldysh formalism applied to time-dependent current-density-functional theory
Gidopoulos, NI; Wilson, S
2003-01-01
In this work we demonstrate how to derive the Kohn-Sham equations of time-dependent current-density functional theory from a generating action functional defined on a Keldysh time contour. These Kohn-Sham equations contain an exchange-correlation contribution to the vector potential. For this
Tapavicza, Enrico; Tavernelli, Ivano; Rothlisberger, Ursula; Filippi, Claudia; Casida, Mark E.
2008-01-01
We present a mixed time-dependent density-functional theory (TDDFT)/classical trajectory surface hopping (SH) study of the photochemical ring opening in oxirane. Previous preparatory work limited to the symmetric CC ring-opening pathways of oxirane concluded that the Tamm-Dancoff approximation (TDA)
DEFF Research Database (Denmark)
Lacevic, N.; Starr, F. W.; Schrøder, Thomas
2003-01-01
correlation function g4(r,t) and corresponding "structure factor" S4(q,t) which measure the spatial correlations between the local liquid density at two points in space, each at two different times, and so are sensitive to dynamical heterogeneity. We study g4(r,t) and S4(q,t) via molecular dynamics......Relaxation in supercooled liquids above their glass transition and below the onset temperature of "slow" dynamics involves the correlated motion of neighboring particles. This correlated motion results in the appearance of spatially heterogeneous dynamics or "dynamical heterogeneity." Traditional...... two-point time-dependent density correlation functions, while providing information about the transient "caging" of particles on cooling, are unable to provide sufficiently detailed information about correlated motion and dynamical heterogeneity. Here, we study a four-point, time-dependent density...
Time-dependent density functional theory for many-electron systems interacting with cavity photons.
Tokatly, I V
2013-06-07
Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the electronic (current) density and the expectation values of photonic coordinates. The Kohn-Sham system is constructed, which allows us to calculate the above basic variables by solving self-consistent equations for noninteracting particles. We suggest possible approximations for the exchange-correlation potentials and discuss implications of this approach for the theory of open quantum systems. In particular we show that it naturally leads to time-dependent density functional theory for systems coupled to the Caldeira-Leggett bath.
Time-dependent density-functional theory in the projector augmented-wave method
DEFF Research Database (Denmark)
Walter, Michael; Häkkinen, Hannu; Lehtovaara, Lauri
2008-01-01
We present the implementation of the time-dependent density-functional theory both in linear-response and in time-propagation formalisms using the projector augmented-wave method in real-space grids. The two technically very different methods are compared in the linear-response regime where we...... surfaces for a set of atoms and molecules with the linear-response method and by calculating nonlinear emission spectra using the time-propagation method....
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.
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.
DEFF Research Database (Denmark)
Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A.
2008-01-01
Time-dependent density functional theory (TD-DFT) and DFT-based multireference configuration interaction (DFT/MRCI) calculations are reported for a recently proposed benchmark set of 28 medium-sized organic molecules. Vertical excitation energies, oscillator strengths, and excited-state dipole...
Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field.
Donati, Greta; Wildman, Andrew; Caprasecca, Stefano; Lingerfelt, David B; Lipparini, Filippo; Mennucci, Benedetta; Li, Xiaosong
2017-11-02
Real-time time-dependent density functional theory (RT-TDDFT) is a powerful tool for obtaining spectroscopic observables and understanding complex, time-dependent properties. Currently, performing RT-TDDFT calculations on large, fully quantum mechanical systems is not computationally feasible. Previously, polarizable mixed quantum mechanical and molecular mechanical (QM/MMPol) models have been successful in providing accurate, yet efficient, approximations to a fully quantum mechanical system. Here we develop a coupling scheme between induced dipole based QM/MMPol and RT-TDDFT. Our approach is validated by comparing calculated spectra with both real-time and linear-response TDDFT calculations. The model developed within provides an accurate method for performing RT-TDDFT calculations on extended systems while accounting for mutual polarization between the quantum mechanical and molecular mechanical regions.
Giant quadrupole resonances in time-dependent density-matrix theory
Tohyama, M
1999-01-01
Damping of an isoscalar giant quadrupole resonance (GQR) in sup 4 sup 0 Ca is studied using an extended version of the time-dependent Hartree--Fock theory known as the time-dependent density-matrix theory (TDDM). The Skyrme III force is used as an effective interaction for the calculation of both a mean-field potential and a two-body correlation function, and a correlated state is used as the ground state on which GQR is built. It is found that the calculated strength of GQR is split into a major component and a minor component. The spreading width of the major component is found small as compared with experimental data. A double giant quadrupole resonance (DGQR) is also studied in TDDM, and it is found that DGQR given in TDDM has properties of the double phonon state of GQR calculated in the random phase approximation.
Accurate high-harmonic spectra from time-dependent two-particle reduced density matrix theory
Lackner, Fabian; Sato, Takeshi; Ishikawa, Kenichi L; Burgdörfer, Joachim
2016-01-01
The accurate description of the non-linear response of many-electron systems to strong-laser fields remains a major challenge. Methods that bypass the unfavorable exponential scaling with particle number are required to address larger systems. In this paper we present a fully three-dimensional implementation of the time-dependent two-particle reduced density matrix (TD-2RDM) method for many-electron atoms. We benchmark this approach by a comparison with multi-configurational time-dependent Hartree-Fock (MCTDHF) results for the harmonic spectra of beryllium and neon. We show that the TD-2RDM is very well-suited to describe the non-linear atomic response and to reveal the influence of electron-correlation effects.
Time-dependent local spin density approximation study of Luttinger liquids
Lipparini, E.; Zobele, G.
2011-08-01
We perform a time-dependent local spin density approximation (TDLSDA) study of one-dimensional Fermions with a contact interaction. We show that the simple TDLSDA approximation provides an exact description for density and spin density modes and conductance G in one-dimensional quantum wires, by establishing a general equivalence between TDSLDA and Tomonaga-Luttinger model for the elementary excitation spectra in one-dimensional Fermi systems. The role of interaction effects is carefully analyzed especially in relation to the problem of the universality of the result G=2e2/h for the conductance of one-dimensional systems. Finally our results are in good agreement with the available experimental data on the one-dimensional plasmon dispersion, and conductance in GaAs quantum wires.
Asymmetric nuclear matter studied by time-dependent local isospin density approximation
Lipparini, Enrico; Pederiva, Francesco
2013-08-01
The dynamic response of asymmetric nuclear matter is studied by means of a time-dependent local isospin density approximation (TDLIDA) approach. Calculations are based on a local density energy functional derived by an auxiliary field diffusion Monte Carlo (AFDMC) calculation of bulk nuclear matter. Three types of excited states emerge: collective states, a continuum of quasiparticle-quasihole excitations and unstable solutions. These states are analyzed and discussed for different values of the nuclear density ρ and isospin asymmetry ξ=(N-Z)/A. An analytical expression of the compressibility as a function of ρ and ξ is derived which shows explicitly an instability of the neutron matter around ρ≃0.09 fm-3 when a small fraction of protons are added to the system.
Two-component hybrid time-dependent density functional theory within the Tamm-Dancoff approximation
Energy Technology Data Exchange (ETDEWEB)
Kühn, Michael [Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe (Germany); Weigend, Florian, E-mail: florian.weigend@kit.edu [Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe (Germany); Institut für Nanotechnologie, Karlsruher Institut für Technologie, Postfach 3640, 76021 Karlsruhe (Germany)
2015-01-21
We report the implementation of a two-component variant of time-dependent density functional theory (TDDFT) for hybrid functionals that accounts for spin-orbit effects within the Tamm-Dancoff approximation (TDA) for closed-shell systems. The influence of the admixture of Hartree-Fock exchange on excitation energies is investigated for several atoms and diatomic molecules by comparison to numbers for pure density functionals obtained previously [M. Kühn and F. Weigend, J. Chem. Theory Comput. 9, 5341 (2013)]. It is further related to changes upon switching to the local density approximation or using the full TDDFT formalism instead of TDA. Efficiency is demonstrated for a comparably large system, Ir(ppy){sub 3} (61 atoms, 1501 basis functions, lowest 10 excited states), which is a prototype molecule for organic light-emitting diodes, due to its “spin-forbidden” triplet-singlet transition.
On the calculation of Δ for electronic excitations in time-dependent density-functional theory
Myneni, Hemanadhan; Casida, Mark E.
2017-04-01
Excited states are often treated within the context of time-dependent (TD) density-functional theory (DFT), making it important to be able to assign the excited spin-state symmetry. While there is universal agreement on how Δ , the difference between for ground and excited states, should be calculated in a wave-function-like formalism such as the Tamm-Dancoff approximation (TDA), confusion persists as to how to determine the spin-state symmetry of excited states in TD-DFT. We try to clarify the origins of this confusion by examining various possibilities for the parameters (σ1 ,σ2) in the formula
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
Correlated electron dynamics and memory in time-dependent density functional theory
Energy Technology Data Exchange (ETDEWEB)
Thiele, Mark
2009-07-28
Time-dependent density functional theory (TDDFT) is an exact reformulation of the time-dependent many-electron Schroedinger equation, where the problem of many interacting electrons is mapped onto the Kohn-Sham system of noninteracting particles which reproduces the exact electronic density. In the Kohn-Sham system all non-classical many-body effects are incorporated in the exchange-correlation potential which is in general unknown and needs to be approximated. It is the goal of this thesis to investigate the connection between memory effects and correlated electron dynamics in strong and weak fields. To this end one-dimensional two-electron singlet systems are studied. At the same time these systems include the onedimensional helium atom model, which is an established system to investigate the crucial effects of correlated electron dynamics in external fields. The studies presented in this thesis show that memory effects are negligible for typical strong field processes. Here the approximation of the spatial nonlocality is of primary importance. For the photoabsorption spectra on the other hand the neglect of memory effects leads to qualitative and quantitative errors, which are shown to be connected to transitions of double excitation character. To develop a better understanding of the conditions under which memory effects become important quantum fluid dynamics has been found to be especially suitable. It represents a further exact reformulation of the quantum mechanic many-body problem which is based on hydrodynamic quantities such as density and velocity. Memory effects are shown to be important whenever the velocity field develops strong gradients and dissipative effects contribute. (orig.)
Tenkès, Lucille-Marie; Hollerbach, Rainer; Kim, Eun-jin
2017-12-01
A probabilistic description is essential for understanding growth processes in non-stationary states. In this paper, we compute time-dependent probability density functions (PDFs) in order to investigate stochastic logistic and Gompertz models, which are two of the most popular growth models. We consider different types of short-correlated multiplicative and additive noise sources and compare the time-dependent PDFs in the two models, elucidating the effects of the additive and multiplicative noises on the form of PDFs. We demonstrate an interesting transition from a unimodal to a bimodal PDF as the multiplicative noise increases for a fixed value of the additive noise. A much weaker (leaky) attractor in the Gompertz model leads to a significant (singular) growth of the population of a very small size. We point out the limitation of using stationary PDFs, mean value and variance in understanding statistical properties of the growth in non-stationary states, highlighting the importance of time-dependent PDFs. We further compare these two models from the perspective of information change that occurs during the growth process. Specifically, we define an infinitesimal distance at any time by comparing two PDFs at times infinitesimally apart and sum these distances in time. The total distance along the trajectory quantifies the total number of different states that the system undergoes in time, and is called the information length. We show that the time-evolution of the two models become more similar when measured in units of the information length and point out the merit of using the information length in unifying and understanding the dynamic evolution of different growth processes.
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.
2012-06-01
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.
Self-consistent RPA and the time-dependent density matrix approach
Energy Technology Data Exchange (ETDEWEB)
Schuck, P. [Institut de Physique Nucleaire, Orsay (France); CNRS et Universite Joseph Fourier, Laboratoire de Physique et Modelisation des Milieux Condenses, Grenoble (France); Tohyama, M. [Kyorin University School of Medicine, Mitaka, Tokyo (Japan)
2016-10-15
The time-dependent density matrix (TDDM) or BBGKY (Bogoliubov, Born, Green, Kirkwood, Yvon) approach is decoupled and closed at the three-body level in finding a natural representation of the latter in terms of a quadratic form of two-body correlation functions. In the small amplitude limit an extended RPA coupled to an also extended second RPA is obtained. Since including two-body correlations means that the ground state cannot be a Hartree-Fock state, naturally the corresponding RPA is upgraded to Self-Consistent RPA (SCRPA) which was introduced independently earlier and which is built on a correlated ground state. SCRPA conserves all the properties of standard RPA. Applications to the exactly solvable Lipkin and the 1D Hubbard models show good performances of SCRPA and TDDM. (orig.)
Time-dependent spin-density-functional-theory description of He+-He collisions
Baxter, Matthew; Kirchner, Tom; Engel, Eberhard
2017-09-01
Theoretical total cross-section results for all ionization and capture processes in the He+-He collision system are presented in the approximate impact energy range of 10-1000 keV/amu. Calculations were performed within the framework of time-dependent spin-density functional theory. The Krieger-Li-Iafrate approximation was used to determine an accurate exchange-correlation potential in the exchange-only limit. The results of two models, one where electron translation factors in the orbitals used to calculate the potential are ignored and another where partial electron translation factors are included, are compared with available experimental data as well as a selection of previous theoretical calculations.
Optical conductivity of magnetized warm dense matter using time-dependent density functional theory
Jensen, Daniel; Baczewski, Andrew; Cangi, Attila; Hansen, Stephanie
2017-10-01
In magnetized liner inertial fusion (MagLIF), matter is subjected to 10-30 T magnetic fields that are then flux compressed to strengths greater than 1 kT. The determination of transport properties in such extreme fields and the warm dense regime are of vital importance to experimental design. We show how time-dependent density functional theory (TDDFT) can be used to extract optical conductivities in and beyond the linear response regime. Building on work studying scalar linear perturbations to warm dense matter, we present the necessary theoretical modifications as well as some preliminary results. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia LLC, a wholly owned subsidiary of Honeywell International Inc. for the U.S. Department of Energy's National Nuclear S.
Rebolini, Elisa
2015-01-01
We present a range-separated linear-response time-dependent density-functional theory (TDDFT) which combines a density-functional approximation for the short-range response kernel and a frequency-dependent second-order Bethe-Salpeter approximation for the long-range response kernel. This approach goes beyond the adiabatic approximation usually used in linear-response TDDFT and aims at improving the accuracy of calculations of electronic excitation energies of molecular systems. A detailed derivation of the frequency-dependent second-order Bethe-Salpeter correlation kernel is given using many-body Green-function theory. Preliminary tests of this range-separated TDDFT method are presented for the calculation of excitation energies of four small molecules: N2, CO2, H2CO, and C2H4. The results suggest that the addition of the long-range second-order Bethe-Salpeter correlation kernel overall slightly improves the excitation energies.
Time-dependent density functional theory for ion diffusion in electrochemical systems.
Jiang, Jian; Cao, Dapeng; Jiang, De-en; Wu, Jianzhong
2014-07-16
We introduce a generic form of time-dependent density functional theory (TDDFT) to describe ion diffusion in electrochemical systems to account for steric effects and electrostatic correlations neglected in the Poisson-Nernst-Planck equations. An efficient numerical algorithm is proposed to analyze the charging kinetics of electric double layers in model electrochemical systems that consist of spherical ions in a dielectric continuum confined between two planar electrodes. By comparing the theoretical predictions from TDDFT and conventional electrokinetic methods for constant-voltage charging of the model electrochemical cells, we demonstrate that thermodynamic non-ideality plays a pivotal role in electrodiffusion even at relatively low electrolyte concentrations, and this effect cannot be captured by the lattice-gas model for the excluded volume effects. In particular, TDDFT predicts 'wave-like' variation of the ionic density profiles that has not been identified in previous investigations. At conditions where there are no significant correlations between electric double layers from opposite electrodes, the charging kinetics follows an exponential behavior with a linear dependence of the relaxation time on the cell thickness in excellent agreement with the equivalent circuit model. However, the conventional electrokinetic model breaks down when the electrodes are at small separation, in particular for systems with low ionic strength or high charging voltage. We also find that ionic screening retards the charging kinetics at low salt concentrations, but has the opposite effect at large salt concentrations.
Hu, Chunping; Sugino, Osamu; Watanabe, Kazuyuki
2014-02-01
The Tamm-Dancoff approximation (TDA), widely used in physics to decouple excitations and de-excitations, is well known to be good for the calculation of excitation energies but not for oscillator strengths. In particular, the sum rule is violated in the latter case. The same concern arises within the TDA in the calculation of nonadiabatic couplings (NACs) by time-dependent density functional theory (TDDFT), due to the similarities in the TDDFT formulations of NACs and oscillator strengths [C. Hu, H. Hirai, and O. Sugino, J. Chem. Phys. 127, 064103 (2007)]. In this study, we present a systematic evaluation of the performance of TDDFT/TDA for the calculation of NACs. In the cases we considered, including a variety of systems possessing Jahn-Teller and Renner-Teller intersections, as well as an example with accidental conical intersections, it is found that the TDDFT/TDA performs better than the full TDDFT, contrary to the conjecture that the TDA might cause the NAC results to deteriorate and violate the sum rule. The surprisingly good performance of the TDA for NACs is probably because the TDA can partially compensate for the local-density-approximation error and give better excitation energies in the vicinity of intersections of potential energy surfaces. Our study also shows that it is important to use the TDA based on the rigorous full-TDDFT formulation of NACs, instead of using it based on an alternative approximate formulation.
Two-electron Rabi oscillations in real-time time-dependent density-functional theory.
Habenicht, Bradley F; Tani, Noriyuki P; Provorse, Makenzie R; Isborn, Christine M
2014-11-14
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 S0 state and the doubly-excited S2 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.
Fuks, J I
2013-01-01
We show that an asymmetric two-fermion two-site Hubbard model illustrates the essential features of long-range charge-transfer dynamics in a real-space molecule. We apply a resonant field that transfers one fermion from one site to the other. Via constrained search we find the exact ground-state exchange-correlation functional, and use it to propagate the Kohn-Sham system, giving the first "adiabatically-exact" calculation of time-resolved charge-transfer. This propagation fails to properly transfer charge. We analyze why by comparing the exact and adiabatically-exact potentials and discuss the role of the derivative discontinuity. The implication for real-space molecules is that even the best possible adiabatic approximation, despite capturing non-local step features relevant to dissociation and charge-transfer excitations, cannot capture fully time-resolved charge-transfer dynamics.
Directory of Open Access Journals (Sweden)
Austin J Privett
Full Text Available To elucidate microscopic details of proton cancer therapy (PCT, we apply the simplest-level electron nuclear dynamics (SLEND method to H+ + (H2O1-6 at ELab = 100 keV. These systems are computationally tractable prototypes to simulate water radiolysis reactions-i.e. the PCT processes that generate the DNA-damaging species against cancerous cells. To capture incipient bulk-water effects, ten (H2O1-6 isomers are considered, ranging from quasi-planar/multiplanar (H2O1-6 to "smallest-drop" prism and cage (H2O6 structures. SLEND is a time-dependent, variational, non-adiabatic and direct method that adopts a nuclear classical-mechanics description and an electronic single-determinantal wavefunction in the Thouless representation. Short-time SLEND/6-31G* (n = 1-6 and /6-31G** (n = 1-5 simulations render cluster-to-projectile 1-electron-transfer (1-ET total integral cross sections (ICSs and 1-ET probabilities. In absolute quantitative terms, SLEND/6-31G* 1-ET ICS compares satisfactorily with alternative experimental and theoretical results only available for n = 1 and exhibits almost the same accuracy of the best alternative theoretical result. SLEND/6-31G** overestimates 1-ET ICS for n = 1, but a comparable overestimation is also observed with another theoretical method. An investigation on H+ + H indicates that electron direct ionization (DI becomes significant with the large virtual-space quasi-continuum in large basis sets; thus, SLEND/6-31G** 1-ET ICS is overestimated by DI contributions. The solution to this problem is discussed. In relative quantitative terms, both SLEND/6-31* and /6-31G** 1-ET ICSs precisely fit into physically justified scaling formulae as a function of the cluster size; this indicates SLEND's suitability for predicting properties of water clusters with varying size. Long-time SLEND/6-31G* (n = 1-4 simulations predict the formation of the DNA-damaging radicals H, OH, O and H3O. While "smallest-drop" isomers are included, no
Energy Technology Data Exchange (ETDEWEB)
Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue; Govind, Niranjan; Yang, Chao
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.
Hofmann-Mees, D; Appel, H; Di Ventra, M; Kümmel, S
2013-11-21
We developed an approach for calculating excitation-energy transfer times in supermolecular arrangements based on stochastic time-dependent density functional theory (STDDFT). The combination of real-time propagation and the stochastic Schrödinger equation with a Kohn-Sham Hamiltonian allows for simulating how an excitation spreads through an assembly of molecular systems. The influence that approximations, such as the dipole-dipole coupling approximation of Förster theory, have on energy-transfer times can be checked explicitly. As a first application of our approach we investigate a light-harvesting-inspired model ring system, calculating the time it takes for an excitation to travel from one side of the ring to the opposite side under ideal and perturbed conditions. Among other things we find that completely removing a molecule from the ring may inhibit energy transfer less than having an energetically detuned molecule in the ring. In addition, Förster's dipole coupling approximation may noticeably overestimate excitation-energy transfer efficiency.
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.
Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue; Govind, Niranjan; Yang, Chao
2017-12-01
We present two efficient iterative algorithms for solving the linear response eigenvalue 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 an eigenvalue problem that involves the product of two matrices M and K. We show that, because MK is self-adjoint with respect to the inner product induced by the matrix K, 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. We show that the other component of the eigenvector can be easily recovered in an inexpensive postprocessing procedure. As a result, the algorithms we present here become more efficient than existing methods that try to approximate both components of the eigenvectors simultaneously. In particular, our numerical experiments demonstrate that the new algorithms presented here consistently outperform the existing state-of-the-art Davidson type solvers by a factor of two in both solution time and storage.
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
Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory
DEFF Research Database (Denmark)
Olsen, Thomas; Thygesen, Kristian Sommer
2014-01-01
of the correlation hole characteristic of any local kernel. This new class of renormalized kernels gives a significantly better description of the short-range correlations in covalent bonds compared to the random phase approximation (RPA) and yields a fourfold improvement of RPA binding energies in both molecules......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...... and solids. We also consider examples of barrier heights in chemical reactions, molecular adsorption, and graphene interacting with metal surfaces, which are three examples where the RPA has been successful. In these cases, the renormalized kernel provides results that are of equal quality or even slightly...
Liao, Sheng-Lun; Ho, Tak-San; Rabitz, Herschel; Chu, Shih-I.
2017-06-01
A long-standing challenge in the time-dependent density functional theory is to efficiently solve the exact time-dependent optimized effective potential (TDOEP) integral equation derived from orbital-dependent functionals, especially for the study of nonadiabatic dynamics in time-dependent external fields. In this Letter, we formulate a completely equivalent time-local TDOEP equation that admits a unique real-time solution in terms of time-dependent Kohn-Sham and effective memory orbitals. The time-local formulation is numerically implemented, with the incorporation of exponential memory loss to address the unaccounted for correlation component in the exact-exchange-only functional, to enable the study of the many-electron dynamics of a one-dimensional hydrogen chain. It is shown that the long time behavior of the electric dipole converges correctly and the zero-force theorem is fulfilled in the current implementation.
Romaniello, P; de Boeij, PL
2005-01-01
We included relativistic effects in the formulation of the time-dependent current-density-functional theory for the calculation of linear response properties of metals [P. Romaniello and P. L. de Boeij, Phys. Rev. B (to be published)]. We treat the dominant scalar-relativistic effects using the
Sato, Yukio; Kono, Hirohiko; Koseki, Shiro; Fujimura, Yuichi
2003-07-02
We theoretically investigated the dynamics of structural deformations of CO(2) and its cations in near-infrared intense laser fields (approximately 10(15) W cm(-2)) by using the time-dependent adiabatic state approach. To obtain "field-following" adiabatic potentials for nuclear dynamics, the electronic Hamiltonian including the interaction with the instantaneous laser electric field is diagonalized by the multiconfiguration self-consistent-field molecular orbital method. In the CO(2) and CO(2+) stages, ionization occurs before the field intensity becomes high enough to deform the molecule. In the CO(2)(2+) stage, simultaneous symmetric two-bond stretching occurs as well as one-bond stretching. Two-bond stretching is induced by an intense field in the lowest time-dependent adiabatic state |1> of CO(2)(2+), and this two-bond stretching is followed by the occurrence of a large-amplitude bending motion mainly in the second-lowest adiabatic state |2> nonadiabatically created at large internuclear distances by the field from |1>. It is concluded that the experimentally observed stretched and bent structure of CO(2)(3+) just before Coulomb explosions originates from the structural deformation of CO(2)(2+). We also show in this report that the concept of "optical-cycle-averaged potential" is useful for designing schemes to control molecular (reaction) dynamics, such as dissociation dynamics of CO(2), in intense fields. The present approach is simple but has wide applicability for analysis and prediction of electronic and nuclear dynamics of polyatomic molecules in intense laser fields.
Kawashita, Y; Nakatsukasa, T; Yabana, K
2009-02-11
We have developed a simulation method to describe three-dimensional dynamics of electrons and ions in a molecule based on the time-dependent density-functional theory. We solve the time-dependent Kohn-Sham equation for electrons employing the real-space and real-time method, while the ion dynamics are described in classical mechanics by the Ehrenfest method. For an efficient calculation in massively parallel computers, the code is parallelized dividing the spatial grid points. We apply the method to the Coulomb explosion of the H(2)S molecule under an intense and ultrashort laser pulse and investigate the mechanism of the process.
Truncation scheme of time-dependent density-matrix approach II
Energy Technology Data Exchange (ETDEWEB)
Tohyama, Mitsuru [Kyorin University School of Medicine, Mitaka, Tokyo (Japan); Schuck, Peter [Institut de Physique Nucleaire, IN2P3-CNRS, Universite Paris-Sud, Orsay (France); Laboratoire de Physique et de Modelisation des Milieux Condenses, CNRS et Universite Joseph Fourier, Grenoble (France)
2017-09-15
A truncation scheme of the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy for reduced density matrices, where a three-body density matrix is approximated by two-body density matrices, is improved to take into account a normalization effect. The truncation scheme is tested for the Lipkin model. It is shown that the obtained results are in good agreement with the exact solutions. (orig.)
Carty, G. J.; Hampshire, D. P.
2008-01-01
In polycrystalline superconducting materials optimized for high critical current density (JC) in high magnetic fields, the mechanism that determines JC has long remained uncertain because of the complicated manner in which the fluxon-fluxon and fluxon-microstructure forces combine. In this work, the time-dependent Ginzburg-Landau equations are used to produce visualizations of fluxons at JC that show the disorder in the pinned part of the flux-line lattice and the motion of those fluxons alon...
Wierzcholski, Krzysztof
2014-01-01
The present paper is concerned with the calculation of the human hip joint parameters for periodic, stochastic unsteady, motion with asymmetric probability density function for gap height. The asymmetric density function indicates that the stochastic probabilities of gap height decreasing are different in comparison with the probabilities of the gap height increasing. The models of asymmetric density functions are considered on the grounds of experimental observations. Some methods are proposed for calculation of pressure distributions and load carrying capacities for unsteady stochastic conditions in a super thin layer of biological synovial fluid inside the slide biobearing gap limited by a spherical bone acetabulum. Numerical calculations are performed in Mathcad 12 Professional Program, by using the method of finite differences. This method assures stability of numerical solutions of partial differential equations and gives proper values of pressure and load carrying capacity forces occurring in human hip joints.
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.
Energy Technology Data Exchange (ETDEWEB)
Baczewski, Andrew David; Shulenburger, Luke; Desjarlais, Michael Paul; Magyar, Rudolph J.
2014-02-01
In recent years, DFT-MD has been shown to be a useful computational tool for exploring the properties of WDM. These calculations achieve excellent agreement with shock compression experiments, which probe the thermodynamic parameters of the Hugoniot state. New X-ray Thomson Scattering diagnostics promise to deliver independent measurements of electronic density and temperature, as well as structural information in shocked systems. However, they require the development of new levels of theory for computing the associated observables within a DFT framework. The experimentally observable x-ray scattering cross section is related to the electronic density-density response function, which is obtainable using TDDFT - a formally exact extension of conventional DFT that describes electron dynamics and excited states. In order to develop a capability for modeling XRTS data and, more generally, to establish a predictive capability for rst principles simulations of matter in extreme conditions, real-time TDDFT with Ehrenfest dynamics has been implemented in an existing PAW code for DFT-MD calculations. The purpose of this report is to record implementation details and benchmarks as the project advances from software development to delivering novel scienti c results. Results range from tests that establish the accuracy, e ciency, and scalability of our implementation, to calculations that are veri ed against accepted results in the literature. Aside from the primary XRTS goal, we identify other more general areas where this new capability will be useful, including stopping power calculations and electron-ion equilibration.
Farzanehpour, M.; Tokatly, I. V.
2014-11-01
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.
Krawczyk, Przemysław
2015-05-01
The absorption and emission spectra of three azo sulfonamide compounds in different solvents were investigated theoretically by using response functions combined with density functional theory (DFT), while the solvent effect on the structure and the electronic transitions was determined using the integral equation formalism for the polarizable continuum model (IEF-PCM). The results show that the applied different exchange-correlation functionals can reproduce the experimental values well. DFT calculations of the title compounds showed that the H-bond formed between the solute and solvent molecules is one of the major causes of the reversible solvatochromism observed in measured spectra. This is due to a better stabilization of the neutral form than the zwitterionic form in the polar protic solvents, which is characteristic of the hypsochromic shift. On the other hand, the molecules considered exhibit a monotonic behavior regarding the polarity of the low-lying excited state (Δμg-CT) as a function of the solvent polarity. This dependence occurs in the case of the positive solvatochromism and confirms the thesis regarding the H-bond solute-solvent interactions. Theoretically determined values of the two-photon cross section revealed that the (σOF(2)) shows similar trends with changes in λabs, in contrast to values. In conclusion, the results demonstrate that the investigated molecules can be used successfully as fluorochromes in bioimaging.
Carty, George J.; Hampshire, Damian P.
2008-05-01
In polycrystalline superconducting materials optimized for high critical current density (JC) in high magnetic fields, the mechanism that determines JC has long remained uncertain because of the complicated manner in which the fluxon-fluxon and fluxon-microstructure forces combine. In this work, the time-dependent Ginzburg-Landau equations are used to produce visualizations of fluxons at JC that show the disorder in the pinned part of the flux-line lattice and the motion of those fluxons along grain boundaries that cause dissipation. Calculated values of JC are consistent with experimental data.
Energy Technology Data Exchange (ETDEWEB)
Maitra, Neepa [Hunter College City University of New York, New York, NY (United States)
2016-07-14
This project investigates the accuracy of currently-used functionals in time-dependent density functional theory, which is today routinely used to predict and design materials and computationally model processes in solar energy conversion. The rigorously-based electron-ion dynamics method developed here sheds light on traditional methods and overcomes challenges those methods have. The fundamental research undertaken here is important for building reliable and practical methods for materials discovery. The ultimate goal is to use these tools for the computational design of new materials for solar cell devices of high efficiency.
Covington, Cody; Hartig, Kara; Russakoff, Arthur; Kulpins, Ryan; Varga, Kálmán
2017-05-01
Time-dependent density-functional theory was employed to study the effects of proton and α -particle radiation on uracil and adenine. This method has the advantage of treating nuclear motion and electronic motion simultaneously, allowing for the study of electronic excitation, charge transfer, ionization, and nuclear motion. Particle energies were surveyed in the range of 15-500 keV for protons and 100-2000 keV for α particles in conjunction with impact points both on and off carbon bonds in order to investigate the electron and nuclear dynamics of irradiated molecules and the form and quantity of transferred energy. The stopping power, energy transferred, and ionization were found, and the relationship between incident particle energy and electron density of the target molecule was characterized for proton and α -particle radiation incident on adenine and uracil.
Enqvist, Kari; Kasuya, Shinta; Mazumdar, Anupam
2003-03-07
We propose that the inflaton is coupled to ordinary matter only gravitationally and that it decays into a completely hidden sector. In this scenario both baryonic and dark matter originate from the decay of a flat direction of the minimal supersymmetric standard model, which is shown to generate the desired adiabatic perturbation spectrum via the curvaton mechanism. The requirement that the energy density along the flat direction dominates over the inflaton decay products fixes the flat direction almost uniquely. The present residual energy density in the hidden sector is typically shown to be small.
Pastore, Mariachiara; Assfeld, Xavier; Mosconi, Edoardo; Monari, Antonio; Etienne, Thibaud
2017-07-01
We report a theoretical study on the analysis of the relaxed one-particle difference density matrix characterizing the passage from the ground to the excited state of a molecular system, as obtained from time-dependent density functional theory. In particular, this work aims at using the physics contained in the so-called Z-vector, which differentiates between unrelaxed and relaxed difference density matrices to analyze excited states' nature. For this purpose, we introduce novel quantum-mechanical quantities, based on the detachment/attachment methodology, for analysing the Z-vector transformation for different molecules and density functional theory functionals. A derivation pathway of these novel descriptors is reported, involving a numerical integration to be performed in the Euclidean space on the density functions. This topological analysis is then applied to two sets of chromophores, and the correlation between the level of theory and the behavior of our descriptors is properly rationalized. In particular, the effect of range-separation on the relaxation amplitude is discussed. The relaxation term is finally shown to be system-specific (for a given level of theory) and independent of the number of electrons (i.e., the relaxation amplitude is not simply the result of a collective phenomenon).
Serra, Ll.; Barranco, M.; Emperador, A.; Pi, M.; Lipparini, E.
1999-06-01
The longitudinal dipole response of a quantum dot has been calculated in the far-infrared regime using local-spin-density-functional theory. We have studied the coupling between the collective spin and density modes as a function of the magnetic field. We have found that the spin dipole mode and single-particle excitations have a sizable overlap, and that the magnetoplasmon modes can be excited by the dipole spin operator if the dot is spin polarized. The frequency of the dipole spin edge mode presents an oscillation which is clearly filling factor (ν) related. We have found that the spin dipole mode is especially soft for even-ν values. Results for selected numbers of electrons and confining potentials are discussed.
Directory of Open Access Journals (Sweden)
Muhammad Mus-’ab Anas
2015-01-01
Full Text Available This paper presents a systematic study of the absorption spectrum of various sizes of small hydrogenated silicon quantum dots of quasi-spherical symmetry using the time-dependent density functional theory (TDDFT. In this study, real-time and real-space implementation of TDDFT involving full propagation of the time-dependent Kohn-Sham equations were used. The experimental results for SiH4 and Si5H12 showed good agreement with other earlier calculations and experimental data. Then these calculations were extended to study larger hydrogenated silicon quantum dots with diameter up to 1.6 nm. It was found that, for small quantum dots, the absorption spectrum is atomic-like while, for relatively larger (1.6 nm structure, it shows bulk-like behavior with continuous plateau with noticeable peak. This paper also studied the absorption coefficient of silicon quantum dots as a function of their size. Precisely, the dependence of dot size on the absorption threshold is elucidated. It was found that the silicon quantum dots exhibit direct transition of electron from HOMO to LUMO states; hence this theoretical contribution can be very valuable in discerning the microscopic processes for the future realization of optoelectronic devices.
Sander, Tobias; Kresse, Georg
2017-02-01
Linear optical properties can be calculated by solving the time-dependent density functional theory equations. Linearization of the equation of motion around the ground state orbitals results in the so-called Casida equation, which is formally very similar to the Bethe-Salpeter equation. Alternatively one can determine the spectral functions by applying an infinitely short electric field in time and then following the evolution of the electron orbitals and the evolution of the dipole moments. The long wavelength response function is then given by the Fourier transformation of the evolution of the dipole moments in time. In this work, we compare the results and performance of these two approaches for the projector augmented wave method. To allow for large time steps and still rely on a simple difference scheme to solve the differential equation, we correct for the errors in the frequency domain, using a simple analytic equation. In general, we find that both approaches yield virtually indistinguishable results. For standard density functionals, the time evolution approach is, with respect to the computational performance, clearly superior compared to the solution of the Casida equation. However, for functionals including nonlocal exchange, the direct solution of the Casida equation is usually much more efficient, even though it scales less beneficial with the system size. We relate this to the large computational prefactors in evaluating the nonlocal exchange, which renders the time evolution algorithm fairly inefficient.
Goings, Joshua J; Li, Xiaosong
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.
Hellgren, M
2013-01-01
We present a detailed study of the exact-exchange (EXX) kernel of time-dependent density functional theory with an emphasis on its discontinuity at integer particle numbers. It was recently found that this exact property leads to sharp peaks and step features in the kernel that diverge in the dissociation limit of diatomic systems [Hellgren and Gross, Phys. Rev. A, 022514 (2012)]. To further analyze the discontinuity of the kernel we here make use of two different approximations to the EXX kernel: the PGG approximation and a common energy denominator approximation (CEDA). It is demonstrated that whereas the PGG approximation neglects the discontinuity the CEDA includes it explicitly. By studying model molecular systems it is shown that the so-called field counter-acting effect in the density functional description of molecular chains can be viewed in terms of the discontinuity of the static kernel. The role of the frequency dependence is also investigated, highlighting its importance for long-range charge tra...
Energy Technology Data Exchange (ETDEWEB)
Kühn, Michael [Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe (Germany); Weigend, Florian, E-mail: florian.weigend@kit.edu [Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe (Germany); Institut für Nanotechnologie, Karlsruher Institut für Technologie, Postfach 3640, 76021 Karlsruhe (Germany)
2014-12-14
“Spin-forbidden” transitions are calculated for an eight-membered set of iridium-containing candidate molecules for organic light-emitting diodes (OLEDs) using two-component time-dependent density functional theory. Phosphorescence lifetimes (obtained from averaging over relevant excitations) are compared to experimental data. Assessment of parameters like non-distorted and distorted geometric structures, density functionals, relativistic Hamiltonians, and basis sets was done by a thorough study for Ir(ppy){sub 3} focussing not only on averaged phosphorescence lifetimes, but also on the agreement of the triplet substate structure with experimental data. The most favorable methods were applied to an eight-membered test set of OLED candidate molecules; Boltzmann-averaged phosphorescence lifetimes were investigated concerning the convergence with the number of excited states and the changes when including solvent effects. Finally, a simple model for sorting out molecules with long averaged phosphorescence lifetimes is developed by visual inspection of computationally easily achievable one-component frontier orbitals.
National Research Council Canada - National Science Library
Pachter, Ruth; Nguyen, Kiet A; Day, Paul N
2007-01-01
We report one- and two-photon absorption excitation energies and cross sections for a series of 7-aminocoumarins using time-dependent density functional theory with various basis sets and functionals...
Rombouts, J.A.; Ehlers, A.W.; Lammertsma, K.
2017-01-01
An analytical method is presented that provides quantitative insight into light-driven electron density rearrangement using the output of standard time-dependent density functional theory (TD-DFT) computations on molecular compounds. Using final and initial electron densities for photochemical
Xu, Xuefei; Yang, Ke R; Truhlar, Donald G
2014-05-13
Conventional time-dependent density functional theory (TDDFT) is based on a closed-shell Kohn-Sham (KS) singlet ground state with the adiabatic approximation, using either linear response (KS-LR) or the Tamm-Dancoff approximation (KS-TDA); these methods can only directly predict singly excited states. This deficiency can be overcome by using a triplet state as the reference in the KS-TDA approximation and "exciting" the singlet by a spin flip (SF) from the triplet; this is the method suggested by Krylov and co-workers, and we abbreviate this procedure as SF-KS-TDA. SF-KS-TDA can be applied either with the original collinear kernel of Krylov and co-workers or with a noncollinear kernel, as suggested by Wang and Ziegler. The SF-KS-TDA method does bring some new practical difficulties into play, but it can at least formally model doubly excited states and states with double-excitation character, so it might be more useful than conventional TDDFT (both KS-LR and KS-TDA) for photochemistry if these additional difficulties can be surmounted and if it is accurate with existing approximate exchange-correlation functionals. In the present work, we carried out calculations specifically designed to understand better the accuracy and limitations of the conventional TDDFT and SF-KS-TDA methods; we did this by studying closed-shell atoms and closed-shell monatomic cations because they provide a simple but challenging testing ground for what we might expect in studying the photochemistry of molecules with closed-shell ground states. To test their accuracy, we applied conventional KS-LR and KS-TDA and 18 versions of SF-KS-TDA (nine collinear and nine noncollinear) to the same set of vertical excitation energies (including both Rydberg and valence excitations) of Be, B(+), Ne, Na(+), Mg, and Al(+). We did this for 10 exchange-correlation functionals of various types, both local and nonlocal. We found that the GVWN5 and M06 functionals with nonlocal kernels in spin-flip calculations
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.
Partovi-Azar, Pouya; Kaghazchi, Payam
2017-04-15
We report on real-time time-dependent density functional theory calculations on direction-dependent electron and hole transfer processes in molecular systems. As a model system, we focus on α-sulfur. It is shown that time scale of the electron transfer process from a negatively charged S8 molecule to a neighboring neutral monomer is comparable to that of a strong infrared-active molecular vibrations of the dimer with one negatively charged monomer. This results in a strong coupling between the electrons and the nuclei motion which eventually leads to S8 ring opening before the electron transfer process is completed. The open-ring structure is found to be stable. The similar infrared-active peak in the case of hole transfer, however, is shown to be very weak and hence no significant scattering by the nuclei is possible. The presented approach to study the charge transfer processes in sulfur has direct applications in the increasingly growing research field of charge transport in molecular systems. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.
Walkenhorst, Jessica; De Giovannini, Umberto; Castro, Alberto; Rubio, Angel
2016-05-01
Recent advances in laser technology allow us to follow electronic motion at its natural time-scale with ultra-fast time resolution, leading the way towards attosecond physics experiments of extreme precision. In this work, we assess the use of tailored pumps in order to enhance (or reduce) some given features of the probe absorption (for example, absorption in the visible range of otherwise transparent samples). This type of manipulation of the system response could be helpful for its full characterization, since it would allow us to visualize transitions that are dark when using unshaped pulses. In order to investigate these possibilities, we perform first a theoretical analysis of the non-equilibrium response function in this context, aided by one simple numerical model of the hydrogen atom. Then, we proceed to investigate the feasibility of using time-dependent density-functional theory as a means to implement, theoretically, this absorption-optimization idea, for more complex atoms or molecules. We conclude that the proposed idea could in principle be brought to the laboratory: tailored pump pulses can excite systems into light-absorbing states. However, we also highlight the severe numerical and theoretical difficulties posed by the problem: large-scale non-equilibrium quantum dynamics are cumbersome, even with TDDFT, and the shortcomings of state-of-the-art TDDFT functionals may still be serious for these out-of-equilibrium situations.
Energy Technology Data Exchange (ETDEWEB)
Morzan, Uriel N.; Ramírez, Francisco F.; Scherlis, Damián A., E-mail: damian@qi.fcen.uba.ar, E-mail: mcgl@qb.ffyb.uba.ar [Departamento de Química Inorgánica, Analítica y Química Física/INQUIMAE, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. II, Buenos Aires (C1428EHA) (Argentina); Oviedo, M. Belén; Sánchez, Cristián G. [Departamento de Matemática y Física, Facultad de Ciencias Químicas, INFIQC, Universidad Nacional de Córdoba, Ciudad Universitaria, X5000HUA Córdoba (Argentina); Lebrero, Mariano C. González, E-mail: damian@qi.fcen.uba.ar, E-mail: mcgl@qb.ffyb.uba.ar [Instituto de Química y Fisicoquímica Biológicas, IQUIFIB, CONICET (Argentina)
2014-04-28
This article presents a time dependent density functional theory (TDDFT) implementation to propagate the Kohn-Sham equations in real time, including the effects of a molecular environment through a Quantum-Mechanics Molecular-Mechanics (QM-MM) hamiltonian. The code delivers an all-electron description employing Gaussian basis functions, and incorporates the Amber force-field in the QM-MM treatment. The most expensive parts of the computation, comprising the commutators between the hamiltonian and the density matrix—required to propagate the electron dynamics—, and the evaluation of the exchange-correlation energy, were migrated to the CUDA platform to run on graphics processing units, which remarkably accelerates the performance of the code. The method was validated by reproducing linear-response TDDFT results for the absorption spectra of several molecular species. Two different schemes were tested to propagate the quantum dynamics: (i) a leap-frog Verlet algorithm, and (ii) the Magnus expansion to first-order. These two approaches were confronted, to find that the Magnus scheme is more efficient by a factor of six in small molecules. Interestingly, the presence of iron was found to seriously limitate the length of the integration time step, due to the high frequencies associated with the core-electrons. This highlights the importance of pseudopotentials to alleviate the cost of the propagation of the inner states when heavy nuclei are present. Finally, the methodology was applied to investigate the shifts induced by the chemical environment on the most intense UV absorption bands of two model systems of general relevance: the formamide molecule in water solution, and the carboxy-heme group in Flavohemoglobin. In both cases, shifts of several nanometers are observed, consistently with the available experimental data.
Mapping axonal density and average diameter using non-monotonic time-dependent gradient-echo MRI.
Nunes, Daniel; Cruz, Tomás L; Jespersen, Sune N; Shemesh, Noam
2017-04-01
White Matter (WM) microstructures, such as axonal density and average diameter, are crucial to the normal function of the Central Nervous System (CNS) as they are closely related with axonal conduction velocities. Conversely, disruptions of these microstructural features may result in severe neurological deficits, suggesting that their noninvasive mapping could be an important step towards diagnosing and following pathophysiology. Whereas diffusion based MRI methods have been proposed to map these features, they typically entail the application of powerful gradients, which are rarely 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-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 were here used as a simple model for the microstructure - and that, for axons parallel to the main magnetic field, the axonal density can be extracted. We then experimentally demonstrate in ex-vivo rat spinal cords that its different tracts - characterized by different microstructures - can be clearly contrasted using the MGE-derived maps. When the quantitative results are compared against ground-truth histology, they 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 a potential and usefulness of the approach to map underlying microstructures using a simple and time-efficient MRI sequence. We further show that a simple general-linear-model can predict the average axonal diameters from the four model parameters, and
Mapping axonal density and average diameter using non-monotonic time-dependent gradient-echo MRI
Nunes, Daniel; Cruz, Tomás L.; Jespersen, Sune N.; Shemesh, Noam
2017-04-01
White Matter (WM) microstructures, such as axonal density and average diameter, are crucial to the normal function of the Central Nervous System (CNS) as they are closely related with axonal conduction velocities. Conversely, disruptions of these microstructural features may result in severe neurological deficits, suggesting that their noninvasive mapping could be an important step towards diagnosing and following pathophysiology. Whereas diffusion based MRI methods have been proposed to map these features, they typically entail the application of powerful gradients, which are rarely 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-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 were here used as a simple model for the microstructure - and that, for axons parallel to the main magnetic field, the axonal density can be extracted. We then experimentally demonstrate in ex-vivo rat spinal cords that its different tracts - characterized by different microstructures - can be clearly contrasted using the MGE-derived maps. When the quantitative results are compared against ground-truth histology, they 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 a potential and usefulness of the approach to map underlying microstructures using a simple and time-efficient MRI sequence. We further show that a simple general-linear-model can predict the average axonal diameters from the four model parameters, and
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.
Density and adiabatic compressibility of the immiscible molten AgBr+LiCl mixture
Energy Technology Data Exchange (ETDEWEB)
Stepanov, Victor P. [Russian Academy of Sciences, Yekaterinburg (Russian Federation). Inst. of High-Temperature Electrochemistry; Ural Federal Univ., Yekaterinburg (Russian Federation); Kulik, Nina P. [Russian Academy of Sciences, Yekaterinburg (Russian Federation). Inst. of High-Temperature Electrochemistry
2017-07-01
The adiabatic compressibility, β, of the immiscible liquid mixture 0.52 LiCl+0.48 AgBr (the top of the miscibility gap) was experimentally investigated in the temperature range from the melting point to the critical mixing temperature using the sound velocity values, u, measured by the pulse method, and the density quantities, ρ, which were determined using the hydrostatic weight procedure based on the relationship β = u{sup -2}ρ{sup -1}. It is shown that the coefficients of the temperature dependencies for the compressibility and density of the upper and lower equilibrium phases have opposite signs because of the superposition of the intensity of the thermal motion of the ions and the change in the composition of the phases. The differences, Δβ and Δρ, in the magnitudes of the compressibility and density for the equilibrium phases decrease with temperature elevation. The temperature dependencies of the compressibility and density difference are described using the empirical equations Δβ ∼ (T{sub c}-T){sup 0.438} and Δρ ∼ (T{sub c}-T){sup 0.439}.
Directory of Open Access Journals (Sweden)
Guo-Jun Kang
2016-11-01
Full Text Available The electronic geometries and optical properties of two D-π-A type zinc porphyrin dyes (NCH3-YD2 and TPhe-YD were systematically investigated by density functional theory (DFT and time-dependent density functional theory (TD-DFT to reveal the origin of significantly altered charge transfer enhancement by changing the electron donor of the famous porphyrin-based sensitizer YD2-o-C8. The molecular geometries and photophysical properties of dyes before and after binding to the TiO2 cluster were fully investigated. From the analyses of natural bond orbital (NBO, extended charge decomposition analysis (ECDA, and electron density variations (Δρ between the excited state and ground state, it was found that the introduction of N(CH32 and 1,1,2-triphenylethene groups enhanced the intramolecular charge-transfer (ICT character compared to YD2-o-C8. The absorption wavelength and transition possess character were significantly influenced by N(CH32 and 1,1,2-triphenylethene groups. NCH3-YD2 with N(CH32 groups in the donor part is an effective way to improve the interactions between the dyes and TiO2 surface, light having efficiency (LHE, and free energy change (ΔGinject, which is expected to be an efficient dye for use in dye-sensitized solar cells (DSSCs.
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
Energy Technology Data Exchange (ETDEWEB)
Bowman, David N. [Department of Chemistry; Supercomputing Institute and Chemical Theory Center; University of Minnesota; Minneapolis; USA; Asher, Jason C. [Department of Chemistry; Supercomputing Institute and Chemical Theory Center; University of Minnesota; Minneapolis; USA; Fischer, Sean A. [William R. Wiley Environmental Molecular Sciences Laboratory; Pacific Northwest National Laboratory; P.O. Box 999; Richland; USA; Cramer, Christopher J. [Department of Chemistry; Supercomputing Institute and Chemical Theory Center; University of Minnesota; Minneapolis; USA; Govind, Niranjan [William R. Wiley Environmental Molecular Sciences Laboratory; Pacific Northwest National Laboratory; P.O. Box 999; Richland; USA
2017-01-01
Three
DEFF Research Database (Denmark)
Martinez, Jose Ignacio; García Lastra, Juan Maria; Lopez, M. J.
2010-01-01
The optical spectra of sandwich clusters formed by transition metal atoms (titanium, vanadium, and chromium) intercalated between parallel benzene molecules have been studied by time-dependent density functional theory (TDDFT) and many-body perturbation theory. Sandwiches with different number...
Valsson, O.; Filippi, Claudia; Casida, M.E.
2015-01-01
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
Wopperer, P.; Dinh, P. M.; Reinhard, P.-G.; Suraud, E.
2015-02-01
There are various ways to analyze the dynamical response of clusters and molecules to electromagnetic perturbations. Particularly rich information can be obtained from measuring the properties of electrons emitted in the course of the excitation dynamics. Such an analysis of electron signals covers observables such as total ionization, Photo-Electron Spectra (PES), Photoelectron Angular Distributions (PAD), and ideally combined PES/PAD. It has a long history in molecular physics and was increasingly used in cluster physics as well. Recent progress in the design of new light sources (high intensity, high frequency, ultra short pulses) opens new possibilities for measurements and thus has renewed the interest on these observables, especially for the analysis of various dynamical scenarios, well beyond a simple access to electronic density of states. This, in turn, has motivated many theoretical investigations of the dynamics of electronic emission for molecules and clusters up to such a complex and interesting system as C60. A theoretical tool of choice is here Time-Dependent Density Functional Theory (TDDFT) propagated in real time and on a spatial grid, and augmented by a Self-Interaction Correction (SIC). This provides a pertinent, robust, and efficient description of electronic emission including the detailed pattern of PES and PAD. A direct comparison between experiments and well founded elaborate microscopic theories is thus readily possible, at variance with more demanding observables such as for example fragmentation or dissociation cross sections. The purpose of this paper is to describe the theoretical tools developed on the basis of real-time and real-space TDDFT and to address in a realistic manner the analysis of electronic emission following irradiation of clusters and molecules by various laser pulses. After a general introduction, we shall present in a second part the available experimental results motivating such studies, starting from the simplest
Some Exact Results for the Schroedinger Wave Equation with a Time Dependent Potential
Campbell, Joel
2009-01-01
The time dependent Schroedinger equation with a time dependent delta function potential is solved exactly for many special cases. In all other cases the problem can be reduced to an integral equation of the Volterra type. It is shown that by knowing the wave function at the origin, one may derive the wave function everywhere. Thus, the problem is reduced from a PDE in two variables to an integral equation in one. These results are used to compare adiabatic versus sudden changes in the potential. It is shown that adiabatic changes in the p otential lead to conservation of the normalization of the probability density.
Some exact results for the Schroedinger wave equation with a time-dependent potential
Energy Technology Data Exchange (ETDEWEB)
Campbell, Joel [NASA Langley Research Center, MS 488, Hampton, VA 23681 (United States)], E-mail: joel.f.campbell@nasa.gov
2009-09-11
The time-dependent Schroedinger equation with a time-dependent delta function potential is solved exactly for many special cases. In all other cases the problem can be reduced to an integral equation of the Volterra type. It is shown that by knowing the wavefunction at the origin, one may derive the wavefunction everywhere. Thus, the problem is reduced from a PDE in two variables to an integral equation in one. These results are used to compare adiabatic versus sudden changes in the potential. It is shown that adiabatic changes in the potential lead to the conservation of the normalization of the probability density.
Flick, Johannes; Ruggenthaler, Michael; Appel, Heiko; Rubio, Angel
2015-12-15
The density-functional approach to quantum electrodynamics extends traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we numerically construct the exact electron-photon Kohn-Sham potentials for a prototype system that consists of a trapped electron coupled to a quantized electromagnetic mode in an optical high-Q cavity. Although the effective current that acts on the photons is known explicitly, the exact effective potential that describes the forces exerted by the photons on the electrons is obtained from a fixed-point inversion scheme. This procedure allows us to uncover important beyond-mean-field features of the effective potential that mark the breakdown of classical light-matter interactions. We observe peak and step structures in the effective potentials, which can be attributed solely to the quantum nature of light; i.e., they are real-space signatures of the photons. Our findings show how the ubiquitous dipole interaction with a classical electromagnetic field has to be modified in real space to take the quantum nature of the electromagnetic field fully into account.
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.
Nazarov, Vladimir U.
2017-06-01
We find an exact analytical solution to the exchange-only time-dependent density-functional theory (TDDFT) problem for a significant class of quasi-low-dimensional (QLD) materials: QLD electron gas with only one band filled in the direction perpendicular to the layer or wire. The theory yields the TD exchange potential as an explicit nonlocal operator of the TD spin density. The dressed interband (image states) excitation spectra of quasi-two-dimensional electron gas are obtained, while the comparison with the Kohn-Sham transitions provides insights into the qualitative and quantitative role of the many-body interactions. Important cancellations between the Hartree fH and the exchange fx kernels of TDDFT are found in the low-density regime, elucidating the interrelations between the Kohn-Sham and the many-body dynamics in mesoscopic systems.
Minezawa, Noriyuki
2013-06-28
Constructing free energy surfaces for electronically excited states is a first step toward the understanding of photochemical processes in solution. For that purpose, the analytic free energy gradient is derived and implemented for the linear-response time-dependent density functional theory combined with the reference interaction site model self-consistent field method. The proposed method is applied to study (1) the fluorescence spectra of aqueous acetone and (2) the excited-state intramolecular proton transfer reaction of ortho-hydroxybenzaldehyde in an acetonitrile solution.
Koval, N. E.; Borisov, A. G.; Rosa, L. F. S.; Stori, E. M.; Dias, J. F.; Grande, P. L.; Sánchez-Portal, D.; Muiño, R. Díez
2017-06-01
We present a combined theoretical and experimental study of the energy loss of H2+ molecular ions interacting with thin oxide and carbon films. As a result of quantum mechanical interference of the target electrons, the energy loss of a molecular projectile differs from the sum of the energy losses of individual atomic projectiles. This difference is known as the vicinage effect. Calculations based on the time-dependent density functional theory allow the first-principles description of the dynamics of target excitations produced by the correlated motion of the nucleons forming the molecule. We investigate in detail the dependence of the vicinage effect on the speed and charge state of the projectile and find an excellent agreement between calculated and measured data.
Li, Zhong-wei; Ren, Ai-min; Guo, Jing-fu; Yang, Tianxiao; Goddard, John D; Feng, Ji-kang
2008-10-09
The first singlet excited state geometries of various isomers and tautomers of firefly oxyluciferin (OxyLH2), as well as their fluorescence spectra in aqueous solution, were studied using time dependent density functional theory (TDDFT). With changing pH in aqueous solution, three fluorescence peaks, blue (450 nm), yellow-green(560 nm), and red (620 nm) correspond to neutral keto and enolic forms, the monoanionic enolic form,and the monocationic keto form respectively. A counterion, Na+, was predicted to cause a blue shift in the fluorescence of anionic OxyLH2. The contributions of a charge transfer (CT) state upon electronic excitation of the planar and twisted structures were predicted. CT was large for the twisted structures but small for the planar ones. The differences between pK and pK* of various oxyluciferin species were predicted using a Forster cycle. A new possible light emitter, namely, the monocation keto form (keto+1), was considered.
Energy Technology Data Exchange (ETDEWEB)
Carrasquilla, Rafael J; Neira, Oscar L, E-mail: rjcarrasquilla@yahoo.com [Grupo de Espectroscopia Optica y Laser, Universidad Popular del Cesar, Valledupar (Colombia)
2011-01-01
Time dependent density functional (TD-DFT) calculations were performed on 1,3-benzoxazole and substituted benzoxazoles using the B3LYP functional and the 6-31+G(d) basis sets. The geometry of the S{sub 0} and S{sub 1} singlet ground and excited states were optimized in gas phase, toluene and methanol using B3LYP/6-31+G(d) y CIS/6-31+G(d) methods, respectively, and the vertical {pi} {yields} {pi}{sup *} absorption largest wavelength transitions were determined. Several global molecular descriptors were considered such as the hardness, chemical potential, electronegativity and the dipole moment for each molecule and was determined the influence that has, about the values of these descriptors, the alteration of the main molecular chain of an initial structure (1,3 not substituted Benzoxazole). Generally, the predicted spectra are in agreement with the experimental data.
Energy Technology Data Exchange (ETDEWEB)
Sato, Shunsuke A. [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571 (Japan); Taniguchi, Yasutaka [Center for Computational Science, University of Tsukuba, Tsukuba 305-8571 (Japan); Department of Medical and General Sciences, Nihon Institute of Medical Science, 1276 Shimogawara, Moroyama-Machi, Iruma-Gun, Saitama 350-0435 (Japan); Shinohara, Yasushi [Max Planck Institute of Microstructure Physics, 06120 Halle (Germany); Yabana, Kazuhiro [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571 (Japan); Center for Computational Science, University of Tsukuba, Tsukuba 305-8571 (Japan)
2015-12-14
We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functional which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.
Xie, Hang; Jiang, Feng; Tian, Heng; Zheng, Xiao; Kwok, Yanho; Chen, Shuguang; Yam, ChiYung; Yan, YiJing; Chen, Guanhua
2012-07-28
Basing on our hierarchical equations of motion for time-dependent quantum transport [X. Zheng, G. H. Chen, Y. Mo, S. K. Koo, H. Tian, C. Y. Yam, and Y. J. Yan, J. Chem. Phys. 133, 114101 (2010)], we develop an efficient and accurate numerical algorithm to solve the Liouville-von-Neumann equation. We solve the real-time evolution of the reduced single-electron density matrix at the tight-binding level. Calculations are carried out to simulate the transient current through a linear chain of atoms, with each represented by a single orbital. The self-energy matrix is expanded in terms of multiple Lorentzian functions, and the Fermi distribution function is evaluated via the Padè spectrum decomposition. This Lorentzian-Padè decomposition scheme is employed to simulate the transient current. With sufficient Lorentzian functions used to fit the self-energy matrices, we show that the lead spectral function and the dynamics response can be treated accurately. Compared to the conventional master equation approaches, our method is much more efficient as the computational time scales cubically with the system size and linearly with the simulation time. As a result, the simulations of the transient currents through systems containing up to one hundred of atoms have been carried out. As density functional theory is also an effective one-particle theory, the Lorentzian-Padè decomposition scheme developed here can be generalized for first-principles simulation of realistic systems.
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.
Isegawa, Miho; Truhlar, Donald G.
2013-04-01
Time-dependent density functional theory (TDDFT) holds great promise for studying photochemistry because of its affordable cost for large systems and for repeated calculations as required for direct dynamics. The chief obstacle is uncertain accuracy. There have been many validation studies, but there are also many formulations, and there have been few studies where several formulations were applied systematically to the same problems. Another issue, when TDDFT is applied with only a single exchange-correlation functional, is that errors in the functional may mask successes or failures of the formulation. Here, to try to sort out some of the issues, we apply eight formulations of adiabatic TDDFT to the first valence excitations of ten molecules with 18 density functionals of diverse types. The formulations examined are linear response from the ground state (LR-TDDFT), linear response from the ground state with the Tamm-Dancoff approximation (TDDFT-TDA), the original collinear spin-flip approximation with the Tamm-Dancoff (TD) approximation (SF1-TDDFT-TDA), the original noncollinear spin-flip approximation with the TDA approximation (SF1-NC-TDDFT-TDA), combined self-consistent-field (SCF) and collinear spin-flip calculations in the original spin-projected form (SF2-TDDFT-TDA) or non-spin-projected (NSF2-TDDFT-TDA), and combined SCF and noncollinear spin-flip calculations (SF2-NC-TDDFT-TDA and NSF2-NC-TDDFT-TDA). Comparing LR-TDDFT to TDDFT-TDA, we observed that the excitation energy is raised by the TDA; this brings the excitation energies underestimated by full linear response closer to experiment, but sometimes it makes the results worse. For ethylene and butadiene, the excitation energies are underestimated by LR-TDDFT, and the error becomes smaller making the TDA. Neither SF1-TDDFT-TDA nor SF2-TDDFT-TDA provides a lower mean unsigned error than LR-TDDFT or TDDFT-TDA. The comparison between collinear and noncollinear kernels shows that the noncollinear kernel
Kornobis, Karina; Wong, Bryan M; Lodowski, Piotr; Jaworska, Maria; Andruniów, Tadeusz; Rudd, Kenneth; Kozlowski, Pawel M; 10.1021/jp110914y
2011-01-01
Time-dependent density functional theory (TD-DFT) and correlated ab initio methods have been applied to the electronically excited states of vitamin B12 (cyanocobalamin or CNCbl). Different experimental techniques have been used to probe the excited states of CNCbl, revealing many issues that remain poorly understood from an electronic structure point of view. Due to its efficient scaling with size, TD-DFT emerges as one of the most practical tools that can be used to predict the electronic properties of these fairly complex molecules. However, the description of excited states is strongly dependent on the type of functional used in the calculations. In the present contribution, the choice of a proper functional for vitamin B12 was evaluated in terms of its agreement with both experimental results and correlated ab initio calculations. Three different functionals, i.e. B3LYP, BP86, and LC-BLYP, were tested. In addition, the effect of relative contributions of DFT and HF to the exchange-correlation functional ...
Energy Technology Data Exchange (ETDEWEB)
Su, Xiaoxing; Jiang, Lan [Beijing Institute of Technology, Laser Micro/Nano Fabrication Laboratory, School of Mechanical Engineering, Beijing (China); Wang, Feng [Beijing Institute of Technology, School of Physics, Beijing (China); Su, Gaoshi [Beijing Institute of Technology, School of Mechatronical Engineering, Beijing (China); Qu, Liangti [Beijing Institute of Technology, Key Laboratory of Cluster Science, Ministry of Education, School of Chemistry, Beijing (China); Lu, Yongfeng [University of Nebraska-Lincoln, Department of Electrical Engineering, Lincoln, NE (United States)
2017-07-15
In this study, we adopted time-dependent density functional theory to investigate the optical properties of monolayer MoS{sub 2} and the effect of intense few-cycle femtosecond laser pulses on these properties. The electron dynamics of monolayer MoS{sub 2} under few-cycle and multi-cycle laser irradiation were described. The polarization direction of the laser had a marked effect on the energy absorption and electronic excitation of monolayer MoS{sub 2} because of anisotropy. Change in the polarization direction of few-cycle pulse changed the absorbed energy by a factor over 4000. Few-cycle pulse showed a higher sensitivity to the electronic property of material than multi-cycle pulse. The modulation of the dielectric properties of the material was observed on the femtosecond time scale. The negative divergence appeared in the real part of the function at low frequencies and photoinduced blue shift occurred due to Burstein-Moss effect. The irradiation of femtosecond laser caused the dielectric response within the infrared region and introduced anisotropy to the in-plane optical properties. Laser-based engineering of optical properties through controlling transient electron dynamics expands the functionality of MoS{sub 2} and has potential applications in direction-dependent optoelectronic devices. (orig.)
Improta, Roberto; Scalmani, Giovanni; Frisch, Michael J; Barone, Vincenzo
2007-08-21
A state specific (SS) model for the inclusion of solvent effects in time dependent density functional theory (TD-DFT) computations of emission energies has been developed and coded in the framework of the so called polarizable continuum model (PCM). The new model allows for a rigorous and effective treatment of dynamical solvent effects in the computation of fluorescence and phosphorescence spectra in solution, and it can be used for studying different relaxation time regimes. SS and conventional linear response (LR) models have been compared by computing the emission energies for different benchmark systems (formaldehyde in water and three coumarin derivatives in ethanol). Special attention is given to the influence of dynamical solvation effects on LR geometry optimizations in solution. The results on formaldehyde point out the complementarity of LR and SS approaches and the advantages of the latter model especially for polar solvents and/or weak transitions. The computed emission energies for coumarin derivatives are very close to their experimental counterparts, pointing out the importance of a proper treatment of nonequilibrium solvent effects on both the excited and the ground state energies. The availability of SS-PCM/TD-DFT models for the study of absorption and emission processes allows for a consistent treatment of a number of different spectroscopic properties in solution.
Su, Xiaoxing; Jiang, Lan; Wang, Feng; Su, Gaoshi; Qu, Liangti; Lu, Yongfeng
2017-07-01
In this study, we adopted time-dependent density functional theory to investigate the optical properties of monolayer MoS2 and the effect of intense few-cycle femtosecond laser pulses on these properties. The electron dynamics of monolayer MoS2 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 MoS2 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 MoS2 and has potential applications in direction-dependent optoelectronic devices.
Li, Shaohong L; Marenich, Aleksandr V; Xu, Xuefei; Truhlar, Donald G
2014-01-16
Linear response (LR) Kohn-Sham (KS) time-dependent density functional theory (TDDFT), or KS-LR, has been widely used to study electronically excited states of molecules and is the method of choice for large and complex systems. The Tamm-Dancoff approximation to TDDFT (TDDFT-TDA or KS-TDA) gives results similar to KS-LR and alleviates the instability problem of TDDFT near state intersections. However, KS-LR and KS-TDA share a debilitating feature; conical intersections of the reference state and a response state occur in F - 1 instead of the correct F - 2 dimensions, where F is the number of internal degrees of freedom. Here, we propose a new method, named the configuration interaction-corrected Tamm-Dancoff approximation (CIC-TDA), that eliminates this problem. It calculates the coupling between the reference state and an intersecting response state by interpreting the KS reference-state Slater determinant and linear response as if they were wave functions. Both formal analysis and test results show that CIC-TDA gives similar results to KS-TDA far from a conical intersection, but the intersection occurs with the correct dimensionality. We anticipate that this will allow more realistic application of TDDFT to photochemistry.
Energy Technology Data Exchange (ETDEWEB)
Zuehlsdorff, T. J., E-mail: tjz21@cam.ac.uk; Payne, M. C. [Cavendish Laboratory, J. J. Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Hine, N. D. M. [Department of Physics, University of Warwick, Coventry CV4 7AL (United Kingdom); Haynes, P. D. [Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom)
2015-11-28
We present a solution of the full time-dependent density-functional theory (TDDFT) eigenvalue equation in the linear response formalism exhibiting a linear-scaling computational complexity with system size, without relying on the simplifying Tamm-Dancoff approximation (TDA). The implementation relies on representing the occupied and unoccupied subspaces with two different sets of in situ optimised localised functions, yielding a very compact and efficient representation of the transition density matrix of the excitation with the accuracy associated with a systematic basis set. The TDDFT eigenvalue equation is solved using a preconditioned conjugate gradient algorithm that is very memory-efficient. The algorithm is validated on a small test molecule and a good agreement with results obtained from standard quantum chemistry packages is found, with the preconditioner yielding a significant improvement in convergence rates. The method developed in this work is then used to reproduce experimental results of the absorption spectrum of bacteriochlorophyll in an organic solvent, where it is demonstrated that the TDA fails to reproduce the main features of the low energy spectrum, while the full TDDFT equation yields results in good qualitative agreement with experimental data. Furthermore, the need for explicitly including parts of the solvent into the TDDFT calculations is highlighted, making the treatment of large system sizes necessary that are well within reach of the capabilities of the algorithm introduced here. Finally, the linear-scaling properties of the algorithm are demonstrated by computing the lowest excitation energy of bacteriochlorophyll in solution. The largest systems considered in this work are of the same order of magnitude as a variety of widely studied pigment-protein complexes, opening up the possibility of studying their properties without having to resort to any semiclassical approximations to parts of the protein environment.
Entropy density of an adiabatic relativistic Bose-Einstein condensate star
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Khaidir, Ahmad Firdaus; Kassim, Hasan Abu; Yusof, Norhasliza [Theoretical Physics Lab., Department of Physics, Faculty of Science Building, University of Malaya, 50603 Kuala Lumpur (Malaysia)
2015-04-24
Inspired by recent works, we investigate how the thermodynamics parameters (entropy, temperature, number density, energy density, etc) of Bose-Einstein Condensate star scale with the structure of the star. Below the critical temperature in which the condensation starts to occur, we study how the entropy behaves with varying temperature till it reaches its own stability against gravitational collapse and singularity. Compared to photon gases (pressure is described by radiation) where the chemical potential, μ is zero, entropy of photon gases obeys the Stefan-Boltzmann Law for a small values of T while forming a spiral structure for a large values of T due to general relativity. The entropy density of Bose-Einstein Condensate is obtained following the similar sequence but limited under critical temperature condition. We adopt the scalar field equation of state in Thomas-Fermi limit to study the characteristics of relativistic Bose-Einstein condensate under varying temperature and entropy. Finally, we obtain the entropy density proportional to (σT{sup 3}-3T) which obeys the Stefan-Boltzmann Law in ultra-relativistic condition.
Espinosa, William Fernando; Perez-Walton, Santiago; Osorio-Guillén, Jorge M; Araujo, Carlos Moyses Graca
2017-11-28
We have studied by means of first-principles calculations the electronic and optical properties of the sulvanite family: Cu$_3$MX$_4$ (M = V, Nb, Ta and X = S, Se), that due to its broad range of gaps and chemical stability have emerged as promising materials for technological applications such as photovoltaics and transparent conductivity. To address the reliably of those properties we have used semi-local and hybrid functionals (PBEsol, HSE06), many-body perturbation theory (G$_0$W$_0$ approximation and Bethe-Salpeter equation), and time-dependent density functional theory (revised bootstrap kernel) to calculate the quasi-particle dispersion relation, band gaps, the imaginary part of the macroscopic dielectric function and the absorption coefficient. The calculated valence band maximum and the conduction band minimum are located at the $R$ and $X$-points, respectively. The calculated gaps using PBEsol are between 0.81 and 1.88 eV, with HSE06 are into 1.73 and 2.94 eV, whereas the G$_0$W$_0$ values fall into the 1.91--3.19 eV range. The calculated dielectric functions and absorption coefficients show that all these compounds present continuous excitonic features when the Bethe-Salpeter equation is used. Contrarily, the revised bootstrap kernel is incapable to describe the excitonic spectra. The calculated optical spectra show that Cu$_3$VS$_4$ and Cu$_3$MSe$_4$ have good absorption in the visible, whereas Cu$_3$NbS$_4$ and Cu$_3$TaS$_4$ have it on the near ultraviolet. © 2017 IOP Publishing Ltd.
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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.
Jamshidi, Zahra; Kaveei, Elham; Mohammadpour, Mozhdeh
2015-08-13
The effects of the weak interactions of rare gas atoms on the UV-visible absorption spectra of gold dimer and tetramer clusters are investigated. The time-dependent density functional theory based on the two-component relativistic zeroth-order regular approximation that considered spin-orbit coupling is performed to estimate the absorption spectra of Au2,4-Rgn (Rg = Ne-Xe, and n = 1-6) complexes. Using spin-orbit, including the appropriate functional, shows a close correlation between experiment and our calculations. It is also demonstrated that the weak interactions between rare gas atoms and gold clusters affect the UV-vis spectra of Au2,4 clusters by shifting the electronic transition toward the blue. Moreover, we find that the order of change in peak position, Δν̃, is proportional to the strength of interactions: Δν̃Au2,4-Xe > Δν̃Au2,4-Kr > Δν̃Au2,4-Ar > Δν̃Au2,4-Ne. In addition, comparing the UV-visible spectra of Au2,4-Rgn complexes with those of isolated Au2 and Au4 clusters shows that for Au2,4-Rg2,4,6 complexes in which Rg atoms interacted symmetrically with gold clusters no additional peaks are observed compared to isolated clusters; however, for Au2,4-Rg1,3,5 complexes, extra peaks appear because of the decrease in symmetry.
Fard, Erfan; Norwood, Robert A.; Peyghambarian, Nasser N.; Koch, Thomas L.
2017-02-01
Widespread deployment of silicon photonics will benefit strongly from improved high-port-density interconnect solutions between chips, interposers, and other waveguide fabrics. We present an adiabatic silicon waveguide to polymer waveguide coupler design incorporating strong vertical asymmetries offering high efficiency, small footprint, and improved tolerance to lateral misalignment. The design incorporates a standard 450nm-wide silicon waveguide tapered down to 50nm over a distance of 200μm with a 1.6μm-thick polymer waveguide having a 4μm-wide core atop the taper. The coupler exhibits design should enable reduction in manufacturing costs due to a reduced on-chip footprint and the potential for lower-precision, higher-throughput assembly tools. The authors would like to acknowledge the support of AIM Photonics. This material is based on research sponsored by Air Force Research Laboratory under agreement number FA8650-15-2-5220. The U.S. Government is authorized to reproduce and distribute reprints for Governmental purposes notwithstanding any copyright notation thereon. The views and conclusions contained herein are those of the authors and should not be interpreted as necessarily representing the official policies or endorsements, either expressed or implied, of Air Force Research Laboratory or the U.S. Government.
Transitionless driving on adiabatic search algorithm
Oh, Sangchul; Kais, Sabre
2014-12-01
We study quantum dynamics of the adiabatic search algorithm with the equivalent two-level system. Its adiabatic and non-adiabatic evolution is studied and visualized as trajectories of Bloch vectors on a Bloch sphere. We find the change in the non-adiabatic transition probability from exponential decay for the short running time to inverse-square decay in asymptotic running time. The scaling of the critical running time is expressed in terms of the Lambert W function. We derive the transitionless driving Hamiltonian for the adiabatic search algorithm, which makes a quantum state follow the adiabatic path. We demonstrate that a uniform transitionless driving Hamiltonian, approximate to the exact time-dependent driving Hamiltonian, can alter the non-adiabatic transition probability from the inverse square decay to the inverse fourth power decay with the running time. This may open up a new but simple way of speeding up adiabatic quantum dynamics.
Herbert, John M; Zhang, Xing; Morrison, Adrian F; Liu, Jie
2016-05-17
Single-excitation methods, namely, configuration interaction singles and time-dependent density functional theory (TDDFT), along with semiempirical versions thereof, represent the most computationally affordable electronic structure methods for describing electronically excited states, scaling as [Formula: see text] absent further approximations. This relatively low cost, combined with a treatment of electron correlation, has made TDDFT the most widely used excited-state quantum chemistry method over the past 20+ years. Nevertheless, certain inherent problems (beyond just the accuracy of this or that exchange-correlation functional) limit the utility of traditional TDDFT. For one, it affords potential energy surfaces whose topology is incorrect in the vicinity of any conical intersection (CI) that involves the ground state. Since CIs are the conduits for transitions between electronic states, the TDDFT description of photochemistry (internal conversion and intersystem crossing) is therefore suspect. Second, the [Formula: see text] cost can become prohibitive in large systems, especially those that involve multiple electronically coupled chromophores, for example, the antennae structures of light-harvesting complexes or the conjugated polymers used in organic photovoltaics. In such cases, the smallest realistic mimics might already be quite large from the standpoint of ab initio quantum chemistry. This Account describes several new computational methods that address these problems. Topology around a CI can be rigorously corrected using a "spin-flip" version of TDDFT, which involves an α → β spin-flipping transition in addition to occupied → virtual excitation of one electron. Within this formalism, singlet states are generated via excitation from a high-spin triplet reference state, doublets from a quartet, etc. This provides a more balanced treatment of electron correlation between ground and excited states. Spin contamination is problematic away from the
Dorner, Reinhard
2014-05-01
We will discuss experimental studies of ICD in van der Vaals dimers of rare gas atoms and small molecules using the COLTRIMS technique. The talk will cover ICD after resonant Auger excitation (Nature 505, 664 (2014)) and two studies unveiling the time dependence of ICD in the energy (PRL 111, 233004 (2013)) and in the time domain (PRL 111, 093401 (2013)). A new technique to make ultrafast movies without the use of short pulses will be discussed.
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.
Polidoro, B.; Iervolino, I.; Chioccarelli, E.; Giorgio, M.
2012-04-01
Probabilistic seismic hazard is usually computed trough a homogeneous Poisson process that even though it is a time-independent process it is widely used for its very convenient properties. However, when a single fault is of concern and/or the time scale is different from that of the long term, time-dependent processes are required. In this paper, different time-dependent models are reviewed with working examples. In fact, the Paganica fault (in central Italy) has been considered to compute both the probability of occurrence of at least one event in the lifespan of the structure, as well as the seismic hazard expressed in terms of probability of exceedance of an intensity value in a given time frame causing the collapse of the structure. Several models, well known or novel application to engineering hazard have been considered, limitation and issues in their applications are also discussed. The Brownian Passage Time (BPT) model is based on a stochastic modification of the deterministic stick-slip oscillator model for characteristic earthquakes; i.e., based on the addition of random perturbations (a Gaussian white noise) to the deterministic load path predicted by elastic rebound theory. This model assumes that the load state is at some ground level immediately after an event, increases steadly over time, reaches a failure threshold and relaxes instantaneously back to the ground level. For this model also a variable threshold has been considered to take into account the uncertainty of the threshold value. For the slip-predictable model it is assumed that the stress accumulates at a constant rate starting from some initial stress level. Stress is assumed to accumulate for a random period of time until an earthquake occurs. The size of the earthquake is governed by the stress release and it is a function of the elapsed time since the last event. In the time-predictable model stress buildup occurs at a constant rate until the accumulated stress reaches a threshold
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.
DEFF Research Database (Denmark)
Hedegård, Erik D.; Jensen, Hans Jørgen Aagaard; Knecht, Stefan
2013-01-01
Charge transfer excitations can be described within Time-Dependent Density Functional Theory (TD-DFT), not only by means of the Coulomb Attenuated Method (CAM) but also with a combination of wave function theory and TD-DFT based on range separation. The latter approach enables a rigorous formulat......Charge transfer excitations can be described within Time-Dependent Density Functional Theory (TD-DFT), not only by means of the Coulomb Attenuated Method (CAM) but also with a combination of wave function theory and TD-DFT based on range separation. The latter approach enables a rigorous...... formulation of multi-determinantal TD-DFT schemes where excitation classes, which are absent in conventional TD-DFT spectra (like for example double excitations), can be addressed. This paper investigates the combination of both the long-range Multi-Configuration Self-Consistent Field (MCSCF) and Second Order...... Polarization Propagator Approximation (SOPPA) ansätze with a short-range DFT (srDFT) description. We find that the combinations of SOPPA or MCSCF with TD-DFT yield better results than could be expected from the pure wave function schemes. For the Time-Dependent MCSCF short-range DFT ansatz (TD...
Zuehlsdorff, Tim J; Payne, Mike C; Haynes, Peter D
2015-01-01
We present a solution of the full TDDFT eigenvalue equation in the linear response formalism exhibiting a linear-scaling computational complexity with system size, without relying on the simplifying Tamm-Dancoff approximation (TDA). The implementation relies on representing the occupied and unoccupied subspace with two different sets of in situ optimised localised functions, yielding a very compact and efficient representation of the transition density matrix of the excitation with the accuracy associated with a systematic basis set. The TDDFT eigenvalue equation is solved using a preconditioned conjugate-gradients algorithm that is very memory-efficient. The algorithm is validated on a test molecule and a good agreement with results obtained from standard quantum chemistry packages is found, with the preconditioner yielding a significant improvement in convergence rates. The method developed in this work is then used to reproduce experimental results of the absorption spectrum of bacteriochlorophyll (BChl) i...
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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.
Energy Technology Data Exchange (ETDEWEB)
Jeffcoat, David B.; DePrince, A. Eugene, E-mail: deprince@chem.fsu.edu [Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306-4390 (United States)
2014-12-07
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.
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
The adiabatic strictly-correlated-electrons functional: kernel and exact properties.
Lani, Giovanna; Di Marino, Simone; Gerolin, Augusto; van Leeuwen, Robert; Gori-Giorgi, Paola
2016-08-03
We investigate a number of formal properties of the adiabatic strictly-correlated electrons (SCE) functional, relevant for time-dependent potentials and for kernels in linear response time-dependent density functional theory. Among the former, we focus on the compliance to constraints of exact many-body theories, such as the generalised translational invariance and the zero-force theorem. Within the latter, we derive an analytical expression for the adiabatic SCE Hartree exchange-correlation kernel in one dimensional systems, and we compute it numerically for a variety of model densities. We analyse the non-local features of this kernel, particularly the ones that are relevant in tackling problems where kernels derived from local or semi-local functionals are known to fail.
First-order derivative couplings between excited states from adiabatic TDDFT response theory.
Ou, Qi; Bellchambers, Gregory D; Furche, Filipp; Subotnik, Joseph E
2015-02-14
We present a complete derivation of derivative couplings between excited states in the framework of adiabatic time-dependent density functional response theory. Explicit working equations are given and the resulting derivative couplings are compared with derivative couplings from a pseudo-wavefunction ansatz. For degenerate excited states, i.e., close to a conical intersection (CI), the two approaches are identical apart from an antisymmetric overlap term. However, if the difference between two excitation energies equals another excitation energy, the couplings from response theory exhibit an unphysical divergence. This spurious behavior is a result of the adiabatic or static kernel approximation of time-dependent density functional theory leading to an incorrect analytical structure of the quadratic response function. Numerical examples for couplings close to a CI and for well-separated electronic states are given.
Quantum Computation by Adiabatic Evolution
Farhi, Edward; Goldstone, Jeffrey; Gutmann, Sam; Sipser, Michael
2000-01-01
We give a quantum algorithm for solving instances of the satisfiability problem, based on adiabatic evolution. The evolution of the quantum state is governed by a time-dependent Hamiltonian that interpolates between an initial Hamiltonian, whose ground state is easy to construct, and a final Hamiltonian, whose ground state encodes the satisfying assignment. To ensure that the system evolves to the desired final ground state, the evolution time must be big enough. The time required depends on ...
η condensate of fermionic atom pairs via adiabatic state preparation.
Kantian, A; Daley, A J; Zoller, P
2010-06-18
We discuss how an η condensate, corresponding to an exact excited eigenstate of the Fermi-Hubbard model, can be produced with cold atoms in an optical lattice. Using time-dependent density matrix renormalization group methods, we analyze a state preparation scheme beginning from a band insulator state in an optical superlattice. This state can act as an important test case, both for adiabatic preparation methods and the implementation of the many-body Hamiltonian, and measurements on the final state can be used to help detect associated errors.
Time-Dependent Density-Functional Theory
1990-05-01
C20, 6127 (1987). 94. J. F. Dobson and G. H. Harris, J. Phys. C21, L729 (1988). 95. P. Gies and R. R. Gerhardta , Phys. Rev. B36, 4422 (1987). 96. P...Gies and R. R. Gerhardta , J. Vac. Sci. Technol. AS, 936 (1987). 97. P. Gies and R. R. Gerhardta , Phys. Rev. B37, 10020 (1988). 98. K. Kempa and W. L
A time-dependent quantum mechanical approach
Indian Academy of Sciences (India)
Abstract. Time-dependent Schrödinger equation (TDSE) is solved numerically to calculate the ground- and first three excited-state energies, expectation values x2 j , j 1,2,...,6, and probability densities of quantum mechanical multiple-well oscillators. An imaginary-time evolution technique, coupled with the minimization of ...
On time dependent Ekman transports
National Research Council Canada - National Science Library
Roed, L.P
1973-01-01
One of the most cited papers in ocean current theories is the paper by Ekman (1905). Here we take his paper as a starting point for computing time dependent solutions for the integrated velocities or the transports.
Studies in Chaotic adiabatic dynamics
Energy Technology Data Exchange (ETDEWEB)
Jarzynski, C.
1994-01-01
Chaotic adiabatic dynamics refers to the study of systems exhibiting chaotic evolution under slowly time-dependent equations of motion. In this dissertation the author restricts his attention to Hamiltonian chaotic adiabatic systems. The results presented are organized around a central theme, namely, that the energies of such systems evolve diffusively. He begins with a general analysis, in which he motivates and derives a Fokker-Planck equation governing this process of energy diffusion. He applies this equation to study the {open_quotes}goodness{close_quotes} of an adiabatic invariant associated with chaotic motion. This formalism is then applied to two specific examples. The first is that of a gas of noninteracting point particles inside a hard container that deforms slowly with time. Both the two- and three-dimensional cases are considered. The results are discussed in the context of the Wall Formula for one-body dissipation in nuclear physics, and it is shown that such a gas approaches, asymptotically with time, an exponential velocity distribution. The second example involves the Fermi mechanism for the acceleration of cosmic rays. Explicit evolution equations are obtained for the distribution of cosmic ray energies within this model, and the steady-state energy distribution that arises when this equation is modified to account for the injection and removal of cosmic rays is discussed. Finally, the author re-examines the multiple-time-scale approach as applied to the study of phase space evolution under a chaotic adiabatic Hamiltonian. This leads to a more rigorous derivation of the above-mentioned Fokker-Planck equation, and also to a new term which has relevance to the problem of chaotic adiabatic reaction forces (the forces acting on slow, heavy degrees of freedom due to their coupling to light, fast chaotic degrees).
Non-Adiabatic Molecular Dynamics Methods for Materials Discovery
Energy Technology Data Exchange (ETDEWEB)
Furche, Filipp [Univ. of California, Irvine, CA (United States); Parker, Shane M. [Univ. of California, Irvine, CA (United States); Muuronen, Mikko J. [Univ. of California, Irvine, CA (United States); Roy, Saswata [Univ. of California, Irvine, CA (United States)
2017-04-04
The flow of radiative energy in light-driven materials such as photosensitizer dyes or photocatalysts is governed by non-adiabatic transitions between electronic states and cannot be described within the Born-Oppenheimer approximation commonly used in electronic structure theory. The non-adiabatic molecular dynamics (NAMD) methods based on Tully surface hopping and time-dependent density functional theory developed in this project have greatly extended the range of molecular materials that can be tackled by NAMD simulations. New algorithms to compute molecular excited state and response properties efficiently were developed. Fundamental limitations of common non-linear response methods were discovered and characterized. Methods for accurate computations of vibronic spectra of materials such as black absorbers were developed and applied. It was shown that open-shell TDDFT methods capture bond breaking in NAMD simulations, a longstanding challenge for single-reference molecular dynamics simulations. The methods developed in this project were applied to study the photodissociation of acetaldehyde and revealed that non-adiabatic effects are experimentally observable in fragment kinetic energy distributions. Finally, the project enabled the first detailed NAMD simulations of photocatalytic water oxidation by titania nanoclusters, uncovering the mechanism of this fundamentally important reaction for fuel generation and storage.
Lemaire, Joseph; Pierrard, Viviane; Darrouzet, Fabien
2013-04-01
Using European arrays of magnetometers and the cross-phase analysis to determine magnetic field line resonance frequencies, it has been found by Kale et al. (2009) that the plasma mass density within plasmaspheric flux tubes increased rapidly after the SSC of the Hallowe'en 2003 geomagnetic storms. These observations tend to confirm other independent experimental results, suggesting that heavy ion up-flow from the ionosphere is responsible for the observed plasma density increases during main phases of geomagnetic storms. The aim of our contribution is to point out that, during main phases, reversible Betatron effect induced by the increase of the southward Dst-magnetic field component (|Δ Bz|), diminishes slightly the perpendicular kinetic energy (W?) of charged particles spiraling along field lines. Furthermore, due to the conservation of the first adiabatic invariant (μ = Wm/ Bm) the mirror points of all ionospheric ions and electrons are lifted up to higher altitudes i.e. where the mirror point magnetic field (Bm) is slightly smaller. Note that the change of the mirror point altitude is given by: Δ hm = -1/3 (RE + hm) Δ Bm / Bm. It is independent of the ion species and it does not depend of their kinetic energy. The change of kinetic energy is determined by: Δ Wm = Wm Δ Bm / Bm. Both of these equations have been verified numerically by Lemaire et al. (2005; doi: 10.1016/S0273-1177(03)00099-1) using trajectory calculations in a simple time-dependant B-field model: i.e. the Earth's magnetic dipole, plus an increasing southward B-field component: i.e. the Dst magnetic field whose intensity becomes more and more negative during the main phase of magnetic storms. They showed that a variation of Bz (or Dst) by more than - 50 nT significantly increases the mirror point altitudes by more than 100 km which is about equal to scale height of the plasma density in the topside ionosphere where particles are almost collisionless (see Fig. 2 in Lemaire et al., 2005
Adiabaticity in open quantum systems
Venuti, Lorenzo Campos; Albash, Tameem; Lidar, Daniel A.; Zanardi, Paolo
2016-03-01
We provide a rigorous generalization of the quantum adiabatic theorem for open systems described by a Markovian master equation with time-dependent Liouvillian L (t ) . We focus on the finite system case relevant for adiabatic quantum computing and quantum annealing. Adiabaticity is defined in terms of closeness to the instantaneous steady state. While the general result is conceptually similar to the closed-system case, there are important differences. Namely, a system initialized in the zero-eigenvalue eigenspace of L (t ) will remain in this eigenspace with a deviation that is inversely proportional to the total evolution time T . In the case of a finite number of level crossings, the scaling becomes T-η with an exponent η that we relate to the rate of the gap closing. For master equations that describe relaxation to thermal equilibrium, we show that the evolution time T should be long compared to the corresponding minimum inverse gap squared of L (t ) . Our results are illustrated with several examples.
Energy Technology Data Exchange (ETDEWEB)
Van Kuiken, Benjamin E.; Valiev, Marat; Daifuku, Stephanie L.; Bannan, Caitlin; Strader, Matthew L.; Cho, Hana; Huse, Nils; Schoenlein, Robert W.; Govind, Niranjan; Khalil, Munira
2013-05-30
Ruthenium L3-edge X-ray absorption (XA) spectroscopy probes unoccupied 4d orbitals of the metal atom and is increasingly being used to investigate the local electronic structure in ground and excited electronic states of Ru complexes. The simultaneous development of computational tools for simulating Ru L3-edge spectra is crucial for interpreting the spectral features at a molecular level. This study demonstrates that time-dependent density functional theory (TDDFT) is a viable and predictive tool for simulating ruthenium L3-edge XA spectroscopy. We systematically investigate the effects of exchange correlation functional and implicit and explicit solvent interactions on a series of RuII and RuIII complexes in their ground and electronic excited states. The TDDFT simulations reproduce all of the experimentally observed features in Ru L3-edge XA spectra within the experimental resolution (0.4 eV). Our simulations identify ligand-specific charge transfer features in complicated Ru L3-edge spectra of [Ru(CN)6]4- and RuII polypyridyl complexes illustrating the advantage of using TDDFT in complex systems. We conclude that the B3LYP functional most accurately predicts the transition energies of charge transfer features in these systems. We use our TDDFT approach to simulate experimental Ru L3-edge XA spectra of transition metal mixed-valence dimers of the form [(NC)5MII-CN-RuIII(NH3)5] (where M = Fe or Ru) dissolved in water. Our study determines the spectral signatures of electron delocalization in Ru L3-edge XA spectra. We find that the inclusion of explicit solvent molecules is necessary for reproducing the spectral features and the experimentally determined valencies in these mixed-valence complexes. This study validates the use of TDDFT for simulating Ru 2p excitations using popular quantum chemistry codes and providing a powerful interpretive tool for equilibrium and ultrafast Ru L3-edge XA spectroscopy.
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.
Magnesium Diboride Superconducting Coils for Adiabatic Demagnetization Refrigerators (ADR's) Project
National Aeronautics and Space Administration — For Adiabatic Demagnetization Refrigerators (ADRs) in space applications, it is desirable to have very light weight, small diameter, high current density...
Network-timing-dependent plasticity
Directory of Open Access Journals (Sweden)
Vincent eDelattre
2015-06-01
Full Text Available Bursts of activity in networks of neurons are thought to convey salient information and drive synaptic plasticity. Here we report that network bursts also exert a profound effect on Spike-Timing-Dependent Plasticity (STDP. In acute slices of juvenile rat somatosensory cortex we paired a network burst, which alone induced long-term depression (LTD, with STDP-induced long-term potentiation and depression (LTP and LTD. We observed that STDP-induced LTP was either unaffected, blocked or flipped into LTD by the network burst, and that STDP-induced LTD was either saturated or flipped into LTP, depending on the relative timing of the network burst with respect to spike coincidences of the STDP event. We hypothesized that network bursts flip STDP-induced LTP to LTD by depleting resources needed for LTP and therefore developed a resource-dependent STDP learning rule. In a model neural network under the influence of the proposed resource-dependent STDP rule, we found that excitatory synaptic coupling was homeostatically regulated to produce power law distributed burst amplitudes reflecting self-organized criticality, a state that ensures optimal information coding.
Energy Technology Data Exchange (ETDEWEB)
Taioli, Simone [Interdisciplinary Laboratory for Computational Science, FBK-Center for Materials and Microsystems and University of Trento, Trento (Italy); Department of Physics, University of Trento, Trento (Italy); Istituto Nazionale di Fisica Nucleare, Sezione di Perugia (Italy); Department of Chemistry, University of Bologna, Bologna (Italy); Garberoglio, Giovanni [Interdisciplinary Laboratory for Computational Science, FBK-Center for Materials and Microsystems and University of Trento, Trento (Italy); Simonucci, Stefano [Interdisciplinary Laboratory for Computational Science, FBK-Center for Materials and Microsystems and University of Trento, Trento (Italy); Istituto Nazionale di Fisica Nucleare, Sezione di Perugia (Italy); Department of Physics, University of Camerino, Camerino (Italy); Beccara, Silvio a [Interdisciplinary Laboratory for Computational Science, FBK-Center for Materials and Microsystems and University of Trento, Trento (Italy); Department of Physics, University of Trento, Trento (Italy); Aversa, Lucrezia [Institute of Materials for Electronics and Magnetism, IMEM-CNR, Trento (Italy); Nardi, Marco [Institute of Materials for Electronics and Magnetism, IMEM-CNR, Trento (Italy); Institut fuer Physik, Humboldt-Universitaet zu Berlin, Berlin (Germany); Verucchi, Roberto [Institute of Materials for Electronics and Magnetism, FBK-CNR, Trento (Italy); Iannotta, Salvatore [Institute of Materials for Electronics and Magnetism, IMEM-CNR, Parma (Italy); Dapor, Maurizio [Interdisciplinary Laboratory for Computational Science, FBK-Center for Materials and Microsystems and University of Trento, Trento (Italy); Department of Materials Engineering and Industrial Technologies, University of Trento, Trento (Italy); Istituto Nazionale di Fisica Nucleare, Sezione di Padova (Italy); and others
2013-01-28
In this work, we investigate the processes leading to the room-temperature growth of silicon carbide thin films by supersonic molecular beam epitaxy technique. We present experimental data showing that the collision of fullerene on a silicon surface induces strong chemical-physical perturbations and, for sufficient velocity, disruption of molecular bonds, and cage breaking with formation of nanostructures with different stoichiometric character. We show that in these out-of-equilibrium conditions, it is necessary to go beyond the standard implementations of density functional theory, as ab initio methods based on the Born-Oppenheimer approximation fail to capture the excited-state dynamics. In particular, we analyse the Si-C{sub 60} collision within the non-adiabatic nuclear dynamics framework, where stochastic hops occur between adiabatic surfaces calculated with time-dependent density functional theory. This theoretical description of the C{sub 60} impact on the Si surface is in good agreement with our experimental findings.
Time-dependent Autler-Townes spectroscopy
Qamar, S; Zubairy, M S
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.
Wigner phase space distribution via classical adiabatic switching
Energy Technology Data Exchange (ETDEWEB)
Bose, Amartya [Department of Chemistry, University of Illinois, 600 S. Goodwin Avenue, Urbana, Illinois 61801 (United States); Makri, Nancy [Department of Chemistry, University of Illinois, 600 S. Goodwin Avenue, Urbana, Illinois 61801 (United States); Department of Physics, University of Illinois, 1110 W. Green Street, Urbana, Illinois 61801 (United States)
2015-09-21
Evaluation of the Wigner phase space density for systems of many degrees of freedom presents an extremely demanding task because of the oscillatory nature of the Fourier-type integral. We propose a simple and efficient, approximate procedure for generating the Wigner distribution that avoids the computational difficulties associated with the Wigner transform. Starting from a suitable zeroth-order Hamiltonian, for which the Wigner density is available (either analytically or numerically), the phase space distribution is propagated in time via classical trajectories, while the perturbation is gradually switched on. According to the classical adiabatic theorem, each trajectory maintains a constant action if the perturbation is switched on infinitely slowly. We show that the adiabatic switching procedure produces the exact Wigner density for harmonic oscillator eigenstates and also for eigenstates of anharmonic Hamiltonians within the Wentzel-Kramers-Brillouin (WKB) approximation. We generalize the approach to finite temperature by introducing a density rescaling factor that depends on the energy of each trajectory. Time-dependent properties are obtained simply by continuing the integration of each trajectory under the full target Hamiltonian. Further, by construction, the generated approximate Wigner distribution is invariant under classical propagation, and thus, thermodynamic properties are strictly preserved. Numerical tests on one-dimensional and dissipative systems indicate that the method produces results in very good agreement with those obtained by full quantum mechanical methods over a wide temperature range. The method is simple and efficient, as it requires no input besides the force fields required for classical trajectory integration, and is ideal for use in quasiclassical trajectory calculations.
Holographic complexity for time-dependent backgrounds
Energy Technology Data Exchange (ETDEWEB)
Momeni, Davood, E-mail: davoodmomeni78@gmail.com [Eurasian International Center for Theoretical Physics and Department of General Theoretical Physics, Eurasian National University, Astana 010008 (Kazakhstan); Faizal, Mir, E-mail: mirfaizalmir@googlemail.com [Irving K. Barber School of Arts and Sciences, University of British Columbia, Okanagan, 3333 University Way, Kelowna, British Columbia V1V 1V7 (Canada); Department of Physics and Astronomy, University of Lethbridge, Lethbridge, Alberta, T1K 3M4 (Canada); Bahamonde, Sebastian, E-mail: sebastian.beltran.14@ucl.ac.uk [Department of Mathematics, University College London, Gower Street, London, WC1E 6BT (United Kingdom); Myrzakulov, Ratbay [Eurasian International Center for Theoretical Physics and Department of General Theoretical Physics, Eurasian National University, Astana 010008 (Kazakhstan)
2016-11-10
In this paper, we will analyze the holographic complexity for time-dependent asymptotically AdS geometries. We will first use a covariant zero mean curvature slicing of the time-dependent bulk geometries, and then use this co-dimension one spacelike slice of the bulk spacetime to define a co-dimension two minimal surface. The time-dependent holographic complexity will be defined using the volume enclosed by this minimal surface. This time-dependent holographic complexity will reduce to the usual holographic complexity for static geometries. We will analyze the time-dependence as a perturbation of the asymptotically AdS geometries. Thus, we will obtain time-dependent asymptotically AdS geometries, and we will calculate the holographic complexity for such time-dependent geometries.
Page 1 930 Author Index Mukherjee A K Adiabatic time-dependent ...
Indian Academy of Sciences (India)
(3) gauge theory and 't Hooft-Polyakov monopole 457. Pillai S M. Electroluminescence and N, laser excited fluores- cence of high field electroformed castor oil and liquid paraffin 601. Pradhan T. The fifth interaction: universal long range force.
Tunable Time-Dependent Colloidal Interactions
Bergman, Andrew M.; Rogers, W. Benjamin; Manoharan, Vinothan N.
Self-assembly of colloidal particles can be driven by changes in temperature, density, or the concentration of solutes, and it is even possible to program the thermal response and equilibrium phase transitions of such systems. It is still difficult, however, to tune how the self-assembly process varies in time. We demonstrate control over the time-dependence of colloidal interactions, using DNA-functionalized colloidal particles with binding energies that are set by the concentration of a free linker strand in solution. We control the rate at which this free strand is consumed using a catalytic DNA reaction, whose rate is governed by the concentration of a catalyst strand. Varying the concentration of the linker, its competitor, and the catalyst at a fixed temperature, we can tune the rate and degree of the formation of colloidal aggregates and their following disassembly. Close to the colloidal melting point, the timescales of these out-of-equilibrium assembly and disassembly processes are determined by the rate of the catalytic reaction. Far below the colloidal melting point, however, the effects from varying our linker and competitor concentrations dominate.
Time-dependent Backgrounds Of String Theory
Maloney, A D
2003-01-01
This thesis is devoted to the study of time-dependent backgrounds in string theory. The first chapter contains a brief, non-technical introduction to the subject. In the second chapter quantum field theory in d-dimensional de Sitter space is studied, with an emphasis on the dS/CFT correspondence. We study a one-parameter family of dS-invariant vacua; this bulk vacuum dependence is dual to a deformation of the boundary CFT by a marginal operator. In odd spacetime dimensions the state with no particles on I- has no particles on I+ , implying the absence of particle production. In Kerr-dS, a thermal density matrix is found by tracing over causally inaccessible modes. Assuming Cardy's formula, the microscopic entropy of such a thermal state in the boundary CFT precisely equals the Bekenstein-Hawking value. Next, we construct de Sitter vacua of supercritical string theories in D > 10 dimensions. Compactifying D − 4 of these dimensions on a carefully constructed asymmetric orientifold projects out t...
Adiabatic Cooling of Antiprotons
Gabrielse, G; McConnell, R; Richerme, P; Kalra, R; Novitski, E; Grzonka, D; Oelert, W; Sefzick, T; Zielinski, M; Fitzakerley, D; George, M C; Hessels, E A; Storry, C H; Weel, M; Mullers, A; Walz, J
2011-01-01
Adiabatic cooling is shown to be a simple and effective method to cool many charged particles in a trap to very low temperatures. Up to 3 x 10(6) (p) over bar are cooled to 3.5 K-10(3) times more cold (p) over bar and a 3 times lower (p) over bar temperature than previously reported. A second cooling method cools (p) over bar plasmas via the synchrotron radiation of embedded (p) over bar (with many fewer (p) over bar than (p) over bar) in preparation for adiabatic cooling. No (p) over bar are lost during either process-a significant advantage for rare particles.
Thermal state of the general time-dependent harmonic oscillator
Indian Academy of Sciences (India)
Taking advantage of dynamical invariant operator, we derived quantum mechanical solution of general time-dependent harmonic oscillator. The uncertainty relation of the system is always larger than ħ=2 not only in number but also in the thermal state as expected. We used the diagonal elements of density operator ...
Magnesium Diboride Superconducting Coils for Adiabatic Demagnetization Refrigerators (ADR's) Project
National Aeronautics and Space Administration — For Adiabatic Demagnetization Refrigerators(ADR's) for space it is desirable to have very light weight, small diameter, high current density superconducting wires...
Semiconductor adiabatic qubits
Energy Technology Data Exchange (ETDEWEB)
Carroll, Malcolm S.; Witzel, Wayne; Jacobson, Noah Tobias; Ganti, Anand; Landahl, Andrew J.; Lilly, Michael; Nguyen, Khoi Thi; Bishop, Nathaniel; Carr, Stephen M.; Bussmann, Ezra; Nielsen, Erik; Levy, James Ewers; Blume-Kohout, Robin J.; Rahman, Rajib
2016-12-27
A quantum computing device that includes a plurality of semiconductor adiabatic qubits is described herein. The qubits are programmed with local biases and coupling terms between qubits that represent a problem of interest. The qubits are initialized by way of a tuneable parameter, a local tunnel coupling within each qubit, such that the qubits remain in a ground energy state, and that initial state is represented by the qubits being in a superposition of |0> and |1> states. The parameter is altered over time adiabatically or such that relaxation mechanisms maintain a large fraction of ground state occupation through decreasing the tunnel coupling barrier within each qubit with the appropriate schedule. The final state when tunnel coupling is effectively zero represents the solution state to the problem represented in the |0> and |1> basis, which can be accurately read at each qubit location.
Quantum Adiabatic Brachistochrone
Rezakhani, A. T.; Kuo, W.-J.; Hamma, A.; Lidar, D. A.; Zanardi, P.
2009-08-01
We formulate a time-optimal approach to adiabatic quantum computation (AQC). A corresponding natural Riemannian metric is also derived, through which AQC can be understood as the problem of finding a geodesic on the manifold of control parameters. This geometrization of AQC is demonstrated through two examples, where we show that it leads to improved performance of AQC, and sheds light on the roles of entanglement and curvature of the control manifold in algorithmic performance.
The Bloch wave operator: generalizations and applications: II. The time-dependent case
Energy Technology Data Exchange (ETDEWEB)
Jolicard, Georges [Observatoire de Besancon (UMR-CNRS 6091), Universite de Franche-Comte, 41 bis, Avenue de l' Observatoire, 25000 Besancon (France); Killingbeck, John P [Observatoire de Besancon (UMR-CNRS 6091), Universite de Franche-Comte, 41 bis, Avenue de l' Observatoire, 25000 Besancon (France); Mathematics Department, University of Hull, Hull HU6 7RX (United Kingdom)
2003-10-10
Part II of the review shows how the stationary Bloch wave operator of part I can be suitably modified to give a time-dependent wave operator. This operator makes it possible to use a relatively small active space in order to describe the dynamical processes which occur in quantum mechanical systems which have a time-dependent Hamiltonian. A close study is made of the links between the time-dependent and time-independent wave operators at the adiabatic limit; the analysis clarifies the way in which the wave operator formalism allows the time evolution of a system or a wave packet to be described in terms of a fast evolution inside the active space together with weak transitions out of this space which can be treated by perturbation methods. Two alternative wave operator equations of motion are derived and analysed. The first one is a non-linear differential equation in the usual Hilbert space; the second one is a differential equation in an extended Hilbert space with an extra time variable added and becomes equivalent to the usual Bloch equation when the Floquet Hamiltonian is taken in place of the ordinary Hamiltonian. A study is made of the close relationships between the time-dependent wave operator formalism, the Floquet theory and the (t, t') theory. Some original methods of solution of the two forms of wave operator equation are proposed and lead to new techniques of integration for the time-dependent Schroedinger equation (e.g., the generalized Green equation procedure). Mixed procedures involving both the time-independent and time-dependent wave operators are shown to be applicable to the internal eigenstate problem for large complex matrices. A detailed account is given of the description of inelastic and photoreactive processes by means of the time-dependent wave operator formalism, with particular attention to laser-molecule interactions. The emphasis is on projection operator techniques, with special attention being given to the method of selection
Competing risks and time-dependent covariates
DEFF Research Database (Denmark)
Cortese, Giuliana; Andersen, Per K
2010-01-01
Time-dependent covariates are frequently encountered in regression analysis for event history data and competing risks. They are often essential predictors, which cannot be substituted by time-fixed covariates. This study briefly recalls the different types of time-dependent covariates, as classi......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....... In a multi-state framework, a first approach uses internal covariates to define additional (intermediate) transient states in the competing risks model. Another approach is to apply the landmark analysis as described by van Houwelingen [Scandinavian Journal of Statistics 2007, 34, 70-85] in order to study...
Maximum time-dependent space-charge limited diode currents
Energy Technology Data Exchange (ETDEWEB)
Griswold, M. E. [Tri Alpha Energy, Inc., Rancho Santa Margarita, California 92688 (United States); Fisch, N. J. [Princeton Plasma Physics Laboratory, Princeton University, Princeton, New Jersey 08543 (United States)
2016-01-15
Recent papers claim that a one dimensional (1D) diode with a time-varying voltage drop can transmit current densities that exceed the Child-Langmuir (CL) limit on average, apparently contradicting a previous conjecture that there is a hard limit on the average current density across any 1D diode, as t → ∞, that is equal to the CL limit. However, these claims rest on a different definition of the CL limit, namely, a comparison between the time-averaged diode current and the adiabatic average of the expression for the stationary CL limit. If the current were considered as a function of the maximum applied voltage, rather than the average applied voltage, then the original conjecture would not have been refuted.
Time dependent policy-based access control
DEFF Research Database (Denmark)
Vasilikos, Panagiotis; Nielson, Flemming; Nielson, Hanne Riis
2017-01-01
also on other attributes of the environment such as the time. In this paper, we use systems of Timed Automata to model distributed systems and we present a logic in which one can express time-dependent policies for access control. We show how a fragment of our logic can be reduced to a logic...... 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....
Investigations of Low Temperature Time Dependent Cracking
Energy Technology Data Exchange (ETDEWEB)
Van der Sluys, W A; Robitz, E S; Young, B A; Bloom, J
2002-09-30
The objective of this project was to investigate metallurgical and mechanical phenomena associated with time dependent cracking of cold bent carbon steel piping at temperatures between 327 C and 360 C. Boiler piping failures have demonstrated that understanding the fundamental metallurgical and mechanical parameters controlling these failures is insufficient to eliminate it from the field. The results of the project consisted of the development of a testing methodology to reproduce low temperature time dependent cracking in laboratory specimens. This methodology was used to evaluate the cracking resistance of candidate heats in order to identify the factors that enhance cracking sensitivity. The resultant data was integrated into current available life prediction tools.
Theoretical information measurement in nonrelativistic time-dependent approach
Najafizade, S. A.; Hassanabadi, H.; Zarrinkamar, S.
2017-08-01
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 quantum fluid density functional theory of hydrogen ...
Indian Academy of Sciences (India)
Author Affiliations. Amita Wadehra1 B M Deb2. Department of Physics, Ohio State University, Columbus, OH 43210, USA; Institute of Science Education and Research, HC-VII, Sector III, Salt Lake, Kolkata 700 106 ...
Time-dependent current-density-functional theory for metals
Romaniello, Pina
2006-01-01
Materials have been used throughout history for their structural properties, e.g. ductility, elasticity, hardness etc., and later also for their physical properties, i.e., for their characteristic response to external perturbances. These last properties have been investigated in this thesis by using
Time-dependent first-principles approaches to PV materials
Energy Technology Data Exchange (ETDEWEB)
Miyamoto, Yoshiyuki [Nanosystem Research Institute, AIST, Central 2, 1-1-1, Umezono, Tsukuba, 305-8568 (Japan)
2013-12-10
Computational scheme for designing photovoltaic (PV) materials is presented. First-principles electron dynamics of photo-excitation and subsequent electron-hole splitting is performed based on the time-dependent density functional theory. Photo-induced enhancement of dipole moment was observed in a polar crystal and a donor-acceptor molecular pair. These experiences will pave a way to design PV material from first-principles simulations.
Time-dependent analysis of attacks
Arnold, Florian; Hermanns, H.; Pulungan, Reza; Stoelinga, Mariëlle Ida Antoinette
The success of a security attack crucially depends on time: the more time available to the attacker, the higher the probability of a successful attack; when given enough time, any system can be compromised. Insight in time-dependent behaviors of attacks and the evolution of the attacker’s success as
Amendt, Peter; Wilks, Scott
2012-01-01
The plasma analog of an adiabatic lapse rate (or temperature variation with height) in atmospheric physics is obtained. A new source of plasma temperature gradient in a binary ion species mixture is found that is proportional to the concentration gradient and difference in average ionization states . Application to inertial-confinement-fusion implosions indicates a potentially strong effect in plastic (CH) ablators that is not modeled with mainline (single-fluid) simulations. An associated plasma thermodiffusion coefficient is derived, and charge-state diffusion in a single-species plasma is also predicted.
Geometrizing adiabatic quantum computation
Rezakhani, Ali; Kuo, Wan-Jung; Hamma, Alioscia; Lidar, Daniel; Zanardi, Paolo
2010-03-01
A time-optimal approach to adiabatic quantum computation (AQC) is formulated. The corresponding natural Riemannian metric is also derived, through which AQC can be understood as the problem of finding a geodesic on the manifold of control parameters. We demonstrate this geometrization through some examples, where we show that it leads to improved performance of AQC, and sheds light on the roles of entanglement and curvature of the control manifold in algorithmic performance. The underlying connection with quantum phase transitions is also explored.
Directory of Open Access Journals (Sweden)
J. D. Biamonte
2011-06-01
Full Text Available In his famous 1981 talk, Feynman proposed that unlike classical computers, which would presumably experience an exponential slowdown when simulating quantum phenomena, a universal quantum simulator would not. An ideal quantum simulator would be controllable, and built using existing technology. In some cases, moving away from gate-model-based implementations of quantum computing may offer a more feasible solution for particular experimental implementations. Here we consider an adiabatic quantum simulator which simulates the ground state properties of sparse Hamiltonians consisting of one- and two-local interaction terms, using sparse Hamiltonians with at most three-local interactions. Properties of such Hamiltonians can be well approximated with Hamiltonians containing only two-local terms. The register holding the simulated ground state is brought adiabatically into interaction with a probe qubit, followed by a single diabatic gate operation on the probe which then undergoes free evolution until measured. This allows one to recover e.g. the ground state energy of the Hamiltonian being simulated. Given a ground state, this scheme can be used to verify the QMA-complete problem LOCAL HAMILTONIAN, and is therefore likely more powerful than classical computing.
Albash, Tameem; Lidar, Daniel A.
2018-01-01
Adiabatic quantum computing (AQC) started as an approach to solving optimization problems and has evolved into an important universal alternative to the standard circuit model of quantum computing, with deep connections to both classical and quantum complexity theory and condensed matter physics. This review gives an account of the major theoretical developments in the field, while focusing on the closed-system setting. The review is organized around a series of topics that are essential to an understanding of the underlying principles of AQC, its algorithmic accomplishments and limitations, and its scope in the more general setting of computational complexity theory. Several variants are presented of the adiabatic theorem, the cornerstone of AQC, and examples are given of explicit AQC algorithms that exhibit a quantum speedup. An overview of several proofs of the universality of AQC and related Hamiltonian quantum complexity theory is given. Considerable space is devoted to stoquastic AQC, the setting of most AQC work to date, where obstructions to success and their possible resolutions are discussed.
Evolution in time-dependent fitness landscapes
Wilke, Claus O.
1998-01-01
Evolution in changing environments is an important, but little studied aspect of the theory of evolution. The idea of adaptive walks in fitness landscapes has triggered a vast amount of research and has led to many important insights about the progress of evolution. Nevertheless, the small step to time-dependent fitness landscapes has most of the time not been taken. In this work, some elements of a theory of adaptive walks on changing fitness landscapes are proposed, and are subsequently app...
Time dependent conductivity in disordered systems
Ferreira,G.F. Leal; Costa, S. C.
1999-01-01
The time dependent current in disordered systems under a step applied voltage for a planar synmetry is deduced according to the continuous time random walk approximation. Known dielectric response functions like Cole-Cole, Davidson-Cole, Havriliak-Negami and a few others are used as hopping time distribution functions in order to generate conductive responses. A theoretical relation exists between the dielectric and the conductive response which is the same one prevailing between the time der...
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
Time-dependent fracture toughness of cornea.
Tonsomboon, Khaow; Koh, Ching Theng; Oyen, Michelle L
2014-06-01
The fracture and time-dependent properties of cornea are very important for the development of corneal scaffolds and prostheses. However, there has been no systematic study of cornea fracture; time-dependent behavior of cornea has never been investigated in a fracture context. In this work, fracture toughness of cornea was characterized by trouser tear tests, and time-dependent properties of cornea were examined by stress-relaxation and uniaxial tensile tests. Control experiments were performed on a photoelastic rubber sheet. Corneal fracture resistance was found to be strain-rate dependent, with values ranging from 3.39±0.57 to 5.40±0.48kJm(-2) over strain rates from 3 to 300mmmin(-1). Results from stress-relaxation tests confirmed that cornea is a nonlinear viscoelastic material. The cornea behaved closer to a viscous fluid at small strain but became relatively more elastic at larger strain. Although cornea properties are greatly dependent on time, the stress-strain responses of cornea were found to be insensitive to the strain rate when subjected to tensile loading. Copyright © 2014 Elsevier Ltd. All rights reserved.
Geometry of the Adiabatic Theorem
Lobo, Augusto Cesar; Ribeiro, Rafael Antunes; Ribeiro, Clyffe de Assis; Dieguez, Pedro Ruas
2012-01-01
We present a simple and pedagogical derivation of the quantum adiabatic theorem for two-level systems (a single qubit) based on geometrical structures of quantum mechanics developed by Anandan and Aharonov, among others. We have chosen to use only the minimum geometric structure needed for the understanding of the adiabatic theorem for this case.…
McMahon, Suzanne; Amirjalayer, Saeed; Buma, Wybren J; Halpin, Yvonne; Long, Conor; Rooney, A Denise; Woutersen, Sander; Pryce, Mary T
2015-09-21
The photophysics and photochemistry of [(CO)5MC(OMe)Me] (M = Cr or W) were investigated using picosecond time-resolved infrared spectroscopy (M = Cr or W), low-temperature matrix isolation techniques (M = Cr), and time-dependent density functional calculations (M = Cr or W). These studies provide unambiguous evidence for the photochemical formation of a long-lived, 18-electron metallaketene species capable of acting as a synthetically useful intermediate. For the Cr complex, an intermediate metallacyclopropanone singlet excited state was detected on the reaction path to the metallaketene species. This metallacyclopropanone excited state species has a lifetime of less than 100 ps and a characteristic bridging carbonyl band at 1770 cm(-1). The tungsten ketene species was also detected but in contrast to the chromium system, this forms directly from a low-lying triplet excited state. The electrochemical release of CO showed a greater efficiency for the chromium complex when compared to the tungsten.
Time-dependent spectral renormalization method
Cole, Justin T.; Musslimani, Ziad H.
2017-11-01
The spectral renormalization method was introduced by Ablowitz and Musslimani (2005) as an effective way to numerically compute (time-independent) bound states for certain nonlinear boundary value problems. In this paper, we extend those ideas to the time domain and introduce a time-dependent spectral renormalization method as a numerical means to simulate linear and nonlinear evolution equations. The essence of the method is to convert the underlying evolution equation from its partial or ordinary differential form (using Duhamel's principle) into an integral equation. The solution sought is then viewed as a fixed point in both space and time. The resulting integral equation is then numerically solved using a simple renormalized fixed-point iteration method. Convergence is achieved by introducing a time-dependent renormalization factor which is numerically computed from the physical properties of the governing evolution equation. The proposed method has the ability to incorporate physics into the simulations in the form of conservation laws or dissipation rates. This novel scheme is implemented on benchmark evolution equations: the classical nonlinear Schrödinger (NLS), integrable PT symmetric nonlocal NLS and the viscous Burgers' equations, each of which being a prototypical example of a conservative and dissipative dynamical system. Numerical implementation and algorithm performance are also discussed.
Constitutive model with time-dependent deformations
DEFF Research Database (Denmark)
Krogsbøll, Anette
1998-01-01
In many geological and Engineering problems it is necessary to transform information from one scale to another. Data collected at laboratory scale are often used to evaluate field problems on a much larger scale. This is certainly true for geological problems where extreme scale differences...... 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...... simultanelously. The model is based on concepts from elasticity and viscoplasticity theories. In addition to Hooke's law for the elastic behavior, the framework for the viscoplastic behavior consists, in the general case (two-dimensional or three-dimensional), of a yield surface, an associated flow rule...
The time dependence of fundamental constants
Energy Technology Data Exchange (ETDEWEB)
Udem, Thomas [Max-Planck Institut fuer Quantenoptik, Garching (Germany)
2008-07-01
Since Webb et al. have detected a slightly smaller fine structure constant by quasar absorption spectra about 10 billion years ago an old idea of P.A.M. Dirac from 1937 was revived. Using arguments philosophical in nature he speculated that fundamental constants should vary along with the expanding universe. For a long time the only possibility to search for these minute changes was to exploit the large look-back time of astronomical or geological observations. With the advent of frequency combs the possibility to check for these time variations in the laboratory with optical transitions in atoms, ions and molecules became readily available. Even though the time period covered by these laboratory measurements is typically 10 orders of magnitude shorter than for astronomical observations, they can be 10 orders of magnitude more accurate to provide comparable sensitivity. The question of the time dependence of fundamental constants is of high relevance in the context of modern cosmological models.
Adiabatic heating in impulsive solar flares
Maetzler, C.; Bai, T.; Crannell, C. J.; Frost, K. J.
1978-01-01
A study is made of adiabatic heating in two impulsive solar flares on the basis of dynamic X-ray spectra in the 28-254 keV range, H-alpha, microwave, and meter-wave radio observations. It is found that the X-ray spectra of the events are like those of thermal bremsstrahlung from single-temperature plasmas in the 10-60 keV range if photospheric albedo is taken into account. The temperature-emission correlation indicates adiabatic compression followed by adiabatic expansion and that the electron distribution remains isotropic. H-alpha data suggest compressive energy transfer. The projected areas and volumes of the flares are estimated assuming that X-ray and microwave emissions are produced in a single thermal plasma. Electron densities of about 10 to the 9th/cu cm are found for homogeneous, spherically symmetric sources. It is noted that the strong self-absorption of hot-plasma gyrosynchrotron radiation reveals low magnetic field strengths.
A theoretical study of time-dependent, ultrasound-induced acoustic streaming in microchannels
Muller, Peter Barkholt
2015-01-01
Based on first- and second-order perturbation theory, we present a numerical study of the temporal build-up and decay of unsteady acoustic fields and acoustic streaming flows actuated by vibrating walls in the transverse cross-sectional plane of a long straight microchannel under adiabatic conditions and assuming temperature-independent material parameters. The unsteady streaming flow is obtained by averaging the time-dependent velocity field over one oscillation period, and as time increases, it is shown to converge towards the well-known steady time-averaged solution calculated in the frequency domain. Scaling analysis reveals that the acoustic resonance builds up much faster than the acoustic streaming, implying that the radiation force may dominate over the drag force from streaming even for small particles. However, our numerical time-dependent analysis indicates that pulsed actuation does not reduce streaming significantly due to its slow decay. Our analysis also shows that for an acoustic resonance wit...
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 particle emission from fission products
Energy Technology Data Exchange (ETDEWEB)
Holloway, Shannon T [Los Alamos National Laboratory; Kawano, Toshihiko [Los Alamos National Laboratory; Moller, Peter [Los Alamos National Laboratory
2010-01-01
Decay heating following nuclear fission is an important factor in the design of nuclear facilities; impacting a variety of aspects ranging from cooling requirements to shielding design. Calculations of decay heat, often assumed to be a simple product of activity and average decay product energy, are complicated by the so called 'pandemonium effect'. Elucidated in the 1970's this complication arises from beta-decays feeding high-energy nuclear levels; redistributing the available energy between betas and gammas. Increased interest in improving the theoretical predictions of decay probabilities has been, in part, motivated by the recent experimental effort utilizing the Total Absorption Gamma-ray Spectrometer (TAGS) to determine individual beta-decay transition probabilities to individual nuclear levels. Accurate predictions of decay heating require a detailed understanding of these transition probabilities, accurate representation of particle decays as well as reliable predictions of temporal inventories from fissioning systems. We will discuss a recent LANL effort to provide a time dependent study of particle emission from fission products through a combination of Quasiparticle Random Phase Approximation (QRPA) predictions of beta-decay probabilities, statistical Hauser-Feshbach techniques to obtain particle and gamma-ray emissions in statistical Hauser-Feshbach and the nuclear inventory code, CINDER.
Time-dependent geminal method applied to laser-driven beryllium
Lötstedt, Erik; Kato, Tsuyoshi; Yamanouchi, Kaoru
2018-01-01
We introduce the time-dependent geminal method, in which the total wave function is written as an antisymmetrized product of time-dependent geminals. A geminal is a two-electron orbital depending on the coordinates of two electrons, and each geminal is expanded as a sum of products of time-dependent one-electron orbitals. The equation of motion for the geminal coefficients similar to the time-dependent Hartree-Fock equation is derived. The evaluation of the largest eigenvalues of the second-order reduced density matrix is proposed as a way to measure the extent of the intergeminal correlation in a time-dependent wave function. Using the time-dependent geminal method, we simulate the evolution of the time-dependent wave function of a beryllium atom exposed to an intense laser pulse at two different wavelengths, 400 and 10 nm. The results are compared to those obtained by the time-dependent Hartree-Fock method and by the multiconfiguration time-dependent Hartree-Fock method.
Smooth time-dependent receiver operating characteristic curve estimators.
Martínez-Camblor, Pablo; Pardo-Fernández, Juan Carlos
2017-01-01
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.
Adiabatic CMB perturbations in pre-big bang string cosmology
DEFF Research Database (Denmark)
Enqvist, Kari; Sloth, Martin Snoager
2001-01-01
We consider the pre-big bang scenario with a massive axion field which starts to dominate energy density when oscillating in an instanton-induced potential and subsequently reheats the universe as it decays into photons, thus creating adiabatic CMB perturbations. We find that the fluctuations in ...
Analysis of Adiabatic Batch Reactor
Directory of Open Access Journals (Sweden)
Erald Gjonaj
2016-05-01
Full Text Available A mixture of acetic anhydride is reacted with excess water in an adiabatic batch reactor to form an exothermic reaction. The concentration of acetic anhydride and the temperature inside the adiabatic batch reactor are calculated with an initial temperature of 20°C, an initial temperature of 30°C, and with a cooling jacket maintaining the temperature at a constant of 20°C. The graphs of the three different scenarios show that the highest temperatures will cause the reaction to occur faster.
Adiabatic Mass Loss Model in Binary Stars
Ge, H. W.
2012-07-01
Rapid mass transfer process in the interacting binary systems is very complicated. It relates to two basic problems in the binary star evolution, i.e., the dynamically unstable Roche-lobe overflow and the common envelope evolution. Both of the problems are very important and difficult to be modeled. In this PhD thesis, we focus on the rapid mass loss process of the donor in interacting binary systems. The application to the criterion of dynamically unstable mass transfer and the common envelope evolution are also included. Our results based on the adiabatic mass loss model could be used to improve the binary evolution theory, the binary population synthetic method, and other related aspects. We build up the adiabatic mass loss model. In this model, two approximations are included. The first one is that the energy generation and heat flow through the stellar interior can be neglected, hence the restructuring is adiabatic. The second one is that he stellar interior remains in hydrostatic equilibrium. We model this response by constructing model sequences, beginning with a donor star filling its Roche lobe at an arbitrary point in its evolution, holding its specific entropy and composition profiles fixed. These approximations are validated by the comparison with the time-dependent binary mass transfer calculations and the polytropic model for low mass zero-age main-sequence stars. In the dynamical time scale mass transfer, the adiabatic response of the donor star drives it to expand beyond its Roche lobe, leading to runaway mass transfer and the formation of a common envelope with its companion star. For donor stars with surface convection zones of any significant depth, this runaway condition is encountered early in mass transfer, if at all; but for main sequence stars with radiative envelopes, it may be encountered after a prolonged phase of thermal time scale mass transfer, so-called delayed dynamical instability. We identify the critical binary mass ratio for the
Adiabatic continuous stirred tank reactor
DEFF Research Database (Denmark)
Schroll-Fleischer, Eskild; Wu, Hao; Huusom, Jakob Kjøbsted
The present report documents the adiabatic CSTR experimental setup after it was refurbished in September 2017. The goal of the refurbishment was firstly to enable computer control of the experiment using the Open Process Control Unified Architecture (OPC-UA) standard, and secondly to improve...
Quantum adiabatic Markovian master equations
Albash, Tameem; Boixo, Sergio; Lidar, Daniel A.; Zanardi, Paolo
2012-12-01
We develop from first principles Markovian master equations suited for studying the time evolution of a system evolving adiabatically while coupled weakly to a thermal bath. We derive two sets of equations in the adiabatic limit, one using the rotating wave (secular) approximation that results in a master equation in Lindblad form, the other without the rotating wave approximation but not in Lindblad form. The two equations make markedly different predictions depending on whether or not the Lamb shift is included. Our analysis keeps track of the various time and energy scales associated with the various approximations we make, and thus allows for a systematic inclusion of higher order corrections, in particular beyond the adiabatic limit. We use our formalism to study the evolution of an Ising spin chain in a transverse field and coupled to a thermal bosonic bath, for which we identify four distinct evolution phases. While we do not expect this to be a generic feature, in one of these phases dissipation acts to increase the fidelity of the system state relative to the adiabatic ground state.
Adiabatic, Shock, and Plastic Work Heating of Solids and the Cylinder Test
National Research Council Canada - National Science Library
Ruden, E
2000-01-01
Solids subjected to high pressures, shocks, and/or deformation experience an increase in internal energy density and temperature due to adiabatic compression, shock heating, and plastic work heating, respectively...
Time Dependent Tunneling in Laser Irradiated Scanning Tunneling Microscope Junction
Park, Sookyung Hur
A principal motivation for the studies reported in this thesis was to obtain a theoretical explanation for the experimental results obtained by Nguyen et al. (1989) to determine the traversal time of an electron tunneling through a quantum mechanical barrier in a laser irradiated STM junction. The work therefore focused on the calculation of tunneling in a time-dependent oscillating barrier, and more specifically on the inelastic contributions to the tunneling current. To do so the kinetic formalism for tunneling was modified and extended to calculate inelastic processes in an irradiated tunneling junction. Furthermore, there is significant absorption of power from the laser beam in the junction electrodes resulting in thermal effects which can influence the tunneling. Extensive analysis of the spatial and temporal temperature distributions was first done for a realistic model of the diode emitter and anode using the Green function method. Specifically we considered (i) thermal effects due to surface heating of the absorbed laser radiation, (ii) the thermoelectric emf produced in the junction due to differential heating, and (iii) resistive and Thomson heat produced in the junction by laser induced currents. Using first-order time-dependent perturbation theory we also (iv) calculated the inelastic tunneling current due to a time dependent oscillating barrier produced by the antenna geometry of the STM junction. Lastly, we (v) formulated photo-assisted tunneling due to the electron -photon interaction in the junction using the second-quantization formalism. Although quite significant results were obtained for the tunneling current density as a function of frequency, gap distance and other junction parameters which gave insights into important features of the Nguyen et al. experiment (and tunneling characteristics of an irradiated STM in general), no single expression was derived or calculated results obtained which explains or fits all their observed data, or
Electronic structure and time-dependent description of rotational predissociation of LiH
DEFF Research Database (Denmark)
Jasik, P.; Sienkiewicz, J. E.; Domsta, J.
2017-01-01
The adiabatic potential energy curves of the 1Σ+ and 1Π states of the LiH molecule were calculated. They correlate asymptotically to atomic states, such as 2s + 1s, 2p + 1s, 3s + 1s, 3p + 1s, 3d + 1s, 4s + 1s, 4p + 1s and 4d + 1s. A very good agreement was found between our calculated spectroscopic...... parameters and the experimental ones. The dynamics of the rotational predissociation process of the 11Π state were studied by solving the time-dependent Schrödinger equation. The classical experiment of Velasco [Can. J. Phys., 1957, 35, 1204] on dissociation in the 11Π state is explained for the first time...
Charge and heat transport in soft nanosystems in the presence of time-dependent perturbations
Directory of Open Access Journals (Sweden)
Alberto Nocera
2016-03-01
Full Text Available Background: Soft nanosystems are electronic nanodevices, such as suspended carbon nanotubes or molecular junctions, whose transport properties are modulated by soft internal degrees of freedom, for example slow vibrational modes. Effects of the electron–vibration coupling on the charge and heat transport of soft nanoscopic systems are theoretically investigated in the presence of time-dependent perturbations, such as a forcing antenna or pumping terms between the leads and the nanosystem. A well-established approach valid for non-equilibrium adiabatic regimes is generalized to the case where external time-dependent perturbations are present. Then, a number of relevant applications of the method are reviewed for systems composed by a quantum dot (or molecule described by a single electronic level coupled to a vibrational mode.Results: Before introducing time-dependent perturbations, the range of validity of the adiabatic approach is discussed showing that a very good agreement with the results of an exact quantum calculation is obtained in the limit of low level occupation. Then, we show that the interplay between the low frequency vibrational modes and the electronic degrees of freedom affects the thermoelectric properties within the linear response regime finding out that the phonon thermal conductance provides an important contribution to the figure of merit at room temperature. Our work has been stimulated by recent experimental results on carbon nanotube electromechanical devices working in the semiclassical regime (resonator frequencies in the megahertz range compared to an electronic hopping frequency of the order of tens of gigahertz with extremely high quality factors. The nonlinear vibrational regime induced by the external antenna in such systems has been discussed within the non-perturbative adiabatic approach reproducing quantitatively the characteristic asymmetric shape of the current–frequency curves. Within the same set-up, we
A Many Particle Adiabatic Invariant
DEFF Research Database (Denmark)
Hjorth, Poul G.
1999-01-01
For a system of N charged particles moving in a homogeneous, sufficiently strong magnetic field, a many-particle adiabatic invariant constrains the collisional exchange of energy between the degrees of freedom perpendicular to and parallel to the magnetic field. A description of the phenomenon in...... in terms of Hamiltonian dynamics is given. The relation to the Equipartition Theorem of statistical Mechanics is briefly discussed....
On the time-dependent Aharonov–Bohm effect
Directory of Open Access Journals (Sweden)
Jian Jing
2017-11-01
Full Text Available The Aharonov–Bohm effect in the background of a time-dependent vector potential is re-examined for both non-relativistic and relativistic cases. Based on the solutions to the Schrodinger and Dirac equations which contain the time-dependent magnetic vector potential, we find that contrary to the conclusions in a recent paper (Singleton and Vagenas 2013 [4], the interference pattern will be altered with respect to time because of the time-dependent vector potential.
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
Transient Particle Energies in Shortcuts to Adiabatic Expansions of Harmonic Traps.
Cui, Yang-Yang; Chen, Xi; Muga, J G
2016-05-19
The expansion of a harmonic potential that holds a quantum particle may be realized without any final particle excitation but much faster than adiabatically via "shortcuts to adiabaticity" (STA). While ideally the process time can be reduced to zero, practical limitations and constraints impose minimal finite times for the externally controlled time-dependent frequency protocols. We examine the role of different time-averaged energies (total, kinetic, potential, nonadiabatic) and of the instantaneous power in characterizing or selecting different protocols. Specifically, we prove a virial theorem for STA processes, set minimal energies (or times) for given times (or energies), and discuss their realizability by means of Dirac impulses or otherwise.
Energy Technology Data Exchange (ETDEWEB)
Hernandez-Tenorio, C. [Benemerita Universidad Autonoma de Puebla, 7200 Puebla (Mexico) and Universidad Autonoma del Estado de Mexico (Mexico)]. E-mail: celso1@hotmail.com; Belyaeva, T.L. [Universidad Autonoma del Estado de Mexico (Mexico); Serkin, V.N. [Benemerita Universidad Autonoma de Puebla, 7200 Puebla (Mexico)
2007-09-01
The dynamics of nonlinear solitary waves is studied in the framework of the nonlinear Schroedinger equation model with time-dependent harmonic oscillator potential. The model allows one to analyse on general basis a variety of nonlinear phenomena appearing both in Bose-Einstein condensate, condensed matter physics, nonlinear optics, and biophysics. The soliton parametric resonance is investigated by using two complementary methods: the adiabatic perturbation theory and direct numerical experiments. Conditions for reversible and irreversible denaturation of soliton bound states are also considered.
Evaluation of Time-Dependent Behavior of Soils
DEFF Research Database (Denmark)
Augustesen, Anders; Liingaard, Morten; Lade, Poul V.
2004-01-01
The time-dependent behavior of soils has been investigated extensively through one-dimensional and triaxial test conditions. Most of the observations in literature have focused on the determination of the time-dependent behavior of clayey soils, whereas the reported experimental studies of granular...
New unconditionally stable algorithms to solve the time-dependent Maxwell equations
Kole, JS; Figge, MT; De Raedt, H; Sloot, P; Tan, CJK; Dongarra, JJ; Hoekstra, AG
2002-01-01
We present a family of unconditionally stable algorithms, based on the Suzuki product-formula approach, that solve the time-dependent Maxwell equations in systems with spatially varying permittivity and permeability. Salient features of these algorithms are illustrated by computing the density of
DEFF Research Database (Denmark)
Rotvig, J.; Smith, H.; Jauho, Antti-Pekka
1996-01-01
We present an analytical study of one-dimensional semiconductor superlattices in external electric fields, which may be time dependent. A number of general results for the (quasi)energies and eigenstates are derived. An equation of motion for the density matrix is obtained for a two-band model...
The Limit Behavior of a Stochastic Logistic Model with Individual Time-Dependent Rates
Directory of Open Access Journals (Sweden)
Yilun Shang
2013-01-01
Full Text Available We investigate a variant of the stochastic logistic model that allows individual variation and time-dependent infection and recovery rates. The model is described as a heterogeneous density dependent Markov chain. We show that the process can be approximated by a deterministic process defined by an integral equation as the population size grows.
Theory of Adiabatic Fountain Resonance
Williams, Gary A.
2017-06-01
The theory of "Adiabatic Fountain Resonance" with superfluid ^4{He} is clarified. In this geometry a film region between two silicon wafers bonded at their outer edge opens up to a central region with a free surface. We find that the resonance in this system is not a Helmholtz resonance as claimed by Gasparini et al., but in fact is a fourth sound resonance. We postulate that it occurs at relatively low frequency because the thin silicon wafers flex appreciably from the pressure oscillations of the sound wave.
Laser cooling by adiabatic transfer
Norcia, Matthew; Cline, Julia; Bartolotta, John; Holland, Murray; Thompson, James
2017-04-01
We have demonstrated a new method of laser cooling applicable to particles with narrow linewidth optical transitions. This simple and robust cooling mechanism uses a frequency-swept laser to adiabatically transfer atoms between internal and motional states. The role of spontaneous emission is reduced (though is still critical) compared to Doppler cooling. This allows us to achieve greater slowing forces than would be possible with Doppler cooling, and may make this an appealing technique for cooling molecules. In this talk, I will present a demonstration of this technique in a cold strontium system. DARPA QUASAR, NIST, NSF PFC.
Theoretical study of time-dependent, ultrasound-induced acoustic streaming in microchannels.
Muller, Peter Barkholt; Bruus, Henrik
2015-12-01
Based on first- and second-order perturbation theory, we present a numerical study of the temporal buildup and decay of unsteady acoustic fields and acoustic streaming flows actuated by vibrating walls in the transverse cross-sectional plane of a long straight microchannel under adiabatic conditions and assuming temperature-independent material parameters. The unsteady streaming flow is obtained by averaging the time-dependent velocity field over one oscillation period, and as time increases, it is shown to converge towards the well-known steady time-averaged solution calculated in the frequency domain. Scaling analysis reveals that the acoustic resonance builds up much faster than the acoustic streaming, implying that the radiation force may dominate over the drag force from streaming even for small particles. However, our numerical time-dependent analysis indicates that pulsed actuation does not reduce streaming significantly due to its slow decay. Our analysis also shows that for an acoustic resonance with a quality factor Q, the amplitude of the oscillating second-order velocity component is Q times larger than the usual second-order steady time-averaged velocity component. Consequently, the well-known criterion v(1)≪c(s) for the validity of the perturbation expansion is replaced by the more restrictive criterion v(1)≪c(s)/Q. Our numerical model is available as supplemental material in the form of comsol model files and matlab scripts.
Simulation of time-dependent Heisenberg models in one dimension
DEFF Research Database (Denmark)
Volosniev, A. G.; Hammer, H. -W.; Zinner, N. T.
2016-01-01
In this Letter, we provide a theoretical analysis of strongly interacting quantum systems confined by a time-dependent external potential in one spatial dimension. We show that such systems can be used to simulate spin chains described by Heisenberg Hamiltonians in which the exchange coupling...... constants can be manipulated by time-dependent driving of the shape of the external confinement. As illustrative examples, we consider a harmonic trapping potential with a variable frequency and an infinite square well potential with a time-dependent barrier in the middle....
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.
The telegraph equation for cosmic-ray transport with weak adiabatic focusing
Litvinenko, Y. E.; Schlickeiser, R.
2013-06-01
Time-dependent solutions of a spatial diffusion equation are often used to describe the transport of solar energetic particles, accelerated in large solar flares. Approximate analytical solutions of the diffusion approximation can complement and guide detailed numerical solutions of the Fokker-Planck equation for the particle distribution function. The accuracy of the diffusion approximation is limited, however, because the signal propagation speed is infinite in the diffusion limit. An improved description of cosmic-ray transport is provided by the telegraph equation, characterised by a finite signal propagation speed. We derive the telegraph equation for the particle density, taking into account adiabatic focusing in a large-scale interplanetary magnetic field in a weak focusing limit. As an illustration, we calculate a propagating pulse solution of the telegraph equation, determine the rise time when the maximum particle intensity is reached at a given distance from the Sun, and compare the results with those obtained in the diffusion approximation. In comparison with the diffusion equation, the telegraph equation predicts an asymmetrical shape of the pulse and a shorter rise time. These potentially significant differences suggest that the more accurate telegraph equation should be used in analysis of the solar energetic particle data, at least to quantify the accuracy of the focused diffusion model. Appendix A is available in electronic form at http://www.aanda.org
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.
Time-dependent rheological behaviour of bacterial cellulose hydrogel.
Gao, Xing; Shi, Zhijun; Kuśmierczyk, Piotr; Liu, Changqing; Yang, Guang; Sevostianov, Igor; Silberschmidt, Vadim V
2016-01-01
This work focuses on time-dependent rheological behaviour of bacterial cellulose (BC) hydrogel. Due to its ideal biocompatibility, BC hydrogel could be employed in biomedical applications. Considering the complexity of loading conditions in human body environment, time-dependent behaviour under relevant conditions should be understood. BC specimens are produced by Gluconacetobacter xylinus ATCC 53582 at static-culture conditions. Time-dependent behaviour of specimens at several stress levels is experimentally determined by uniaxial tensile creep tests. We use fraction-exponential operators to model the rheological behaviour. Such a representation allows combination of good accuracy in analytical description of viscoelastic behaviour of real materials and simplicity in solving boundary value problems. The obtained material parameters allow us to identify time-dependent behaviour of BC hydrogel at high stress level with sufficient accuracy. Copyright © 2015 Elsevier B.V. All rights reserved.
QCD string model for hybrid adiabatic potentials
Kalashnikova, Yu. S.; Kuzmenko, D. S.
2001-01-01
Hybrid adiabatic potentials are considered in the framework of the QCD string model. The einbein field formalism is applied to obtain the large-distance behaviour of adiabatic potentials. The calculated excitation curves are shown to be the result of interplay between potential-type longitudinal and string-type transverse vibrations. The results are compared with recent lattice data.
A scalable control system for a superconducting adiabatic quantum optimization processor
Johnson, M. W.; Bunyk, P.; Maibaum, F.; Tolkacheva, E.; Berkley, A. J.; Chapple, E. M.; Harris, R.; Johansson, J.; Lanting, T.; Perminov, I.; Ladizinsky, E.; Oh, T.; Rose, G.
2010-06-01
We have designed, fabricated and operated a scalable system for applying independently programmable time-independent, and limited time-dependent flux biases to control superconducting devices in an integrated circuit. Here we report on the operation of a system designed to supply 64 flux biases to devices in a circuit designed to be a unit cell for a superconducting adiabatic quantum optimization system. The system requires six digital address lines, two power lines, and a handful of global analog lines.
Dispersive Readout of Adiabatic Phases
Kohler, Sigmund
2017-11-01
We propose a protocol for the measurement of adiabatic phases of periodically driven quantum systems coupled to an open cavity that enables dispersive readout. It turns out that the cavity transmission exhibits peaks at frequencies determined by a resonance condition that involves the dynamical and the geometric phase. Since these phases scale differently with the driving frequency, one can determine them by fitting the peak positions to the theoretically expected behavior. For the derivation of the resonance condition and for a numerical study, we develop a Floquet theory for the dispersive readout of ac driven quantum systems. The feasibility is demonstrated for two test cases that generalize Landau-Zener-Stückelberg-Majorana interference to two-parameter driving.
PIPER Continuous Adiabatic Demagnetization Refrigerator
Kimball, Mark O.; Shirron, Peter J.; Canavan, Edgar R.; James, Bryan L.; Sampson, Michael A.; Letmate, Richard V.
2017-01-01
We report upon the development and testing of a 4-stage adiabatic demagnetization refrigerator (ADR) capable of continuous cooling at 0.100 Kelvin. This cooler is being built to cool the detector array aboard NASA's Primordial Inflation Polarization Explorer (PIPER) observatory. The goal of this balloon mission is to measure the primordial gravitational waves that should exist if the theory of cosmological inflation is correct. At altitude, the ADR will hold the array of transition-edge sensors at 100 mK continuously while periodically rejecting heat to a 1.2 K pumped helium bath. During testing on ground, the array is held at the same temperature but heat is rejected to a 4.2 K helium bath indicating the flexibility in this coolers design.
Adiabatic limit in perturbation theory
Epstein, H
1976-01-01
It is shown that, with correct mass and wave function renormalization, the time-ordered products for Wick polynomials T(L(y/sub 1/)...L(y/sub n/)) constructed by a method outlined in a previous paper (Epstein and Glaser, 1970) are such that the vectors of the form integral T(L(y/sub 1/)...L(y/sub n/)) g(y/sub 1/)...g(y/sub n/) psi dy/sub 1/...dy/sub n/ have limits when g tends to a constant, provided psi is chosen in a suitable dense domain. It follows that the S-matrix has unitary adiabatic limit as an operator-valued formal power series in Fock space. (4 refs).
High order variational solutions of time dependent neutron transport problems
Energy Technology Data Exchange (ETDEWEB)
Wilson, B.C.
1985-01-01
High order numerical solutions of the time-dependent one speed neutron transport equation are developed using cubic hermite polynomial trial functions, variational techniques, and exponential matrix operators. Two new numerical solutions are developed that are high order with respect to both time and space variables. In the first method, the time-dependent P/sub N/ equations are transformed into Generalized Telegrapher's Equations (GTE) that are valid for any order P/sub N/ approximation. The Generalized Telegrapher's Equations form a coupled set of second order differential equations with respect to both time and space. In the second method, the time-dependent P/sub N/ equations are transformed into coupled Transport Diffusion Equations (TDE), keeping the additional terms that maintain the transport nature of the solution. The Transport Diffusion Equations are first order in time and second order in space. Numerically evaluated time-dependent analytic solutions are also developed for homogeneous media transport problems in the P/sub 1/ and P/sub 3/ approximations via Laplace Transforms in order to validate the variational GTE and TDE solutions. The analytic solutions allow anisotropic scattering, up to the appropriate P/sub N/ order. The analytic solutions are not limited to the non-precise extrapolation boundary condition, like many time-dependent analytic P/sub N/ solutions, but allow any of the standard transport vacuum boundary condition approximations.
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.
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.
Partial evolution based local adiabatic quantum search
Sun, Jie; Lu, Song-Feng; Liu, Fang; Yang, Li-Ping
2012-01-01
Recently, Zhang and Lu provided a quantum search algorithm based on partial adiabatic evolution, which beats the time bound of local adiabatic search when the number of marked items in the unsorted database is larger than one. Later, they found that the above two adiabatic search algorithms had the same time complexity when there is only one marked item in the database. In the present paper, following the idea of Roland and Cerf [Roland J and Cerf N J 2002 Phys. Rev. A 65 042308], if within the small symmetric evolution interval defined by Zhang et al., a local adiabatic evolution is performed instead of the original “global" one, this “new" algorithm exhibits slightly better performance, although they are progressively equivalent with M increasing. In addition, the proof of the optimality for this partial evolution based local adiabatic search when M = 1 is also presented. Two other special cases of the adiabatic algorithm obtained by appropriately tuning the evolution interval of partial adiabatic evolution based quantum search, which are found to have the same phenomenon above, are also discussed.
Updated Time Dependent Sensitivity Corrections for STIS Spectral Modes
Carlberg, Joleen K.; Monroe, TalaWanda
2017-09-01
The sensitivities of the STIS CCD and MAMA detectors have been slowly changing over time, and these changes vary with wavelength. The STIS time dependent sensitivity monitors track these changes, which must be corrected to allow accurate flux calibration and exposure time calculation. Here, we present updated calculations of the time dependent relationships using data obtained through mid-Cycle 24. We also retested the validity of applying the relationships derived with the lower resolution spectra to the medium resolution first order modes and echelle modes, for which we find reasonable agreement in most of the modes.
Time-dependent thermal effects in GRB afterglows
Energy Technology Data Exchange (ETDEWEB)
Postnov, K.A.; Blinnikov, S.I.; Kosenko, D.I.; Sorokina, E.I
2004-06-01
Time-dependent thermal effects should accompany standard non-thermal afterglows of GRB when {gamma}-rays pass through inhomogeneous surroundings of the GRB site. Thermal relaxation of an optically thin plasma is calculated using time-dependent collisional ionization of the plasma ion species. X-ray emission lines are similar to those found in the fading X-ray afterglow of GRB 011211. Thermal relaxation of clouds or shells around the GRB site could also contribute to the varying late optical GRB afterglows, such as in GRB 021004 and GRB 030329.
Vacuum radiation induced by time dependent electric field
Energy Technology Data Exchange (ETDEWEB)
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.
Vacuum radiation induced by time dependent electric field
Directory of Open Access Journals (Sweden)
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.
Quantum adiabatic protocols using emergent local Hamiltonians.
Modak, Ranjan; Vidmar, Lev; Rigol, Marcos
2017-10-01
We present two applications of emergent local Hamiltonians to speed up quantum adiabatic protocols for isolated noninteracting and weakly interacting fermionic systems in one-dimensional lattices. We demonstrate how to extract maximal work from initial band-insulating states, and how to adiabatically transfer systems from linear and harmonic traps into box traps. Our protocols consist of two stages. The first one involves a free expansion followed by a quench to an emergent local Hamiltonian. In the second stage, the emergent local Hamiltonian is "turned off" quasistatically. For the adiabatic transfer from a harmonic trap, we consider both zero- and nonzero-temperature initial states.
Energy consumption for shortcuts to adiabaticity
Torrontegui, E.; Lizuain, I.; González-Resines, S.; Tobalina, A.; Ruschhaupt, A.; Kosloff, R.; Muga, J. G.
2017-08-01
Shortcuts to adiabaticity let a system reach the results of a slow adiabatic process in a shorter time. We propose to quantify the "energy cost" of the shortcut by the energy consumption of the system enlarged by including the control device. A mechanical model where the dynamics of the system and control device can be explicitly described illustrates that a broad range of possible values for the consumption is possible, including zero (above the adiabatic energy increment) when friction is negligible and the energy given away as negative power is stored and reused by perfect regenerative braking.
The nucleon localization function in static and time-dependent DFT
Schuetrumpf, Bastian; Zhang, Chunli
2017-11-01
Static and time-dependent density functional theory (DFT) calculations are often used to predict fission fragment distributions or fusion cross sections with great success. However, nuclear shell structure and clusterization effects are usually studied using the density distribution of the nucleons which is a poor indicator of these phenomena. In this work, we employ a measure called the localization function, which was first introduced in chemistry to visualize electronic bonds and recently applied to nuclear physics for light nuclei to reveal α-clustering. We show, that the localization function reveals the shell structure of the fragments in fission long before the scission point and also illustrates the shell structure of intermediate states in time-dependent DFT calculations.
Exact Quantum-Statistical Dynamics of Time-Dependent Generalized Oscillators
Kim, Sang Pyo; Page, Don N.
2002-01-01
Using linear invariant operators in a constructive way we find the most general thermal density operator and Wigner function for time-dependent generalized oscillators. The general Wigner function has five free parameters and describes the thermal Wigner function about a classical trajectory in phase space. The contour of the Wigner function depicts an elliptical orbit with a constant area moving about the classical trajectory, whose eccentricity determines the squeezing of the initial vacuum.
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…
Quantifying Time Dependent Moisture Storage and Transport Properties
DEFF Research Database (Denmark)
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...
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
Time-dependent fracture of early age concrete
DEFF Research Database (Denmark)
Østergaard, Lennart; Stang, Henrik; Olesen, John Forbes
2002-01-01
An experimental method suitable for the determination of the time-dependent tension softening response of early age concrete is presented. The method is based on the wedge splitting test by Tschegg, which is well known to be suited for the determination of fracture mechanical parameters, i...
Time dependent two phase flows in Magnetohydrodynamics: A ...
African Journals Online (AJOL)
The two regions are coupled by equating the velocity and shear stress at the interface. Using the Green\\'s function approach, expressions for velocity in both phases were obtained for general class of time dependent movement of boundary or sudden change in pressure gradient or both. As a special case, expressions for ...
Efficient Move Evaluations for Time-Dependent Vehicle Routing Problems
T.R. Visser (Thomas); R. Spliet (Remy)
2017-01-01
textabstractIn this paper we introduce several new methods for efficiently evaluating moves in neighborhood search heuristics for routing problems with time-dependent travel times. We consider both the case that route duration is constrained and the case that route duration appears in the objective.
Quantum response to time-dependent external fields
Miyashita, Seiji; Tanaka, Shu; Raedt, Hans De; Barbara, Bernard
2009-01-01
Recently, explicit real time dynamics has been studied in various systems. These quantum mechanical dynamics could provide new recipes in information processing. We study quantum dynamics under time dependent external fields, and explore how to control the quantum state, and also how to bring the
Time-dependent effects of cardiovascular exercise on memory
DEFF Research Database (Denmark)
Roig, Marc; Thomas, Richard; Mang, Cameron S
2016-01-01
We present new evidence supporting the hypothesis that the effects of cardiovascular exercise on memory can be regulated in a time-dependent manner. When the exercise stimulus is temporally coupled with specific phases of the memory formation process, a single bout of cardiovascular exercise may ...
PRODUCT FORMULA METHODS FOR TIME-DEPENDENT SCHRODINGER PROBLEMS
HUYGHEBAERT, J; DERAEDT, H
1990-01-01
This paper introduces a family of explicit and unconditionally stable algorithms for solving linear differential equations which contain a time-dependent Hermitian operator. Rigorous upper bounds are derived for two different `time-ordered' approximation schemes and for errors resulting from
Construction of an exact solution of time-dependent Ginzburg ...
Indian Academy of Sciences (India)
A new approach is taken to calculate the speed of front propagation at which the interface moves from a superconducting to a normal region in a superconducting sample. Using time-dependent Ginzburg–Landau (TDGL) equations we have calculated the speed by constructing a new exact solution. This approach is based ...
Construction of an exact solution of time-dependent Ginzburg ...
Indian Academy of Sciences (India)
Abstract. A new approach is taken to calculate the speed of front propagation at which the interface moves from a superconducting to a normal region in a superconducting sample. Using time-dependent Ginzburg–Landau (TDGL) equations we have calculated the speed by constructing a new exact solution. This approach ...
Jet methods in time-dependent Lagrangian biomechanics
Ivancevic, Tijana
2010-10-01
In this paper we propose the time-dependent generalization of an `ordinary' autonomous human biomechanics, in which total mechanical + biochemical energy is not conserved. We introduce a general framework for time-dependent biomechanics in terms of jet manifolds associated to the extended musculo-skeletal configuration manifold, called the configuration bundle. We start with an ordinary configuration manifold of human body motion, given as a set of its all active degrees of freedom (DOF) for a particular movement. This is a Riemannian manifold with a material metric tensor given by the total mass-inertia matrix of the human body segments. This is the base manifold for standard autonomous biomechanics. To make its time-dependent generalization, we need to extend it with a real time axis. By this extension, using techniques from fibre bundles, we defined the biomechanical configuration bundle. On the biomechanical bundle we define vector-fields, differential forms and affine connections, as well as the associated jet manifolds. Using the formalism of jet manifolds of velocities and accelerations, we develop the time-dependent Lagrangian biomechanics. Its underlying geometric evolution is given by the Ricci flow equation.
Thermal state of the general time-dependent harmonic oscillator
Indian Academy of Sciences (India)
the thermal state. In Ü2, we investigate quantum mechanical solution of the general time-dependent har- monic oscillator. The thermal state of the system is discussed in Ü3 on the basis of. Liouville–von Neumann approach. InÜ4, we will apply our theory for a special case which is the forced Caldirola–Kanai oscillator.
Time-Dependent Effects of Cardiovascular Exercise on Memory.
Roig, Marc; Thomas, Richard; Mang, Cameron S; Snow, Nicholas J; Ostadan, Fatemeh; Boyd, Lara A; Lundbye-Jensen, Jesper
2016-04-01
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 coupled temporally with specific phases of the memory formation process, a single bout of cardiovascular exercise may be sufficient to improve memory.
Longitudinal dispersion with time-dependent source concentration ...
Indian Academy of Sciences (India)
... to be zero. The time-dependent forms of unsteady velocities are considered in which one such form ,i.e., sinusoidal form represents the seasonal pattern in a year in tropical regions. The Laplace Transformation Technique (LTT)is used to get an analytical solution and a graphical representation is made through MATLAB.
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.
Chebyshev method to solve the time-dependent Maxwell equations
Raedt, H. De; Michielsen, K.; Kole, J.S.; Figge, M.T.; Landau, DP; Lewis, SP; Schuttler, HB
2003-01-01
We present a one-step algorithm to solve the time-dependent Maxwell equations for systems with spatially varying permittivity and permeability. We compare the results of this algorithm with those obtained from unconditionally stable algorithms and demonstrate that for a range of applications the
Selection and scheduling of jobs with time-dependent duration
African Journals Online (AJOL)
job scheduling where the duration of the jobs is time dependent [1, 6]. A vast number ..... The description of the variables required in modelling the case where the job duration depends on the start times is given .... (8), (18) and (19), that should also be taken into account and that are not reflected in. Table 1. All four of the ...
Thermoelectric Effects under Adiabatic Conditions
Directory of Open Access Journals (Sweden)
George Levy
2013-10-01
Full Text Available This paper investigates not fully explained voltage offsets observed by several researchers during the measurement of the Seebeck coefficient of high Z materials. These offsets, traditionally attributed to faulty laboratory procedures, have proven to have an irreducible component that cannot be fully eliminated in spite of careful laboratory procedures. In fact, these offsets are commonly observed and routinely subtracted out of commercially available Seebeck measurement systems. This paper offers a possible explanation based on the spontaneous formation of an adiabatic temperature gradient in the presence of a force field. The diffusion-diffusion heat transport mechanism is formulated and applied to predict two new thermoelectric effects. The first is the existence of a temperature gradient across a potential barrier in a semiconductor and the second is the Onsager reciprocal of the first, that is, the presence of a measureable voltage that arises across a junction when the temperature gradient is forced to zero by a thermal clamp. Suggested future research includes strategies for utilizing the new thermoelectric effects.
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.
State-to-state three-atom time-dependent reactive scattering in hyperspherical coordinates.
Crawford, Jeff; Parker, Gregory A
2013-02-07
We present a time-dependent, hyperspherical wave packet method for calculating three-atom state-to-state S-matrix elements. The wave packet is propagated in time using adiabatically adjusting, principal axes hyperspherical coordinates that treat all arrangement channels equivalently, allowing the simultaneous analysis of the products in all three arrangement channels. We take advantage of the symmetry of the potential energy surface and decompose the initial wave packet into its component irreducible representations, propagating each component separately. Each irreducible representation component of the wave packet is analyzed by projecting it onto the hyperspherical basis at a fixed, asymptotic hyperradius, and irreducible representation dependent S-matrix elements are obtained by matching the hyperspherical projections to symmetry-adapted Jacobi coordinate boundary conditions. We obtain arrangement channel-dependent S-matrix elements as linear combinations of the irreducible representation dependent elements. State-to-state H + H(2) and F + H(2) results for zero total angular momentum are presented.
Chakrabarti, Nikhil; Maity, Chandan; Schamel, Hans
2011-04-01
Compressional waves in a magnetized plasma of arbitrary resistivity are treated with the Lagrangian fluid approach. An exact nonlinear solution with a nontrivial space and time dependence is obtained with boundary conditions as in Harris’ current sheet. The solution shows competition among hydrodynamic convection, magnetic field diffusion, and dispersion. This results in a collapse of density and the magnetic field in the absence of dispersion. The dispersion effects arrest the collapse of density but not of the magnetic field. A possible application is in the early stage of magnetic star formation.
First passage time statistics of Brownian motion with purely time dependent drift and diffusion
Molini, A.; Talkner, P.; Katul, G. G.; Porporato, A.
2011-06-01
Systems where resource availability approaches a critical threshold are common to many engineering and scientific applications and often necessitate the estimation of first passage time statistics of a Brownian motion (Bm) driven by time-dependent drift and diffusion coefficients. Modeling such systems requires solving the associated Fokker-Planck equation subject to an absorbing barrier. Transitional probabilities are derived via the method of images, whose applicability to time dependent problems is shown to be limited to state-independent drift and diffusion coefficients that only depend on time and are proportional to each other. First passage time statistics, such as the survival probabilities and first passage time densities are obtained analytically. The analysis includes the study of different functional forms of the time dependent drift and diffusion, including power-law time dependence and different periodic drivers. As a case study of these theoretical results, a stochastic model of water resources availability in snowmelt dominated regions is presented, where both temperature effects and snow-precipitation input are incorporated.
Dyvorne, Hadrien; O'Halloran, Rafael; Balchandani, Priti
2016-05-01
To improve ultrahigh field diffusion-weighted imaging (DWI) in the presence of inhomogeneous transmit B1 field by designing a novel semi-adiabatic single-refocused DWI technique. A 180° slice-selective, adiabatic radiofrequency (RF) pulse of 4 ms duration was designed using the adiabatic Shinnar-Le Roux algorithm. A matched-phase slice-selective 90° RF pulse of 8 ms duration was designed to compensate the nonlinear phase of the adiabatic 180° RF pulse. The resulting RF pulse combination, matched-phase adiabatic spin echo (MASE), was integrated into a single-shot echo planar DWI sequence. The performance of this sequence was compared with single-refocused Stejskal-Tanner (ST), twice-refocused spin echo (TRSE) and twice-refocused adiabatic spin echo (TRASE) in simulations, phantoms, and healthy volunteers at 7 Tesla (T). In regions with inhomogeneous B1 , MASE resulted in increased signal intensity compared with ST (up to 64%). Moderate increase in specific absorption rate (35-39%) was observed for adiabatic RF pulses. MASE resulted in higher signal homogeneity at 7T, leading to improved visualization of measures derived from diffusion-weighted images such as white matter tractography and track density images. Efficient adiabatic SLR pulses can be adapted to single-refocused DWI, leading to substantially improved signal uniformity when compared with conventional acquisitions. © 2015 Wiley Periodicals, Inc.
Handling Time-dependent Variables: Antibiotics and Antibiotic Resistance.
Munoz-Price, L Silvia; Frencken, Jos F; Tarima, Sergey; Bonten, Marc
2016-06-15
Elucidating quantitative associations between antibiotic exposure and antibiotic resistance development is important. In the absence of randomized trials, observational studies are the next best alternative to derive such estimates. Yet, as antibiotics are prescribed for varying time periods, antibiotics constitute time-dependent exposures. Cox regression models are suited for determining such associations. After explaining the concepts of hazard, hazard ratio, and proportional hazards, the effects of treating antibiotic exposure as fixed or time-dependent variables are illustrated and discussed. Wider acceptance of these techniques will improve quantification of the effects of antibiotics on antibiotic resistance development and provide better evidence for guideline recommendations. © The Author 2016. Published by Oxford University Press for the Infectious Diseases Society of America. All rights reserved. For permissions, e-mail journals.permissions@oup.com.
K shortest paths in stochastic time-dependent networks
DEFF Research Database (Denmark)
Nielsen, Lars Relund; Pretolani, Daniele; Andersen, Kim Allan
2004-01-01
A substantial amount of research has been devoted to the shortest path problem in networks where travel times are stochastic or (deterministic and) time-dependent. More recently, a growing interest has been attracted by networks that are both stochastic and time-dependent. In these networks......, the best route choice is not necessarily a path, but rather a time-adaptive strategy that assigns successors to nodes as a function of time. In some particular cases, the shortest origin-destination path must nevertheless be chosen a priori, since time-adaptive choices are not allowed. Unfortunately......, finding the a priori shortest path is NP-hard, while the best time-adaptive strategy can be found in polynomial time. In this paper, we propose a solution method for the a priori shortest path problem, and we show that it can be easily adapted to the ranking of the first K shortest paths. Moreover, we...
Time-dependent buoyant puff model for explosive sources
Energy Technology Data Exchange (ETDEWEB)
Kansa, E.J.
1997-01-01
Several models exist to predict the time dependent behavior of bouyant puffs that result from explosions. This paper presents a new model that is derived from the strong conservative form of the conservation partial differential equations that are integrated over space to yield a coupled system of time dependent nonlinear ordinary differential equations. This model permits the cloud to evolve from an intial spherical shape not an ellipsoidal shape. It ignores the Boussinesq approximation, and treats the turbulence that is generated by the puff itself and the ambient atmospheric tubulence as separate mechanisms in determining the puff history. The puff cloud rise history was found to depend no only on the mass and initial temperature of the explosion, but also upon the stability conditions of the ambient atmosphere. This model was calibrated by comparison with the Roller Coaster experiments.
Clean Time-Dependent String Backgrounds from Bubble Baths
Energy Technology Data Exchange (ETDEWEB)
Silverstein, Eva M
2002-08-08
We consider the set of controlled time-dependent backgrounds of general relativity and string theory describing ''bubbles of nothing'', obtained via double analytic continuation of black hole solutions. We analyze their quantum stability, uncover some novel features of their dynamics, identify their causal structure and observables, and compute their particle production spectrum. We present a general relation between squeezed states, such as those arising in cosmological particle creation, and nonlocal theories on the string worldsheet. The bubble backgrounds have various aspects in common with de Sitter space, Rindler space, and moving mirror systems, but constitute controlled solutions of general relativity and string theory with no external forces. They provide a useful theoretical laboratory for studying issues of observables in systems with cosmological horizons, particle creation, and time-dependent string perturbation theory.
Neutron star dynamics under time-dependent external torques
Gügercinoǧlu, Erbil; Alpar, M. Ali
2017-11-01
The two-component model describes neutron star dynamics incorporating the response of the superfluid interior. Conventional solutions and applications involve constant external torques, as appropriate for radio pulsars on dynamical time-scales. We present the general solution of two-component dynamics under arbitrary time-dependent external torques, with internal torques that are linear in the rotation rates, or with the extremely non-linear internal torques due to vortex creep. The two-component model incorporating the response of linear or non-linear internal torques can now be applied not only to radio pulsars but also to magnetars and to neutron stars in binary systems, with strong observed variability and noise in the spin-down or spin-up rates. Our results allow the extraction of the time-dependent external torques from the observed spin-down (or spin-up) time series, \\dot{Ω }(t). Applications are discussed.
Time-dependent phase error correction using digital waveform synthesis
Energy Technology Data Exchange (ETDEWEB)
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.
Student understanding of time dependence in quantum mechanics
Directory of Open Access Journals (Sweden)
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.
Piecewise exponential survival trees with time-dependent covariates.
Huang, X; Chen, S; Soong, S J
1998-12-01
Survival trees methods are nonparametric alternatives to the semiparametric Cox regression in survival analysis. In this paper, a tree-based method for censored survival data with time-dependent covariates is proposed. The proposed method assumes a very general model for the hazard function and is fully nonparametric. The recursive partitioning algorithm uses the likelihood estimation procedure to grow trees under a piecewise exponential structure that handles time-dependent covariates in a parallel way to time-independent covariates. In general, the estimated hazard at a node gives the risk for a group of individuals during a specific time period. Both cross-validation and bootstrap resampling techniques are implemented in the tree selection procedure. The performance of the proposed survival trees method is shown to be good through simulation and application to real data.
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.
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.
The time dependence of molecular iodine emission from Laminaria digitata
Directory of Open Access Journals (Sweden)
J. Orphal
2009-02-01
Full Text Available We present the first in situ detection of molecular iodine emitted from the brown macroalga Laminaria digitata under natural stress conditions. We show that the release of I2 occurs in short, strong bursts with a complex time signature. The new data indicate that algal control of I2 release in the form of an oscillatory time-dependence may be based on a nonlinear autocatalytic reaction scheme which is closely linked to the production of H2O2.
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.
Spatial representation of temporal information through spike timing dependent plasticity
Nowotny, Thomas; Rabinovich, Misha I; Abarbanel, Henry D. I.
2003-01-01
We suggest a mechanism based on spike-timing-dependent plasticity (STDP) of synapses to store, retrieve and predict temporal sequences. The mechanism is demonstrated in a model system of simplified integrate-and-fire type neurons densely connected by STDP synapses. All synapses are modified according to the so-called normal STDP rule observed in various real biological synapses. After conditioning through repeated input of a limited number of temporal sequences, the system is able to complete...
Vehicle routing with stochastic time-dependent travel times
Lecluyse, C.; Woensel, van, T Tom; Peremans, H
2009-01-01
Abstract: 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 traffic congestion is captured based on queueing theory in an analytical way and applied to the VRP problem. In this paper, we in- troduce the variability in the traffic flows into the mod...
Neutrino flavor instabilities in a time-dependent supernova model
Directory of Open Access Journals (Sweden)
Sajad Abbar
2015-12-01
Full Text Available A dense neutrino medium such as that inside a core-collapse supernova can experience collective flavor conversion or oscillations because of the neutral-current weak interaction among the neutrinos. This phenomenon has been studied in a restricted, stationary supernova model which possesses the (spatial spherical symmetry about the center of the supernova and the (directional axial symmetry around the radial direction. Recently it has been shown that these spatial and directional symmetries can be broken spontaneously by collective neutrino oscillations. In this letter we analyze the neutrino flavor instabilities in a time-dependent supernova model. Our results show that collective neutrino oscillations start at approximately the same radius in both the stationary and time-dependent supernova models unless there exist very rapid variations in local physical conditions on timescales of a few microseconds or shorter. Our results also suggest that collective neutrino oscillations can vary rapidly with time in the regimes where they do occur which need to be studied in time-dependent supernova models.
Adiabatic approximation for the evolution generated by an A-uniformly pseudo-Hermitian Hamiltonian
Wang, Wenhua; Cao, Huaixin; Chen, Zhengli
2017-09-01
We discuss an adiabatic approximation for the evolution generated by an A-uniformly pseudo-Hermitian Hamiltonian H(t). Such a Hamiltonian is a time-dependent operator H(t) similar to a time-dependent Hermitian Hamiltonian G(t) under a time-independent invertible operator A. Using the relation between the solutions of the evolution equations H(t) and G(t), we prove that H(t) and H† (t) have the same real eigenvalues and the corresponding eigenvectors form two biorthogonal Riesz bases for the state space. For the adiabatic approximate solution in case of the minimum eigenvalue and the ground state of the operator H(t), we prove that this solution coincides with the system state at every instant if and only if the ground eigenvector is time-independent. We also find two upper bounds for the adiabatic approximation error in terms of the norm distance and in terms of the generalized fidelity. We illustrate the obtained results with several examples.
Measurement of the Time Dependence of Neutron Slowing-Down and Therma in Heavy Water
Energy Technology Data Exchange (ETDEWEB)
Moeller, E.
1966-03-15
The behaviour of neutrons during their slowing-down and thermalization in heavy water has been followed on the time scale by measurements of the time-dependent rate of reaction between the flux and the three spectrum indicators indium, cadmium and gadolinium. The space dependence of the reaction rate curves has also been studied. The time-dependent density at 1.46 eV is well reproduced by a function, given by von Dardel, and a time for the maximum density of 7.1 {+-} 0.3 {mu}s has been obtained for this energy in deuterium gas in agreement with the theoretical value of 7.2 {mu}s. The spatial variation of this time is in accord with the calculations by Claesson. The slowing- down time to 0.2 eV has been found to be 16.3 {+-}2.4 {mu}s. The approach to the equilibrium spectrum takes place with a time constant of 33 {+-}4 {mu}s, and the equilibrium has been established after about 200 {mu}s. Comparison of the measured curves for cadmium and gadolinium with multigroup calculations of the time-dependent flux and reaction rate show the superiority of the scattering models for heavy water of Butler and of Brown and St. John over the mass 2 gas model. The experiment has been supplemented with Monte Carlo calculations of the slowing down time.
Progress Report on Alloy 617 Time Dependent Allowables
Energy Technology Data Exchange (ETDEWEB)
Wright, Julie Knibloe [Idaho National Lab. (INL), Idaho Falls, ID (United States)
2015-06-01
Time dependent allowable stresses are required in the ASME Boiler and Pressure Vessel Code for design of components in the temperature range where time dependent deformation (i.e., creep) is expected to become significant. There are time dependent allowable stresses in Section IID of the Code for use in the non-nuclear construction codes, however, there are additional criteria that must be considered in developing time dependent allowables for nuclear components. These criteria are specified in Section III NH. St is defined as the lesser of three quantities: 100% of the average stress required to obtain a total (elastic, plastic, primary and secondary creep) strain of 1%; 67% of the minimum stress to cause rupture; and 80% of the minimum stress to cause the initiation of tertiary creep. The values are reported for a range of temperatures and for time increments up to 100,000 hours. These values are determined from uniaxial creep tests, which involve the elevated temperature application of a constant load which is relatively small, resulting in deformation over a long time period prior to rupture. The stress which is the minimum resulting from these criteria is the time dependent allowable stress St. In this report data from a large number of creep and creep-rupture tests on Alloy 617 are analyzed using the ASME Section III NH criteria. Data which are used in the analysis are from the ongoing DOE sponsored high temperature materials program, form Korea Atomic Energy Institute through the Generation IV VHTR Materials Program and historical data from previous HTR research and vendor data generated in developing the alloy. It is found that the tertiary creep criterion determines St at highest temperatures, while the stress to cause 1% total strain controls at low temperatures. The ASME Section III Working Group on Allowable Stress Criteria has recommended that the uncertainties associated with determining the onset of tertiary creep and the lack of significant
Assessment of total efficiency in adiabatic engines
Mitianiec, W.
2016-09-01
The paper presents influence of ceramic coating in all surfaces of the combustion chamber of SI four-stroke engine on working parameters mainly on heat balance and total efficiency. Three cases of engine were considered: standard without ceramic coating, fully adiabatic combustion chamber and engine with different thickness of ceramic coating. Consideration of adiabatic or semi-adiabatic engine was connected with mathematical modelling of heat transfer from the cylinder gas to the cooling medium. This model takes into account changeable convection coefficient based on the experimental formulas of Woschni, heat conductivity of multi-layer walls and also small effect of radiation in SI engines. The simulation model was elaborated with full heat transfer to the cooling medium and unsteady gas flow in the engine intake and exhaust systems. The computer program taking into account 0D model of engine processes in the cylinder and 1D model of gas flow was elaborated for determination of many basic engine thermodynamic parameters for Suzuki DR-Z400S 400 cc SI engine. The paper presents calculation results of influence of the ceramic coating thickness on indicated pressure, specific fuel consumption, cooling and exhaust heat losses. Next it were presented comparisons of effective power, heat losses in the cooling and exhaust systems, total efficiency in function of engine rotational speed and also comparison of temperature inside the cylinder for standard, semi-adiabatic and full adiabatic engine. On the basis of the achieved results it was found higher total efficiency of adiabatic engines at 2500 rpm from 27% for standard engine to 37% for full adiabatic engine.
Time-dependent tunneling of spin-polarized electrons in coupled quantum wells
Energy Technology Data Exchange (ETDEWEB)
Cruz, H; Luis, D [Departamento de Fisica Basica, Universidad de La Laguna, 38204 La Laguna, Tenerife (Spain)], E-mail: hcruz@ull.es
2008-02-15
We have solved the in-plane momentum-dependent effective-mass nonlinear Schroedinger equation for a spin-polarized electron wave packet in a InAs double quantum well system with an interlayer voltage. Considering a time-dependent Hartree potential, we have calculated the spin-polarized nonlinear electron dynamics between both quantum wells at different in-plane momentum values and applied bias. The spin-splitting caused by the Rashba effect is combined with the level matching between the spin dependent resonant tunneling levels making possible the observed local spin density oscillations which depend on the applied bias value. The filtering efficiency has been studied using time-dependent calculations.
Variational superposed Gaussian approximation for time-dependent solutions of Langevin equations.
Hasegawa, Yoshihiko
2015-04-01
We propose a variational superposed Gaussian approximation (VSGA) for dynamical solutions of Langevin equations subject to applied signals, determining time-dependent parameters of superposed Gaussian distributions by the variational principle. We apply the proposed VSGA to systems driven by a chaotic signal, where the conventional Fourier method cannot be adopted, and calculate the time evolution of probability density functions (PDFs) and moments. Both white and colored Gaussian noises terms are included to describe fluctuations. Our calculations show that time-dependent PDFs obtained by VSGA agree excellently with those obtained by Monte Carlo simulations. The correlation between the chaotic input signal and the mean response are also calculated as a function of the noise intensity, which confirms the occurrence of aperiodic stochastic resonance with both white and colored noises.
Lutsenko, N. A.; Fetsov, S. S.
2017-10-01
Mathematical model and numerical method are proposed for investigating the one-dimensional time-dependent gas flows through a packed bed of encapsulated Phase Change Material (PCM). The model is based on the assumption of interacting interpenetrating continua and includes equations of state, continuity, momentum conservation and energy for PCM and gas. The advantage of the method is that it does not require predicting the location of phase transition zone and can define it automatically as in a usual shock-capturing method. One of the applications of the developed numerical model is the simulation of novel Adiabatic Compressed Air Energy Storage system (A-CAES) with Thermal Energy Storage subsystem (TES) based on using the encapsulated PCM in packed bed. Preliminary test calculations give hope that the method can be effectively applied in the future for modelling the charge and discharge processes in such TES with PCM.
Characterizing time-dependent mechanics in metallic MEMS
Directory of Open Access Journals (Sweden)
Geers M.G.D.
2010-06-01
Full Text Available Experiments for characterization of time-dependent material properties in free-standing metallic microelectromechanical system (MEMS pose challenges: e.g. fabrication and handling (sub-μm sized specimens, control and measurement of sub-μN loads and sub-μm displacements over long periods and various temperatures [1]. A variety of experimental setups have been reported each having their pros and cons. One example is a micro-tensile tester with an ingenious electro-static specimen gripping system [2] aiding simple specimen design giving good results at μN and sub-μm levels, but without in-situ full-field observations. Other progressive examples assimilate the specimen, MEMS actuators and load cells on a single chip [3,4] yielding significant results at nN and nm levels with in-situ TEM/SEM observability, though not without complications: complex load actuator/sensor calibration per chip, measures to reduce fabrication failure and unfeasible cofabrication on wafers with commercial metallic MEMS. This work aims to overcome these drawbacks by developing experimental methods with high sensitivity, precision and in-situ full-field observation capabilities. Moreover, these should be applicable to simple free-standing metallic MEMS that can be co-fabricated with commercial devices. These methods will then serve in systematic studies into size-effects in time-dependent material properties. First a numeric-experimental method is developed. It characterizes bending deformation of onwafer μm-sized aluminum cantilevers. A specially designed micro-clamp is used to mechanically apply a constant precise deflection of the beam (zres <50 nm for a prolonged period, see fig. 1. After this period, the deflection by the micro-clamp is removed. Full-field height maps with the ensuing deformation are measured over time with confocal optical profilometry (COP. This yields the tip deflection as function of time with ~3 nm precision, see fig.2. To extract material
Time-Dependent Neutron and Photon Dose-Field Analysis
Energy Technology Data Exchange (ETDEWEB)
Wooten, Hasani Omar [Georgia Inst. of Technology, Atlanta, GA (United States)
2005-08-01
A unique tool is developed that allows the user to model physical representations of complicated glovebox facilities in two dimensions and determine neutral-particle flux and ambient dose-equivalent fields throughout that geometry. The Pandemonium code, originally designed to determine flux and dose-rates only, is improved to include realistic glovebox geometries, time-dependent source and detector positions, time-dependent shielding thickness calculations, time-integrated doses, a representative criticality accident scenario based on time-dependent reactor kinetics, and more rigorous photon treatment. A primary benefit of this work has been an extensive analysis and improvement of the photon model that is not limited to the application described in this thesis. The photon model has been extended in energy range to 10 MeV to include photons from fission and new photon buildup factors have been included that account for the effects of photon buildup at slant-path thicknesses as a function of angle, where the mean free path thickness has been preserved. The overall system of codes is user-friendly and it is directly applicable to facilities such as the plutonium facility at Los Alamos National Laboratory, where high-intensity neutron and photon emitters are regularly used. The codes may be used to determine a priori doses for given work scenarios in an effort to supply dose information to process models which will in turn assist decision makers on ensuring as low as reasonably achievable (ALARA) compliance. In addition, coupling the computational results of these tools with the process model visualization tools will help to increase worker safety and radiological safety awareness.
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.
Time-dependent photon migration using path integrals
Perelman, Lev T.; Wu, Jun; Wang, Yang; Itzkan, Irving; Dasari, Ramachandra R.; Feld, Michael S.
1995-06-01
We present an approach to the problem of light propagation in turbid media based on the path integral formalism. The method of analysis provides solutions to the time-dependent equation of radiative transfer for a number of cases for which known approximations, including the diffusion approximation, are not applicable. The theory and experiments show that trajectories of photon traversing a turbid medium cluster around a well defined, time-resolved path called a classical path. This concept is a powerful tool, and it provides physical insight into optical propagation in turbid media.
Time dependent heat transport in subcooled superfluid helium
Seyfert, P.; Lafferranderie, J.; Claudet, G.
The authors present an extensive study on the behaviour of time dependent heat transport in subcooled He II under conditions which are closely related to the cooling problem of superconducting magnets. Experimental results on the delay for onset of burnout and on the transient recovery from burnout are discussed. A theoretical model is derived from the assumption that heat diffusion characterized by the Gorter-Mellink equation is the dominant mode of heat transport and that thermal waves play no direct role in this connection. The comparison of experimental and calculated results shows a very satisfactory agreement which fully validates the model.
Characterization of Models for Time-Dependent Behavior of Soils
DEFF Research Database (Denmark)
Liingaard, Morten; Augustesen, Anders; Lade, Poul V.
2004-01-01
developed for metals and steel but are, to some extent, used to characterize time effects in geomaterials. The third part is a review of constitutive laws that describe not only viscous effects but also the inviscid ( rate-independent) behavior of soils, in principle, under any possible loading condition...... 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...
Filter frequency response of time dependent signal using Laplace transform
Energy Technology Data Exchange (ETDEWEB)
Shestakov, Aleksei I. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
2018-01-16
We analyze the effect a filter has on a time dependent signal x(t). If X(s) is the Laplace transform of x and H (s) is the filter Transfer function, the response in frequency space is X (s) H (s). Consequently, in real space, the response is the convolution (x*h) (t), where hi is the Laplace inverse of H. Effects are analyzed and analytically for functions such as (t/t_{c})^{2} e^{-t/t$_c$}, where t_{c} = const. We consider lowpass, highpass and bandpass filters.
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.
Noether symmetries and integrability in time-dependent Hamiltonian mechanics
Directory of Open Access Journals (Sweden)
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.
Characterization of time-dependent anelastic microbeam bending mechanics
Bergers, L. I. J. C.; Hoefnagels, J. P. M.; Geers, M. G. D.
2014-09-01
This paper presents an accurate yet straightforward methodology for characterizing time-dependent anelastic mechanics of thin metal films employed in metalic microelectromechanical systems (MEMS). The deflection of microbeams is controlled with a mechanical micro-clamp, measured with digital holographic microscopy and processed with global digital image correlation (GDIC). The GDIC processing directly incorporates kinematics into the three-dimensional correlation problem, describing drift-induced rigid body motion and the beam deflection. This yields beam curvature measurements with a resolution of films thinner than 5 µm, a strain resolution of film mechanics research for MEMS development.
Analytical study of the time dependent spacecraft-plasma interaction
Cipolla, J. W., Jr.; Silevitch, M. B.
1979-01-01
A study of the time dependent interaction of an initially uniform equilibrium plasma with a plane conducting surface was made in order to achieve a more complete understanding of the dynamics of the charging process and of the approach to the floating potential on the surface. Numerical solutions of the cold ion equations of motion in conjunction with equilibrium electrons and Poisson's equation show the formation of an ion-rich sheath near the surface and the coupling of the non-neutral region to the undisturbed plasma through a quasineutral rarefaction. Analytical treatment of the quasineutral region showed excellent agreement (within 1 percent) with the numerical results.
Rayleigh-Benard convection with time-dependent boundary conditions
Energy Technology Data Exchange (ETDEWEB)
Swift, J.B.; Hohenberg, P.C.
1989-04-15
The 13-mode Lorenz model previously introduced to describe hexagons and rolls in a Rayleigh-Benard cell with periodic modulation of the lower plate is generalized to arbitrary time dependence of both upper and lower plates. Earlier results of Krishnamurti (J. Fluid Mech. 33, 445 (1968); 33, 457 (1968)) for the case of a linear ramp with constant temperature difference are recovered. The conditions for observing hexagons are derived analytically for periodic modulation with different frequencies, amplitudes, and phases at the two plates.
On the time-dependent inelastic deformation of metals
Zhu, L.; Beaudoin, A. J.; MacEwen, S. R.; Kocks, U. F.
2004-06-01
The research by Prof. Paul Dawson has done much to further the use of constitutive models based on internal state variables toward applications of industrial relevance. Two particular models examined by Dawson are one based on the "mechanical threshold", developed by Kocks and co-workers and another based on the "hardness", advanced by Hart and co-workers The first of these is intended to describe bulk plastic flow, and is associated with the notion of percolation of dislocations. The second is a phenomenological model that includes anelasticity and gives reliable prediction of stress relaxation. In this work, we examine the time-dependent inelastic deformation of the aluminum alloy AA 5182-H19 — during the manufacturing process, but also under in-service conditions. Assessment is made through evolution of both mechanical properties and geometry. A constitutive model based on two internal variables is proposed. One variable is the mechanical threshold stress, dominating for the bulk plastic flow; the other is due to the operation of dynamic pile-ups, providing microplasticity and based on a modification to Hart's model by H. Garmestani. These two state parameters are not directly related to distinct mechanisms of flow resistance in this solution-hardened alloy, but rather to long-range and short-range dislocation motions. As a result, this model can characterize both the large scale plastic flow and subsequent transient processes having very low strain rate, such as stress relaxation and time-dependent springback.
Fractional time-dependent apparent viscosity model for semisolid foodstuffs
Yang, Xu; Chen, Wen; Sun, HongGuang
2017-10-01
The difficulty in the description of thixotropic behaviors in semisolid foodstuffs is the time dependent nature of apparent viscosity under constant shear rate. In this study, we propose a novel theoretical model via fractional derivative to address the high demand by industries. The present model adopts the critical parameter of fractional derivative order α to describe the corresponding time-dependent thixotropic behavior. More interestingly, the parameter α provides a quantitative insight into discriminating foodstuffs. With the re-exploration of three groups of experimental data (tehineh, balangu, and natillas), the proposed methodology is validated in good applicability and efficiency. The results show that the present fractional apparent viscosity model performs successfully for tested foodstuffs in the shear rate range of 50-150 s^{ - 1}. The fractional order α decreases with the increase of temperature at low temperature, below 50 °C, but increases with growing shear rate. While the ideal initial viscosity k decreases with the increase of temperature, shear rate, and ingredient content. It is observed that the magnitude of α is capable of characterizing the thixotropy of semisolid foodstuffs.
Graphing survival curve estimates for time-dependent covariates.
Schultz, Lonni R; Peterson, Edward L; Breslau, Naomi
2002-01-01
Graphical representation of statistical results is often used to assist readers in the interpretation of the findings. This is especially true for survival analysis where there is an interest in explaining the patterns of survival over time for specific covariates. For fixed categorical covariates, such as a group membership indicator, Kaplan-Meier estimates (1958) can be used to display the curves. For time-dependent covariates this method may not be adequate. Simon and Makuch (1984) proposed a technique that evaluates the covariate status of the individuals remaining at risk at each event time. The method takes into account the change in an individual's covariate status over time. The survival computations are the same as the Kaplan-Meier method, in that the conditional survival estimates are the function of the ratio of the number of events to the number at risk at each event time. The difference between the two methods is that the individuals at risk within each level defined by the covariate is not fixed at time 0 in the Simon and Makuch method as it is with the Kaplan-Meier method. Examples of how the two methods can differ for time dependent covariates in Cox proportional hazards regression analysis are presented.
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 Circular Birefringence in Time-Dependent Magnetoelectric Media
Zhang, Ruo-Yang; Lin, Shi-Rong; Zhao, Qing; Wen, Weijia; Ge, Mo-Lin
2015-01-01
Light traveling in time-dependent media has many extraordinary properties which can be utilized to convert frequency, achieve temporal cloaking, and simulate cosmological phenomena. In this paper, we focus on time-dependent axion-type magnetoelectric (ME) media, and prove that light in these media always has two degenerate modes with opposite circular polarizations corresponding to one wave vector $\\mathbf{k}$, and name this effect "time circular birefringence" (TCB). By interchanging the status of space and time, the pair of TCB modes can appear simultaneously via "time refraction" and "time reflection" of a linear polarized incident wave at a time interface of ME media. The superposition of the two TCB modes causes the "time Faraday effect", namely the globally unified polarization axes rotate with time. A circularly polarized Gaussian pulse traversing a time interface is also studied. If the wave-vector spectrum of a pulse mainly concentrates in the non-traveling-wave band, the pulse will be trapped with n...
Time Dependent Relative Risks in Life Insurance Medical Underwriting.
Kneepkens, Robert F
2015-01-01
Introduction .- Life insurance medicine focuses on mortality hazards in specified periods. People are free to insure their lives for shorter or longer terms. Because the chosen terms range from 1 year to a life time, life insurers have to take into account the fact that the predictive value of risk indicators can and will change over time. The time a risk indicator keeps its predictive value, will be dependent on its biological effects, volatility, and treatability. For a given applicant this implies that the relative hazard (RH) calculated for his/her medical condition should be dependent on the term of the insurance. The main objective of this study is to determine if some commonly used risk indicators - previously used to study age dependency of relative risks - have a predictive value that increases with the observation period. (1) Methods .- This population-based cohort study uses NHANES-data files from the Third National Health and Nutrition Examination Survey (NHANES III) and the NHANES Linked Mortality Files 2010. Only participants aged 20 to 69 that were examined in mobile examination centers, without a history of some prevalent high risk diseases were included. The observed mortality was compared to the expected mortality in a Generalized Linear Model (GLM) with Poisson error structure with two reference populations, which both can serve as preferred reference for life insurers: The United States Life Tables 2008 (USLT) and the 2008 Valuation Basic Tables (VBT) based on the insured population of 35 US Life insurers. The time dependency of the RHs of the systolic blood pressure (SBP), aspartate aminotransferase (ASAT), lactate dehydrogenase (LDH), serum albumin and albuminuria, was assessed, with correction for ethnicity, household income, history of diabetes mellitus, BMI and serum cholesterol. To be able to compare the results with the results of the Age Dependency Study (ADS), the same data, risk indicators, statistical analysis method, and the
Time-dependent Hartree-Fock studies of the dynamical fusion threshold
Directory of Open Access Journals (Sweden)
Nakatsukasa Takashi
2012-12-01
Full Text Available A microscopic description of dynamical fusion threshold in heavy ion collisions is performed in the framework of time-dependent Hartree-Fock (TDHF theory using Skyrme energy density functional (EDF. TDHF fusion threshold is in a better agreement with experimental fusion barrier. We find that the onset of extra push lies at the effective fissility 33, which is consistent with the prediction of 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.
Time-dependent radiation hazard estimations during space flights
Dobynde, Mikhail; Shprits, Yuri; Drozdov, Alexander
Cosmic particle radiation is a limiting factor for the out of magnetosphere crewed flights. The cosmic radiation uncrewed flights inside heliosphere and crewed flights inside of magnetosphere tend to become a routine procedure, whereas there have been only few shot time flights out of it (Apollo missions 1969-1972) with maximum duration less than a month. Long term crewed missions set much higher requirements to the radiation shielding, primarily because of long exposition term. Inside the helosphere there are two main sources of cosmic radiation: galactic cosmic rays (GCR) and coronal mass ejections (CME). GCR come from the outside of heliosphere forming a background of overall radiation that affects the spacecraft. The intensity of GCR is varied according to solar activity, increasing with solar activity decrease and backward, with the modulation time (time between nearest maxima) of 11 yeas. CME are shot term events, comparing to GCR modulation time, but are much more energetic. The probability of CME increases with the increase of solar activity. Time dependences of the intensity of these two components encourage looking for a time window of flight, when intensity and affection of CME and GCR would be minimized. Applying time dependent models of GCR spectra [1] and estimations of CME we show the time dependence of the radiation dose in a realistic human phantom [2] inside the shielding capsule. We pay attention to the shielding capsule design, looking for an optimal geometry parameters and materials. Different types of particles affect differently on the human providing more or less harm to the tissues. Incident particles provide a large amount of secondary particles while propagating through the shielding capsule. We make an attempt to find an optimal combination of shielding capsule parameters, namely material and thickness, that will effectively decrease the incident particle energy, at the same time minimizing flow of secondary induced particles and
A response-based time-dependent neutron transport method
Energy Technology Data Exchange (ETDEWEB)
Pounders, Justin M. [Nuclear and Radiological Engineering/Medical Physics Programs, George W. Woodruff School, Georgia Institute of Technology, Atlanta, GA 30332-0405 (United States); Rahnema, Farzad, E-mail: farzad@gatech.ed [Nuclear and Radiological Engineering/Medical Physics Programs, George W. Woodruff School, Georgia Institute of Technology, Atlanta, GA 30332-0405 (United States)
2010-11-15
An efficient response-based solution to the time-dependent neutron transport equation in a semi-infinite slab is derived. The solution is based on polynomial expansions of the source terms and neutron flux in the time domain. The expansion coefficients of the flux solution are computed in terms of response functions, which are special cases of Green's functions for arbitrary in-volume and surface sources. The resulting response equation, which is a convolution integral equation in time, is reduced to a linear algebraic system of equations in the expansion coefficients. Two example problems are solved using the response-based method, and the extension of the method to general (finite, heterogeneous) problems is discussed.
Time dependent degradation of photovoltaic modules by ultraviolet light
Zimmermann, Claus G.
2008-06-01
For high efficiency silicone encapsulated solar modules for concentrator photovoltaic systems or space applications, the question of performance degradation due to long term exposure to ultraviolet (UV) light is addressed. The transparent silicones DC93-500 and Elastosil S690 and S695 were subjected to a time and wavelength resolved UV test with a total accumulated dose of 10 000 equivalent sun hours. Based on a model for the kinetics of photodegradation, it is shown that the measured decrease in transmittance translates into a universal logarithmic time dependence for the module short circuit current. The UV related performance impact over 15years under the AM0 spectrum in space and the terrestrial AM1.5 spectrum with 500× concentration is quantified.
Fuzzy economic production quantity model with time dependent demand rate
Directory of Open Access Journals (Sweden)
Susanta Kumar Indrajitsingha
2016-09-01
Full Text Available Background: In this paper, an economic production quantity model is considered under a fuzzy environment. Both the demand cost and holding cost are considered using fuzzy pentagonal numbers. The Signed Distance Method is used to defuzzify the total cost function. Methods: The results obtained by these methods are compared with the help of a numerical example. Sensitivity analysis is also carried out to explore the effect of changes in the values of some of the system parameters. Results and conclusions: The fuzzy EPQ model with time dependent demand rate was presented together with the possible implementation. The behavior of changes in parameters was analyzed. The possible extension of the implementation of this method was presented.
Measuring time-dependent diffusion in polymer matrix composites
Energy Technology Data Exchange (ETDEWEB)
Pilli, Siva Prasad; Smith, Lloyd V.; Shutthanandan, V.
2014-11-01
Moisture plays a significant role in influencing the mechanical behavior and long-term durability of polymer matrix composites (PMC’s). The common methods used to determine the moisture diffusion coefficients of PMCs are based on the solution of Fickian diffusion in the one-dimensional domain. Fick’s Law assumes that equilibrium between the material surface and the external vapor is established instantaneously. A time dependent boundary condition has been shown to improve correlation with some bulk diffusion measurements, but has not been validated experimentally. The surface moisture content in a Toray 800S/3900-2B toughened quasi-isotropic laminate system, [0/±60]s, was analyzed experimentally using Nuclear Reaction Analysis (NRA). It was found that the surface moisture content showed a rapid increase to an intermediate concentration C0, followed by a slow linear increase to the saturation level.
Time-dependent reliability analysis and condition assessment of structures
Energy Technology Data Exchange (ETDEWEB)
Ellingwood, B.R. [Johns Hopkins Univ., Baltimore, MD (United States)
1997-01-01
Structures generally play a passive role in assurance of safety in nuclear plant operation, but are important if the plant is to withstand the effect of extreme environmental or abnormal events. Relative to mechanical and electrical components, structural systems and components would be difficult and costly to replace. While the performance of steel or reinforced concrete structures in service generally has been very good, their strengths may deteriorate during an extended service life as a result of changes brought on by an aggressive environment, excessive loading, or accidental loading. Quantitative tools for condition assessment of aging structures can be developed using time-dependent structural reliability analysis methods. Such methods provide a framework for addressing the uncertainties attendant to aging in the decision process.
Temporal Modulation of Spike-Timing-Dependent Plasticity
Froemke, Robert C.; Debanne, Dominique; Bi, Guo-Qiang
2010-01-01
Spike-timing-dependent plasticity (STDP) has attracted considerable experimental and theoretical attention over the last decade. In the most basic formulation, STDP provides a fundamental unit – a spike pair – for quantifying the induction of long-term changes in synaptic strength. However, many factors, both pre- and postsynaptic, can affect synaptic transmission and integration, especially when multiple spikes are considered. Here we review the experimental evidence for multiple types of nonlinear temporal interactions in STDP, focusing on the contributions of individual spike pairs, overall spike rate, and precise spike timing for modification of cortical and hippocampal excitatory synapses. We discuss the underlying processes that determine the specific learning rules at different synapses, such as postsynaptic excitability and short-term depression. Finally, we describe the success of efforts toward building predictive, quantitative models of how complex and natural spike trains induce long-term synaptic modifications. PMID:21423505
Temporal modulation of spike-timing-dependent plasticity
Directory of Open Access Journals (Sweden)
Robert C Froemke
2010-06-01
Full Text Available Spike-timing-dependent plasticity (STDP has attracted considerable experimental and theoretical attention over the last decade. In the most basic formulation, STDP provides a fundamental unit- a spike pair- for quantifying the induction of long-term changes in synaptic strength. However, many factors, both pre- and postsynaptic, can affect synaptic transmission and integration, especially when multiple spikes are considered. Here we review the experimental evidence for multiple types of nonlinear temporal interactions in STDP, focusing on the contributions of individual spike pairs, overall spike rate, and precise spike timing for modification of cortical and hippocampal excitatory synapses. We discuss the underlying processes that determine the specific learning rules at different synapses, such as postsynaptic excitability and short-term depression. Finally, we describe the success of efforts towards building predictive, quantitative models of how complex and natural spike trains induce long-term synaptic modifications.
Time-dependent behavior of flax/starch composites
Varna, J.; Spārniņš, E.; Joffe, R.; Nättinen, K.; Lampinen, J.
2012-02-01
The time-dependent mechanical response of flax fiber-reinforced thermoplastic starch matrix composite and neat starch is analyzed. It is demonstrated that the response is highly sensitive to the relative humidity (with specific saturation moisture content in the composite) and special effort has to be made to keep it constant. It was found that the accumulation of micro-damage and the resulting reduction of the elastic modulus in this type of composite is limited. The highly nonlinear behavior of composites is related to the nonlinear viscoelasticity and viscoplasticity. These phenomena are accounted for by simple material models, as suggested in this study. The stress-dependent nonlinearity descriptors in these models are determined in creep and strain recovery tests at low as well as by high stresses.
Effects of Temperature on Time Dependent Rheological Characteristics of Koumiss
Directory of Open Access Journals (Sweden)
Serdal Sabancı
2016-04-01
Full Text Available The rheological properties of koumiss were investigated at different temperatures (4, 10, and 20°C. Experimental shear stress–shear rate data were fitted to different rheological models. The consistency of koumiss was predicted by using the power-law model since it described the consistency of koumiss best with highest regression coefficient and lowest errors (root mean square error and chi-square. Koumiss exhibited shear thinning behavior (n<1. The flow activation energy for temperature dependency of consistency was 25.532 kJ/mol, and the frequency constant was 2.18×10-7Pa.sn. As the temperature increased the time dependent thixotropic characteristics of koumiss decreased.
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.
Time-dependent histamine release from stored human blood products
DEFF Research Database (Denmark)
Nielsen, Hans Jørgen; Edvardsen, L; Vangsgaard, K
1996-01-01
storage. Whole blood (six units), plasma-reduced whole blood (six units), and plasma- and buffy coat-reduced (saline-adenine-glucose-mannitol) (SAGM) blood (six units) from unpaid healthy donors were stored in the blood bank for 35 days at 4 degrees C. Plasma histamine and total cell-bound histamine.......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...
Monolayer phosphorene under time-dependent magnetic field
Nascimento, J. P. G.; Aguiar, V.; Guedes, I.
2018-02-01
We obtain the exact wave function of a monolayer phosphorene under a low-intensity time-dependent magnetic field using the dynamical invariant method. We calculate the quantum-mechanical energy expectation value and the transition probability for a constant and an oscillatory magnetic field. For the former we observe that the Landau level energy varies linearly with the quantum numbers n and m and the magnetic field intensity B0. No transition takes place. For the latter, we observe that the energy oscillates in time, increasing linearly with the Landau level n and m and nonlinearly with the magnetic field. The (k , l) →(n , m) transitions take place only for l = m. We investigate the (0,0) →(n , 0) and (1 , l) and (2 , l) probability transitions.
Time-dependent Corotation Resonance in Barred Galaxies
Wu, Yu-Ting; Pfenniger, Daniel; Taam, Ronald E.
2016-10-01
The effective potential neighboring the corotation resonance region in barred galaxies is shown to be strongly time-dependent in any rotating frame, due to the competition of nearby perturbations of similar strengths with differing rotation speeds. Contrary to the generally adopted assumption that in the bar rotating frame the corotation region should possess four stationary equilibrium points (Lagrange points), with high quality N-body simulations, we localize the instantaneous equilibrium points (EPs) and find that they circulate or oscillate broadly in azimuth with respect to the pattern speeds of the inner or outer perturbations. This implies that at the particle level the Jacobi integral is not well conserved around the corotation radius. That is, angular momentum exchanges decouple from energy exchanges, enhancing the chaotic diffusion of stars through the corotation region.
Timing intervals using population synchrony and spike timing dependent plasticity
Directory of Open Access Journals (Sweden)
Wei Xu
2016-12-01
Full Text Available We present a computational model by which ensembles of regularly spiking neurons can encode different time intervals through synchronous firing. We show that a neuron responding to a large population of convergent inputs has the potential to learn to produce an appropriately-timed output via spike-time dependent plasticity. We explain why temporal variability of this population synchrony increases with increasing time intervals. We also show that the scalar property of timing and its violation at short intervals can be explained by the spike-wise accumulation of jitter in the inter-spike intervals of timing neurons. We explore how the challenge of encoding longer time intervals can be overcome and conclude that this may involve a switch to a different population of neurons with lower firing rate, with the added effect of producing an earlier bias in response. Experimental data on human timing performance show features in agreement with the model’s output.
Fundamental Constants in Physics and their Time Dependence
CERN. Geneva
2008-01-01
In the Standard Model of Particle Physics we are dealing with 28 fundamental constants. In the experiments these constants can be measured, but theoretically they are not understood. I will discuss these constants, which are mostly mass parameters. Astrophysical measurements indicate that the finestructure constant is not a real constant, but depends on time. Grand unification then implies also a time variation of the QCD scale. Thus the masses of the atomic nuclei and the magnetic moments of the nuclei will depend on time. I proposed an experiment, which is currently done by Prof. Haensch in Munich and his group. The first results indicate a time dependence of the QCD scale. I will discuss the theoretical implications.
Spin-orbit torque induced spike-timing dependent plasticity
Energy Technology Data Exchange (ETDEWEB)
Sengupta, Abhronil, E-mail: asengup@purdue.edu; Al Azim, Zubair; Fong, Xuanyao; Roy, Kaushik [School of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States)
2015-03-02
Nanoelectronic devices that mimic the functionality of synapses are a crucial requirement for performing cortical simulations of the brain. In this work, we propose a ferromagnet-heavy metal heterostructure that employs spin-orbit torque to implement spike-timing dependent plasticity. The proposed device offers the advantage of decoupled spike transmission and programming current paths, thereby leading to reliable operation during online learning. Possible arrangement of such devices in a crosspoint architecture can pave the way for ultra-dense neural networks. Simulation studies indicate that the device has the potential of achieving pico-Joule level energy consumption (maximum 2 pJ per synaptic event) which is comparable to the energy consumption for synaptic events in biological synapses.
Time-dependent degenerative transformations in the lipidome of chalazia.
Wojtowicz, Jadwiga C; Butovich, Igor A; McMahon, Anne; Hogan, Robert N; Itani, Kamel M; Mancini, Ronald; Molai, Mike; Linsenbardt, Emily
2014-10-01
The aim of this prospective study was to conduct histopathologic and lipidomic analyses of chalazia, in order to evaluate time-dependent changes in the lesion. Samples of surgically excised chalazia were collected over a period of 12 months from 10 patients (mean age 41 years; range, 23-58) with clinically diagnosed chalazia, who underwent scheduled surgery. The ages of chalazia varied from 2 to 28 weeks. To confirm the clinical diagnoses, the morphology of collected tissue samples was evaluated histologically after hematoxylin and eosin staining. The lipids from individual chalazia were analyzed by high-performance liquid chromatography-mass spectrometry and compared with authentic lipid standards and with the lipids of meibum collected from normal controls. We observed gradual, lesion age-dependent transformation of the lipidome of chalazia from an almost normal meibum-like composition to a very different kind of lipidome. A rapid initial increase in the free cholesterol content was followed by a gradual replacement of extremely long chain meibomian-type lipids with a mixture of shorter-chain cholesteryl esters of the C14-C18 family, triacylglycerols, ceramides, phospholipids and sphingomyelins. In addition, a rapid disappearance of wax esters and cholesteryl esters of (1-O)-acyl-omega-hydroxy fatty acids from the lipidome of aging chalazia was observed. Our results are indicative of dramatic, time-dependent changes in the lesion that may involve cholesterol as a trigger and/or a marker of subsequent degeneration of the meibomian lipidome. We hypothesize that early inhibition of these transformations may be useful in reversing the course of the disease. Copyright © 2014 Elsevier Ltd. All rights reserved.
Spike-timing dependent plasticity in the striatum
Directory of Open Access Journals (Sweden)
Elodie Fino
2010-06-01
Full Text Available The striatum is the major input nucleus of basal ganglia, an ensemble of interconnected sub-cortical nuclei associated with fundamental processes of action-selection and procedural learning and memory. The striatum receives afferents from the cerebral cortex and the thalamus. In turn, it relays the integrated information towards the basal ganglia output nuclei through which it operates a selected activation of behavioral effectors. The striatal output neurons, the GABAergic medium-sized spiny neurons (MSNs, are in charge of the detection and integration of behaviorally relevant information. This property confers to the striatum the ability to extract relevant information from the background noise and select cognitive-motor sequences adapted to environmental stimuli. As long-term synaptic efficacy changes are believed to underlie learning and memory, the corticostriatal long-term plasticity provides a fundamental mechanism for the function of the basal ganglia in procedural learning. Here, we reviewed the different forms of spike-timing dependent plasticity (STDP occurring at corticostriatal synapses. Most of the studies have focused on MSNs and their ability to develop long-term plasticity. Nevertheless, the striatal interneurons (the fast-spiking GABAergic, the NO synthase and cholinergic interneurons also receive monosynaptic afferents from the cortex and tightly regulated corticostriatal information processing. Therefore, it is important to take into account the variety of striatal neurons to fully understand the ability of striatum to develop long-term plasticity. Corticostriatal STDP with various spike-timing dependence have been observed depending on the neuronal sub-populations and experimental conditions. This complexity highlights the extraordinary potentiality in term of plasticity of the corticostriatal pathway.
Time-Dependent Strength Gain in Recently Disturbed Granular Materials
Saftner, David A.
Prior to construction of building foundations, dams, roads, and other infrastructure components, soil improvement is often required to improve the strength and/or liquefaction resistance of sand deposits. After improvement, initial tests can show low strength, seemingly indicating inadequate improvement. However, after manifestation of time-dependent strength gain in recently improved, and therefore disturbed granular materials, commonly called sand aging, low initial test results are shown to be not indicative of long term behaviors. The motivation for this research is to predict sand aging effects on penetration resistance in order to prevent construction delays due to initial failure to meet quality assurance metrics. Three field experiments and a laboratory experimentation program were conducted as part of this study. Loose sand layers in Griffin, Indiana and New Madrid, Missouri were disturbed using explosive densification, vibroseis shaking, and impact pier installation. Different methods of disturbance were used in order to study the effects of varying energy inputs and aeration of the pore fluid. In situ geotechnical tests, including the cone penetration test (CPT), dilatometer test (DMT), vision CPT (VisCPT), and shear wave velocity (Vs) measurements, were conducted at each experiment site to quantify sand aging. Time-dependent strength gain was recorded following explosive compaction and impact pier installation. Additionally, cyclic triaxial testing on reconstituted samples of Griffin sand showed an increase in liquefaction resistance with time following sample preparation. The effects of factors proposed to influence sand aging behavior were investigated using a larger database of sand aging case histories, including the three experiments performed as part of this research project. A method of predicting sand aging based on disturbance method, effective vertical stress, and time is presented. This prediction method represents an improvement over
Time-dependent changes in altruistic punishment following stress.
Vinkers, Christiaan H; Zorn, Jelle V; Cornelisse, Sandra; Koot, Susanne; Houtepen, Lotte C; Olivier, Berend; Verster, Joris C; Kahn, René S; Boks, Marco P M; Kalenscher, Tobias; Joëls, Marian
2013-09-01
Decisions are rarely made in social isolation. One phenomenon often observed in social interactions is altruistic punishment, i.e. the punishment of unfair behavior by others at a personal cost. The tendency for altruistic punishment is altered by affective states including those induced by stress exposure. Stress is thought to exert bi-directional effects on behavior: immediately after stress, reflex-like and habitual behavior is promoted while later on more far-sighted, flexible and goal-directed behavior is enhanced. We hypothesized that such time-dependent effects of stress would also be present in the context of altruistic punishment behavior. Healthy male participants (N=80) were exposed to either a grouped stress test or a control condition. Participants were tested in prosocial decision making tasks either directly after stress or 75 min later. Altruistic punishment was assessed using the Ultimatum Game. General altruism was assessed with a one-shot version of the Dictator Game in which an anonymous donation could be offered to a charitable organization. We found that stress caused a bi-directional effect on altruistic punishment, with decreased rejection rates in the late aftermath of stress in response to ambiguous 30% offers. In the Dictator Game, stressed participants were less generous than controls, but no time-dependent effect was observed, indicating that the general reward sensitivity remained unchanged at various time-points after stress. Overall, during the late aftermath after acute stress exposure (i.e. 75 min later), participants acted more consistent with their own material self-interest, and had a lower propensity for altruistic punishment, possibly through upregulation of cognitive self-control mechanisms. Thus, our findings underscore the importance of time as a factor in simple, real-life economic decisions in a stressful social context. Copyright © 2013 Elsevier Ltd. All rights reserved.
New applications with time-dependent thermochemical simulation
Energy Technology Data Exchange (ETDEWEB)
Koukkari, P. [VTT Chemical Technology, Espoo (Finland); Laukkanen, L. [VTT Automation, Espoo (Finland); Penttilae, K. [Kemira Engineering Oy, Helsinki (Finland)
1996-12-31
A new method (RATEMIX) to calculate multicomponent chemical reaction mixtures as a series of sequential thermochemical states was recently introduced. The procedure combines multicomponent thermodynamics with chemical kinetics and may be used to simulate the multicomponent reactors as a thermochemical natural process. The method combines the desired reaction rates sequentially with constrained Gibbs energy minimization. The reactant concentrations are determined by the experimental (Arrhenius) rate laws. During the course of the given reaction the subsequent side reactions are supposed to occur reversibly. At every sequential stage of the given reaction the temperature and composition of the reaction mixture are calculated by a thermodynamic subroutine, which minimizes the Gibbs energy of the system and takes into account the heat transfer between the system and its surroundings. The extents of reaction are included as algorithmic constraints in the Gibbs energy minimization procedure. Initially, the reactants are introduced to the system as inert copies to match both the mass and energy balance of the reactive system. During the calculation the copies are sequentially interchanged to the actual reactants which allows one to simulate the time-dependent reaction route by using the thermochemical procedure. For each intermediate stage, the temperature and composition are calculated and as well numerical estimates of the thermodynamic functions are obtained. The method is applicable in processes where the core thermodynamic and kinetic data of the system are known and the time-dependent heat transfer data can either be measured or estimated by calculation. The method has been used to simulate e.g. high temperature flame reactions, zinc vapour oxidation and a counter-current rotary drum with chemical reactions. The procedure has today been tested with SOLGASMIX, CHEMSAGE and HSC programs. (author)
Non-adiabatic rotational excitation of dipolar molecule under the ...
Indian Academy of Sciences (India)
adiabatically by half cycle pulse. (HCP) is controlled using the second ultrashort HCP. ... excited to create a rotational quantum wave packet, a .... Non-adiabatic rotational excitation of dipolar molecule under the influence of delayed pulses. 1215.
Adiabatic pumping through interacting quantum dots
Splettstoesser, Janine; Governale, Michele; König, Jürgen; Fazio, Rosario
2005-01-01
We present a general formalism to study adiabatic pumping through interacting quantum dots. We derive a formula that relates the pumped charge to the local, instantaneous Green function of the dot. This formula is then applied to the infinite-U Anderson model both for weak and strong tunnel-coupling strengths.
Quantum Pumping and Adiabatic Transport in Nanostructures
Wakker, G.M.M.
2011-01-01
This thesis consists of a theoretical exploration of quantum transport phenomena and quantum dynamics in nanostructures. Specifically, we investigate adiabatic quantum pumping of charge in several novel types of nanostructures involving open quantum dots or graphene. For a bilayer of graphene we
Improving the positive feedback adiabatic logic familiy
Directory of Open Access Journals (Sweden)
J. Fischer
2004-01-01
Full Text Available Positive Feedback Adiabatic Logic (PFAL shows the lowest energy dissipation among adiabatic logic families based on cross-coupled transistors, due to the reduction of both adiabatic and non-adiabatic losses. The dissipation primarily depends on the resistance of the charging path, which consists of a single p-channel MOSFET during the recovery phase. In this paper, a new logic family called Improved PFAL (IPFAL is proposed, where all n- and pchannel devices are swapped so that the charge can be recovered through an n-channel MOSFET. This allows to decrease the resistance of the charging path up to a factor of 2, and it enables a significant reduction of the energy dissipation. Simulations based on a 0.13µm CMOS process confirm the improvements in terms of power consumption over a large frequency range. However, the same simple design rule, which enables in PFAL an additional reduction of the dissipation by optimal transistor sizing, does not apply to IPFAL. Therefore, the influence of several sources of dissipation for a generic IPFAL gate is illustrated and discussed, in order to lower the power consumption and achieve better performance.
Semi adiabatic theory of seasonal Markov processes
Energy Technology Data Exchange (ETDEWEB)
Talkner, P. [Paul Scherrer Inst. (PSI), Villigen (Switzerland)
1999-08-01
The dynamics of many natural and technical systems are essentially influenced by a periodic forcing. Analytic solutions of the equations of motion for periodically driven systems are generally not known. Simulations, numerical solutions or in some limiting cases approximate analytic solutions represent the known approaches to study the dynamics of such systems. Besides the regime of weak periodic forces where linear response theory works, the limit of a slow driving force can often be treated analytically using an adiabatic approximation. For this approximation to hold all intrinsic processes must be fast on the time-scale of a period of the external driving force. We developed a perturbation theory for periodically driven Markovian systems that covers the adiabatic regime but also works if the system has a single slow mode that may even be slower than the driving force. We call it the semi adiabatic approximation. Some results of this approximation for a system exhibiting stochastic resonance which usually takes place within the semi adiabatic regime are indicated. (author) 1 fig., 8 refs.
Energy Technology Data Exchange (ETDEWEB)
Zhang, Yiran; Liu, Siming; Yuan, Qiang, E-mail: liusm@pmo.ac.cn [Key Laboratory of Dark Matter and Space Astronomy, Purple Mountain Observatory, Chinese Academy of Sciences, Nanjing 210008 (China)
2017-07-20
Recent precise measurements of cosmic-ray (CR) spectra show that the energy distribution of protons is softer than those of heavier nuclei, and there are spectral hardenings for all nuclear compositions above ∼200 GV. Models proposed for these anomalies generally assume steady-state solutions of the particle acceleration process. We show that if the diffusion coefficient has a weak dependence on the particle rigidity near shock fronts of supernova remnants (SNRs), time-dependent solutions of the linear diffusive shock acceleration at two stages of SNR evolution can naturally account for these anomalies. The high-energy component of CRs is dominated by acceleration in the free expansion and adiabatic phases with enriched heavy elements and a high shock speed. The low-energy component may be attributed to acceleration by slow shocks propagating in dense molecular clouds with low metallicity in the radiative phase. Instead of a single power-law distribution, the spectra of time-dependent solutions soften gradually with the increase of energy, which may be responsible for the “knee” of CRs.
Exact analysis of gate noise effects on non-adiabatic transformations of spin-orbit qubits
Ulčakar, Lara; Ramšak, Anton
2017-09-01
We considered various types of potential noise in gates controlling non-adiabatic holonomic transformations of spin-qubits in one and two-dimensional systems with the Rashba interaction. It is shown how exact results can be derived for deviations of spin rotation angle and fidelity of the qubit transformation after a completed transformation. Errors in initial values of gate potentials and time-dependent drivings are considered and exact results for white gate noise are derived and analysed in detail. It is demonstrated how the drivings can be tuned to optimise the final fidelity of the transformation and to minimise the variances of qubit transformations.
Fixed-point adiabatic quantum search
Dalzell, Alexander M.; Yoder, Theodore J.; Chuang, Isaac L.
2017-01-01
Fixed-point quantum search algorithms succeed at finding one of M target items among N total items even when the run time of the algorithm is longer than necessary. While the famous Grover's algorithm can search quadratically faster than a classical computer, it lacks the fixed-point property—the fraction of target items must be known precisely to know when to terminate the algorithm. Recently, Yoder, Low, and Chuang [Phys. Rev. Lett. 113, 210501 (2014), 10.1103/PhysRevLett.113.210501] gave an optimal gate-model search algorithm with the fixed-point property. Previously, it had been discovered by Roland and Cerf [Phys. Rev. A 65, 042308 (2002), 10.1103/PhysRevA.65.042308] that an adiabatic quantum algorithm, operating by continuously varying a Hamiltonian, can reproduce the quadratic speedup of gate-model Grover search. We ask, can an adiabatic algorithm also reproduce the fixed-point property? We show that the answer depends on what interpolation schedule is used, so as in the gate model, there are both fixed-point and non-fixed-point versions of adiabatic search, only some of which attain the quadratic quantum speedup. Guided by geometric intuition on the Bloch sphere, we rigorously justify our claims with an explicit upper bound on the error in the adiabatic approximation. We also show that the fixed-point adiabatic search algorithm can be simulated in the gate model with neither loss of the quadratic Grover speedup nor of the fixed-point property. Finally, we discuss natural uses of fixed-point algorithms such as preparation of a relatively prime state and oblivious amplitude amplification.
An advanced time-dependent collisional-radiative model of helium plasma discharges
Claustre, J.; Boukandou-Mombo, C.; Margot, J.; Matte, J.-P.; Vidal, F.
2017-10-01
A new spatially averaged time-dependent collisional-radiative model for helium plasmas, coupled to the electron Boltzmann equation (EBE), has been developed. Its main novelties are: (1) full time dependence for both the multi-species kinetics and the EBE. It is shown that this is necessary to correctly simulate discharges where the parameters vary on nanoseconds-microsecond timescales. (2) All electron processes are accounted for accurately. In particular, for the various ionization and recombination processes, free electrons are added or removed at the appropriate energy, with the appropriate interpolation on the energy grid. (3) The energy dependence of the electron loss by ambipolar diffusion is taken into account approximately. (4) All of the processes which are known to be important in helium discharges for pressure P≤slant 760 Torr are included, and 42 energy levels up to n = 6, where n is the main quantum number, are taken into account. Atomic and molecular ions, as well as excimers, are also included. (5) The gas temperature is calculated self-consistently. The model is validated through comparisons with known numerical steady-state results of Santos et al (2014 J. Phys. D. 47 265201) which they compared to their experimental results, and good agreement is obtained for their measured quantities. It is then applied to post-discharge decay cases with very short power decay times. The time evolution of the population densities and reaction rates are analyzed in detail with emphasis on the observed large increase of the metastable density.
Time-dependent effect of drilling fluids on Fernie shales
Energy Technology Data Exchange (ETDEWEB)
Wan, R. G.; Achari, G.; Schacteri, R.; Joshi, R. C. [Calgary Univ., AB (Canada); McLellan, P. J. [Advanced Geotechnology Inc., Calgary, AB (Canada)
1996-09-01
Time-dependent effects of drilling fluids on the shear strength properties of Fernie formation shales were investigated. Shear tests were conducted on samples that were split along their bedding planes, soaked in four different drilling fluid systems for various periods of time: oil-based mud, gel chem, thermally activated mud emulsion (TAME), and partially hydrolized polyacryl amide (PHPA). Five samples of each fluid were selected, of which four were tested with their natural rough surfaces. The fifth sample was ground smooth and used as benchmark for a lower bound value of shear resistance. The angle of shear resistance of the smoothened samples was increased by TAME and PHPA fluids; rough samples in the TAME fluid showed both increases and decreases; the angle of shear resistance in rough samples in PHPA fluid showed a general increase. Distilled water, oil based mud, and gel chem mud had no effect on the angle of shearing resistance of the smooth shale samples, whereas the angle of shearing resistance in the rough samples decreased. It is clear that the surface roughness of the rocks has a decisive effect and must be considered before the effect of drilling fluid on rocks can be investigated. 6 refs., 1 tab., 9 figs.
Time-dependent cavitation in a viscous fluid
Shneidman, Vitaly A.
2016-12-01
Kinetics of nucleation and growth of empty bubbles in a nonvolatile incompressible fluid under negative pressure is considered within the generalized Zeldovich framework. The transient matched asymptotic solution obtained earlier for predominantly viscous nucleation is used to evaluate the distribution of growing cavities over sizes. Inertial effects described by the Rayleigh-Plesset equation are further included. The distributions are used to estimate the volume occupied by cavities, which leads to increase of pressure and eventual self-quenching of nucleation. Numerical solutions are obtained and compared with analytics. Due to rapid expansion of cavities the conventional separation of the nucleation and the growth time scales can be less distinct, which increases the role of transient effects. In particular, in the case of dominant viscosity a typical power-law tail of the quasistationary distribution is replaced by a time-dependent exponential tail. For fluids of the glycerin type such distributions can extend into the micrometer region, while in low-viscosity liquids (water, mercury) exponential distributions are short lived and are restricted to nanometer scales due to inertial effects.
submitter Time-dependent CP violation in charm mesons
Inguglia, Gianluca
CP violation is a well established phenomenon for B and K mesons, but for D0 mesons, bound states made up of a quark-antiquark pair containing a charm quark, a conclusive answer to the question whether there is CP vio- lation or not, has yet to be determined. I show here the phenomenology of time-dependent CP asymmetries in charm decays, and discuss the implica- tions of experimental tests aimed at the measurement of CP violation in the interference between mixing and decays of charm mesons, in particular when studying the decay channels D0 ! h+h (h = K; ). The decay channels considered can also be used to constrain quantities that are poorly measured or still to be investigated, such as MIX and c;eff , provided that the e ects of penguin pollution are ignored. I considered correlated production of D0 mesons at the SuperB experiment and its planned asymmetric run at the charm threshold and performed a study of simulated events, nding that a boost factor = 0:28 would not be su cient to produce competitive re- ...
Self-Consistent and Time-Dependent Solar Wind Models
Ong, K. K.; Musielak, Z. E.; Rosner, R.; Suess, S. T.; Sulkanen, M. E.
1997-01-01
We describe the first results from a self-consistent study of Alfven waves for the time-dependent, single-fluid magnetohydrodynamic (MHD) solar wind equations, using a modified version of the ZEUS MHD code. The wind models we examine are radially symmetrical and magnetized; the initial outflow is described by the standard Parker wind solution. Our study focuses on the effects of Alfven waves on the outflow and is based on solving the full set of the ideal nonlinear MHD equations. In contrast to previous studies, no assumptions regarding wave linearity, wave damping, and wave-flow interaction are made; thus, the models naturally account for the back-reaction of the wind on the waves, as well as for the nonlinear interaction between different types of MHD waves. Our results clearly demonstrate when momentum deposition by Alfven waves in the solar wind can be sufficient to explain the origin of fast streams in solar coronal holes; we discuss the range of wave amplitudes required to obtained such fast stream solutions.
Time-dependent buoyant puff model for explosive sources
Energy Technology Data Exchange (ETDEWEB)
Kansa, E.J.
1997-10-01
This paper presents a new model for explosive puff rise histories that is derived from the strong conservative form of the partial differential equations of mass, momenta, and total energy that are integrated over space to yield a coupled system of time dependent nonlinear ordinary differential equations (ODEs). By allowing the dimensions of the puff to evolve laterally and horizontally, the initial rising spherical shaped puff evolves into a rising ellipsoidal shaped mushroom cloud. This model treats the turbulence that is generated by the puff itself and the ambient atmospheric turbulence as separate mechanisms in determining the puff history. The puff rise history was found to depend not only upon the mass and initial temperature of the explosion, but also upon the local stability conditions of the ambient atmosphere through which the puff rises. This model was calibrated by comparison with the Roller Coaster experiments, ranging from unstable to very stable atmospheric conditions; the agreement of the model history curves with these experimental curves was within 10%.
A time-dependent healing function for immediate loaded implants.
Winter, W; Heckmann, S M; Weber, H P
2004-12-01
Current interest in immediate dental implant loading has grown due to a number of clinical advantages this treatment modality offers. To obtain a deeper insight into the changing mechanical properties during the healing phase, results from removal torque tests are used in a biomechanical model. The ultimate removal torques, which depend on healing time, are described by a time-dependent healing function. The bone behavior is modeled using an elastic law with damage. The evolution of damage is represented with an incremental equation with an initial damage value and two material parameters. The nonlinear relationship between the torque and the angle of rotation up to the ultimate torque can be calculated. By changing the elastic parameter in the elastic damage law, the remodeling process can be characterized. In a further step, the elastic parameters and the limits for shear stress from the biomechanical model for the removal torque will be used in an FE analysis in order to obtain information on the axial loading limits of a dental implant at different healing times.
The applicability of spike time dependent plasticity to development
Directory of Open Access Journals (Sweden)
Daniel A Butts
2010-07-01
Full Text Available Spike time dependent plasticity (STDP has been observed in both developing and adult animals. Theoretical studies suggest that it implicitly leads to both competition and homeostasis in addition to correlation-based plasticity, making it a good candidate to explain developmental refinement and plasticity in a number of systems. However, it has only been observed to play a clear role in development in a small number of cases. Because the fast time scales necessary to elicit STDP, it would likely be inefficient in governing synaptic modifications in the absence of fast correlations in neural activity. In contrast, later stages of development often depend on sensory inputs that can drive activity on much faster time scales, suggesting a role in STDP in many sensory systems after opening of the eyes and ear canals. Correlations on fast time scales can be also be present earlier in developing microcircuits, such as those produced by specific transient “teacher” circuits in the cerebral cortex. By reviewing examples of each case, we suggest that STDP is not a universal rule, but rather might be masked or phased in, depending on the information available to instruct refinement in different developing circuits. Thus, this review describes selected cases where STDP has been studied in developmental contexts, and uses these examples to suggest a more general framework for understanding where it could be playing a role in development.
On Work and Heat in Time-Dependent Strong Coupling
Directory of Open Access Journals (Sweden)
Erik Aurell
2017-11-01
Full Text Available This paper revisits the classical problem of representing a thermal bath interacting with a system as a large collection of harmonic oscillators initially in thermal equilibrium. As is well known, the system then obeys an equation, which in the bulk and in the suitable limit tends to the Kramers–Langevin equation of physical kinetics. I consider time-dependent system-bath coupling and show that this leads to an additional harmonic force acting on the system. When the coupling is switched on and switched off rapidly, the force has delta-function support at the initial and final time. I further show that the work and heat functionals as recently defined in stochastic thermodynamics at strong coupling contain additional terms depending on the time derivative of the system-bath coupling. I discuss these terms and show that while they can be very large if the system-bath coupling changes quickly, they only give a finite contribution to the work that enters in Jarzynski’s equality. I also discuss that these corrections to standard work and heat functionals provide an explanation for non-standard terms in the change of the von Neumann entropy of a quantum bath interacting with a quantum system found in an earlier contribution (Aurell and Eichhorn, 2015.
On Smooth Time-Dependent Orbifolds and Null Singularities
Energy Technology Data Exchange (ETDEWEB)
Fabinger, Michel
2002-08-08
We study string theory on a non-singular time-dependent orbifold of flat space. The orbifold group, which involves only space-like identifications, is obtained by a combined action of a null Lorentz transformation and a constant shift in an extra direction. In the limit where the shift goes to zero, the geometry of this orbifold reproduces an orbifold with a light-like singularity, which was recently studied by Liu, Moore and Seiberg (hep-th/0204168). We find that the backreaction on the geometry due to a test particle can be made arbitrarily small, and that there are scattering processes which can be studied in the approximation of a constant background. We quantize strings on this orbifold and calculate the torus partition function. We construct a basis of states on the smooth orbifold whose tree level string interactions are nonsingular. We discuss the existence of physical modes in the singular orbifold which resolve the singularity. We also describe another way of making the singular orbifold smooth which involves a sandwich pp-wave.
Recovery of time-dependent volatility in option pricing model
Deng, Zui-Cha; Hon, Y. C.; Isakov, V.
2016-11-01
In this paper we investigate an inverse problem of determining the time-dependent volatility from observed market prices of options with different strikes. Due to the non linearity and sparsity of observations, an analytical solution to the problem is generally not available. Numerical approximation is also difficult to obtain using most of the existing numerical algorithms. Based on our recent theoretical results, we apply the linearisation technique to convert the problem into an inverse source problem from which recovery of the unknown volatility function can be achieved. Two kinds of strategies, namely, the integral equation method and the Landweber iterations, are adopted to obtain the stable numerical solution to the inverse problem. Both theoretical analysis and numerical examples confirm that the proposed approaches are effective. The work described in this paper was partially supported by a grant from the Research Grant Council of the Hong Kong Special Administrative Region (Project No. CityU 101112) and grants from the NNSF of China (Nos. 11261029, 11461039), and NSF grants DMS 10-08902 and 15-14886 and by Emylou Keith and Betty Dutcher Distinguished Professorship at the Wichita State University (USA).
Stochastic heat engine with the consideration of inertial effects and shortcuts to adiabaticity.
Tu, Z C
2014-05-01
When a Brownian particle in contact with a heat bath at a constant temperature is controlled by a time-dependent harmonic potential, its distribution function can be rigorously derived from the Kramers equation with the consideration of the inertial effect of the Brownian particle. Based on this rigorous solution and the concept of shortcuts to adiabaticity, we construct a stochastic heat engine by employing the time-dependent harmonic potential to manipulate the Brownian particle to complete a thermodynamic cycle. We find that the efficiency at maximum power of this stochastic heat engine is equal to 1-sqrt[T(c)/T(h)], where T(c) and T(h) are the temperatures of the cold bath and the hot one in the thermodynamic cycle, respectively.
Non-adiabatic perturbations in multi-component perfect fluids
Energy Technology Data Exchange (ETDEWEB)
Koshelev, N.A., E-mail: koshna71@inbox.ru [Ulyanovsk State University, Leo Tolstoy str 42, 432970 (Russian Federation)
2011-04-01
The evolution of non-adiabatic perturbations in models with multiple coupled perfect fluids with non-adiabatic sound speed is considered. Instead of splitting the entropy perturbation into relative and intrinsic parts, we introduce a set of symmetric quantities, which also govern the non-adiabatic pressure perturbation in models with energy transfer. We write the gauge invariant equations for the variables that determine on a large scale the non-adiabatic pressure perturbation and the rate of changes of the comoving curvature perturbation. The analysis of evolution of the non-adiabatic pressure perturbation has been made for several particular models.
Time-dependent ARMA modeling of genomic sequences.
Zielinski, Jerzy S; Bouaynaya, Nidhal; Schonfeld, Dan; O'Neill, William
2008-08-12
Over the past decade, many investigators have used sophisticated time series tools for the analysis of genomic sequences. Specifically, the correlation of the nucleotide chain has been studied by examining the properties of the power spectrum. The main limitation of the power spectrum is that it is restricted to stationary time series. However, it has been observed over the past decade that genomic sequences exhibit non-stationary statistical behavior. Standard statistical tests have been used to verify that the genomic sequences are indeed not stationary. More recent analysis of genomic data has relied on time-varying power spectral methods to capture the statistical characteristics of genomic sequences. Techniques such as the evolutionary spectrum and evolutionary periodogram have been successful in extracting the time-varying correlation structure. The main difficulty in using time-varying spectral methods is that they are extremely unstable. Large deviations in the correlation structure results from very minor perturbations in the genomic data and experimental procedure. A fundamental new approach is needed in order to provide a stable platform for the non-stationary statistical analysis of genomic sequences. In this paper, we propose to model non-stationary genomic sequences by a time-dependent autoregressive moving average (TD-ARMA) process. The model is based on a classical ARMA process whose coefficients are allowed to vary with time. A series expansion of the time-varying coefficients is used to form a generalized Yule-Walker-type system of equations. A recursive least-squares algorithm is subsequently used to estimate the time-dependent coefficients of the model. The non-stationary parameters estimated are used as a basis for statistical inference and biophysical interpretation of genomic data. In particular, we rely on the TD-ARMA model of genomic sequences to investigate the statistical properties and differentiate between coding and non-coding regions
Ramsey numbers and adiabatic quantum computing.
Gaitan, Frank; Clark, Lane
2012-01-06
The graph-theoretic Ramsey numbers are notoriously difficult to calculate. In fact, for the two-color Ramsey numbers R(m,n) with m, n≥3, only nine are currently known. We present a quantum algorithm for the computation of the Ramsey numbers R(m,n). We show how the computation of R(m,n) can be mapped to a combinatorial optimization problem whose solution can be found using adiabatic quantum evolution. We numerically simulate this adiabatic quantum algorithm and show that it correctly determines the Ramsey numbers R(3,3) and R(2,s) for 5≤s≤7. We then discuss the algorithm's experimental implementation, and close by showing that Ramsey number computation belongs to the quantum complexity class quantum Merlin Arthur.
Comment on ``Adiabatic theory for the bipolaron''
Smondyrev, M. A.; Devreese, J. T.
1996-05-01
Comments are given on the application of the Bogoliubov-Tyablikov approach to the bipolaron problem in a recent paper by Lakhno [Phys. Rev. B 51, 3512 (1995)]. This author believes that his model (1) is the translation-invariant adiabatic theory of bipolarons and (2) gives asymptotically exact solutions in the adiabatic limit while the other approaches are considered as either phenomenological or variational in nature. Numerical results by Lakhno are in contradiction with all other papers published on the subject because his model leads to much lower energies. Thus, the author concludes that bipolarons ``are more stable than was considered before.'' We prove that both the analytical and the numerical results presented by Lakhno are wrong.
Adiabatic Quantum Optimization for Associative Memory Recall
Seddiqi, Hadayat; Humble, Travis
2014-12-01
Hopfield networks are a variant of associative memory that recall patterns stored in the couplings of an Ising model. Stored memories are conventionally accessed as fixed points in the network dynamics that correspond to energetic minima of the spin state. We show that memories stored in a Hopfield network may also be recalled by energy minimization using adiabatic quantum optimization (AQO). Numerical simulations of the underlying quantum dynamics allow us to quantify AQO recall accuracy with respect to the number of stored memories and noise in the input key. We investigate AQO performance with respect to how memories are stored in the Ising model according to different learning rules. Our results demonstrate that AQO recall accuracy varies strongly with learning rule, a behavior that is attributed to differences in energy landscapes. Consequently, learning rules offer a family of methods for programming adiabatic quantum optimization that we expect to be useful for characterizing AQO performance.
Spike-timing dependent plasticity and the cognitive map.
Bush, Daniel; Philippides, Andrew; Husbands, Phil; O'Shea, Michael
2010-01-01
Since the discovery of place cells - single pyramidal neurons that encode spatial location - it has been hypothesized that the hippocampus may act as a cognitive map of known environments. This putative function has been extensively modeled using auto-associative networks, which utilize rate-coded synaptic plasticity rules in order to generate strong bi-directional connections between concurrently active place cells that encode for neighboring place fields. However, empirical studies using hippocampal cultures have demonstrated that the magnitude and direction of changes in synaptic strength can also be dictated by the relative timing of pre- and post-synaptic firing according to a spike-timing dependent plasticity (STDP) rule. Furthermore, electrophysiology studies have identified persistent "theta-coded" temporal correlations in place cell activity in vivo, characterized by phase precession of firing as the corresponding place field is traversed. It is not yet clear if STDP and theta-coded neural dynamics are compatible with cognitive map theory and previous rate-coded models of spatial learning in the hippocampus. Here, we demonstrate that an STDP rule based on empirical data obtained from the hippocampus can mediate rate-coded Hebbian learning when pre- and post-synaptic activity is stochastic and has no persistent sequence bias. We subsequently demonstrate that a spiking recurrent neural network that utilizes this STDP rule, alongside theta-coded neural activity, allows the rapid development of a cognitive map during directed or random exploration of an environment of overlapping place fields. Hence, we establish that STDP and phase precession are compatible with rate-coded models of cognitive map development.
Solving the time dependent vehicle routing problem by metaheuristic algorithms
Johar, Farhana; Potts, Chris; Bennell, Julia
2015-02-01
The problem we consider in this study is Time Dependent Vehicle Routing Problem (TDVRP) which has been categorized as non-classical VRP. It is motivated by the fact that multinational companies are currently not only manufacturing the demanded products but also distributing them to the customer location. This implies an efficient synchronization of production and distribution activities. Hence, this study will look into the routing of vehicles which departs from the depot at varies time due to the variation in manufacturing process. We consider a single production line where demanded products are being process one at a time once orders have been received from the customers. It is assumed that order released from the production line will be loaded into scheduled vehicle which ready to be delivered. However, the delivery could only be done once all orders scheduled in the vehicle have been released from the production line. Therefore, there could be lateness on the delivery process from awaiting all customers' order of the route to be released. Our objective is to determine a schedule for vehicle routing that minimizes the solution cost including the travelling and tardiness cost. A mathematical formulation is developed to represent the problem and will be solved by two metaheuristics; Variable Neighborhood Search (VNS) and Tabu Search (TS). These algorithms will be coded in C ++ programming and run using 56's Solomon instances with some modification. The outcome of this experiment can be interpreted as the quality criteria of the different approximation methods. The comparison done shown that VNS gave the better results while consuming reasonable computational efforts.
Reconsolidation of motor memories is a time-dependent process.
Directory of Open Access Journals (Sweden)
Toon T de Beukelaar
2016-08-01
Full Text Available Reconsolidation is observed when a consolidated stable memory is recalled, which renders it transiently labile and requiring re-stabilization. Motor memory reconsolidation has previously been demonstrated using a three-day design: on day 1 the memory is encoded, on day 2 it is reactivated and experimentally manipulated, and on day 3 memory strength is tested. The aim of the current study is to determine specific boundary conditions in order to consistently degrade motor memory through reconsolidation paradigms. We investigated a sequence tapping task (n = 48 with the typical three-day design and confirm that reactivating the motor sequence briefly (10 times tapping the learned motor sequence destabilizes the memory trace and makes it susceptible to behavioral interference. By systematically varying the time delay between memory reactivation and interference while keeping all other aspect constant we found that a short delay (i.e. 20s significantly decreased performance on day 3, whereas performance was maintained or small (but not significant improvements were observed for longer delays (i.e. 60s. We also tested a statistical model that assumed a linear effect of the different time delays (0s, 20s, 40s, 60s on the performance changes from day 2 to day 3. This linear model revealed a significant effect consistent with the interpretation that increasing time delays caused a gradual change from performance degradation to performance conservation across groups. These findings indicate that re-stabilizing motor sequence memories during reconsolidation does not solely rely on additional motor practice but occurs with the passage of time. This study provides further support for the hypothesis that reconsolidation is a time-dependent process with a transition phase from destabilization to re-stabilization.
Dose and time dependence of box jellyfish antivenom.
Andreosso, Athena; Smout, Michael J; Seymour, Jamie E
2014-01-01
The effectiveness of the currently available box jellyfish (Chironex fleckeri) antivenom has been subject of debate for many years. To assess whether the box jellyfish antivenom has the ability to attenuate venom-induced damage at cellular level, the present study analyzed the dose and time dependence of the antivenom in a cell-based assay. Different doses of antivenom were added to venom and subsequently administered to cells and the cell index was measured using xCelligence Technology (ACEA Biosciences). Similarly, antivenom and venom were incubated over different time periods and cell survival measured as stated above. For both experiments, the cell index was plotted as a measure of cell survival against the dose or incubation time and significance was determined with the use of a one-way ANOVA with a LSD post hoc test. Increasing concentrations of antivenom significantly augmented cell survival, with a concentration of approximately five times the currently recommended dose for human envenomation, causing the first significant increase in cell survival compared venom alone. Further, cell survival improved with increasing incubation time of venom and antivenom prior to addition to the cells, indicating that box jellyfish antivenom requires approximately 70 minutes to neutralize C. fleckeri venom. The presented results suggest that the currently recommended dose of antivenom requires adjustment, and more importantly, a human trial to test the effects of higher concentrations is also necessary. Further, antivenom has delayed neutralizing effects (i.e. after 70 minutes) which underlines the eminence of immediate and prolonged cardiopulmonary resuscitation in victims suffering from a C. fleckeri venom-induced cardiovascular collapse.
Spike-timing dependent plasticity and the cognitive map
Directory of Open Access Journals (Sweden)
Daniel eBush
2010-10-01
Full Text Available Since the discovery of place cells – single pyramidal neurons that encode spatial location – it has been hypothesised that the hippocampus may act as a cognitive map of known environments. This putative function has been extensively modelled using auto-associative networks, which utilise rate-coded synaptic plasticity rules in order to generate strong bi-directional connections between concurrently active place cells that encode for neighbouring place fields. However, empirical studies using hippocampal cultures have demonstrated that the magnitude and direction of changes in synaptic strength can also be dictated by the relative timing of pre- and post- synaptic firing according to a spike-timing dependent plasticity (STDP rule. Furthermore, electrophysiology studies have identified persistent ‘theta-coded’ temporal correlations in place cell activity in vivo, characterised by phase precession of firing as the corresponding place field is traversed. It is not yet clear if STDP and theta-coded neural dynamics are compatible with cognitive map theory and previous rate-coded models of spatial learning in the hippocampus. Here, we demonstrate that an STDP rule based on empirical data obtained from the hippocampus can mediate rate-coded Hebbian learning when pre- and post- synaptic activity is stochastic and has no persistent sequence bias. We subsequently demonstrate that a spiking recurrent neural network that utilises this STDP rule, alongside theta-coded neural activity, allows the rapid development of a cognitive map during directed or random exploration of an environment of overlapping place fields. Hence, we establish that STDP and phase precession are compatible with rate-coded models of cognitive map development.
Pulsed Adiabatic Photoassociation via Scattering Resonances
Han, Alex C.; Shapiro, Evgeny A.; Shapiro, Moshe
2011-01-01
We develop the theory for the Adiabatic Raman Photoassociation (ARPA) of ultracold atoms to form ultracold molecules in the presence of scattering resonances. Based on a computational method in which we replace the continuum with a discrete set of "effective modes", we show that the existence of resonances greatly aids in the formation of deeply bound molecular states. We illustrate our general theory by computationally studying the formation of $^{85}$Rb$_2$ molecules from pairs of colliding...
Adiabatic thermal models for planetary bodies
Spohn, T.
1985-01-01
In a number of recent experiments it was found that the logarithmic derivative with respect to volume of the adiabatic temperature increase with pressure P to be an approximately constant quantity n. It was found that n decreases slightly with temperature, to be virtually unaffected by increasing pressure and to take values between 4 and 8 for a wide variety of materials. It is shown that these findings can be substantiated from thermodynamic arguments, finite strain theory, atomic potential theory and experimental data on the thermal expansion coefficient and the bulk modulus B. It will be shown that n is independent of pressure if it is exactly equal to dB/dP + 1. For these materials d log gamma/d log v = -1, where gamma is the thermodynamic Gruneisenparameter. It will increase with P during an isothermal transformation if n dB/dP + 1 and decrease of n dB/dP + 1. For most materials n is close to dB/dP and the changes will be slight if pressures do not become too extreme. During an adiabatic transformation n is virtually constant. Adiabatic thermal models for planetary bodies were calculated and are presented.
Electron Correlation from the Adiabatic Connection for Multireference Wave Functions
Pernal, Katarzyna
2018-01-01
An adiabatic connection (AC) formula for the electron correlation energy is derived for a broad class of multireference wave functions. The AC expression recovers dynamic correlation energy and assures a balanced treatment of the correlation energy. Coupling the AC formalism with the extended random phase approximation allows one to find the correlation energy only from reference one- and two-electron reduced density matrices. If the generalized valence bond perfect pairing model is employed a simple closed-form expression for the approximate AC formula is obtained. This results in the overall M5 scaling of the computation cost making the method one of the most efficient multireference approaches accounting for dynamic electron correlation also for the strongly correlated systems.
Study of spontaneous fission lifetimes using nuclear density functional theory
Directory of Open Access Journals (Sweden)
Sadhukhan Jhilam
2013-12-01
Full Text Available The spontaneous fission lifetimes have been studied microscopically by minimizing the collective action integral in a two-dimensional collective space of quadrupole moments (Q20, Q22 representing elongation and triaxiality. The microscopic collective potential and inertia tensor are obtained by solving the self-consistent Hartree-Fock-Bogoliubov (HFB equations with the Skyrme energy density functional and mixed pairing interaction. The mass tensor is computed within the perturbative Adiabatic Time-Dependent HFB (ATDHFB approach in the cranking approximation. The dynamic fission trajectories have been obtained by minimizing the collective action using two different numerical techniques. The values of spontaneous fission lifetimes obtained in this way are compared with the static results.
Spin polarized current in a double quantum dot with time-dependent interdot tunneling
Cota, Ernesto; Mireles, Francisco; Rojas, Fernando; Ulloa, Sergio E.
2006-03-01
A bipolar spin filter has been proposed using a few-electron double quantum dot (DQD) in a `hanging-dot' configuration [1], and tunable by controlling the molecular hybridization (interdot tunneling) between dots. The bipolar nature of the electron spin current arises from a singlet-triplet transition in the ground state of the two-electron DQD. The transition occurs due to the competition among Zeeman energy, exchange interaction and interdot coupling, favoring a lower (higher) energy for the triplet (singlet) configuration in the weak (large) interdot tunneling regime. In this work we use a density matrix equation to study the dynamical behavior of the DQD, by considering the adiabatic variation of the interdot tunneling in time. We report on the spin-polarized current through the DQD as a function of the relevant physical parameters. A bipolar spin filtering effect in the time domain is observed to arise on time scales smaller than the relevant coherent and spin relaxation times in typical QDs. Spin-orbit coupling is included in our approach but found to not significantly affect our results. [1] F. Mireles, E. Cota, F. Rojas and S.E. Ulloa, submitted.
Time Dependent Studies of Reactive Shocks in the Gas Phase
1978-11-16
shape of the shock front can be altered by endothermic, 2 bTii ,. zZ~77~~~L exothermic, or relaxation procesoes . In summary, the major advance we are...which control the intermediate and final densities. These are summarised in Table I, The main features of the induction and termination periods are...fairly well understood. Useful for our purposes is the fact that in the fast reaction region in which we are interested, the major termination paths
2-D CFD time-dependent thermal-hydraulic simulations of CANDU-6 moderator flows
Energy Technology Data Exchange (ETDEWEB)
Mehdi Zadeh, Foad [Department of Engineering Physics/Polytechnique Montréal, Montréal, QC (Canada); Étienne, Stéphane [Department of Mechanical Engineering/Polytechnique Montréal, Montréal, QC (Canada); Teyssedou, Alberto, E-mail: alberto.teyssedou@polymtl.ca [Department of Engineering Physics/Polytechnique Montréal, Montréal, QC (Canada)
2016-12-01
Highlights: • 2-D time-dependent CFD simulations of CANDU-6 moderator flows are presented. • A thermal-hydraulic code using thermal physical fluid properties is used. • The numerical approach and convergence is validated against available data. • Flow configurations are correlated using Richardson’s number. • Frequency components indicate moderator flow oscillations vs. Richardson numbers. - Abstract: The distribution of the fluid temperature and mass density of the moderator flow in CANDU-6 nuclear power reactors may affect the reactivity coefficient. For this reason, any possible moderator flow configuration and consequently the corresponding temperature distributions must be studied. In particular, the variations of the reactivity may result in major safety issues. For instance, excessive temperature excursions in the vicinity of the calandria tubes nearby local flow stagnation zones, may bring about partial boiling. Moreover, steady-state simulations have shown that for operating condition, intense buoyancy forces may be dominant, which can trigger a thermal stratification. Therefore, the numerical study of the time-dependent flow transition to such a condition, is of fundamental safety concern. Within this framework, this paper presents detailed time-dependent numerical simulations of CANDU-6 moderator flow for a wide range of flow conditions. To get a better insight of the thermal-hydraulic phenomena, the simulations were performed by covering long physical-time periods using an open-source code (Code-Saturne V3) developed by Électricité de France. The results show not only a region where the flow is characterized by coherent structures of flow fluctuations but also the existence of two limit cases where fluid oscillations disappear almost completely.
Time-dependent kinetic complexities in cholinesterase-catalyzed reactions.
Masson, P
2012-10-01
Cholinesterases (ChEs) display a hysteretic behavior with certain substrates and inhibitors. Kinetic cooperativity in hysteresis of ChE-catalyzed reactions is characterized by a lag or burst phase in the approach to steady state. With some substrates damped oscillations are shown to superimpose on hysteretic lags. These time dependent peculiarities are observed for both butyrylcholinesterase and acetylcholinesterase from different sources. Hysteresis in ChE-catalyzed reactions can be interpreted in terms of slow transitions between two enzyme conformers E and E'. Substrate can bind to E and/or E', both Michaelian complexes ES and Ε'S can be catalytically competent, or only one of them can make products. The formal reaction pathway depends on both the chemical structure of the substrate and the type of enzyme. In particular, damped oscillations develop when substrate exists in different, slowly interconvertible, conformational, and/or micellar forms, of which only the minor form is capable of binding and reacting with the enzyme. Biphasic pseudo-first-order progressive inhibition of ChEs by certain carbamates and organophosphates also fits with a slow equilibrium between two reactive enzyme forms. Hysteresis can be modulated by medium parameters (pH, chaotropic and kosmotropic salts, organic solvents, temperature, osmotic pressure, and hydrostatic pressure). These studies showed that water structure plays a role in hysteretic behavior of ChEs. Attempts to provide a molecular mechanism for ChE hysteresis from mutagenesis studies or crystallographic studies failed so far. In fact, several lines of evidence suggest that hysteresis is controlled by the conformation of His438, a key residue in the catalytic triad of cholinesterases. Induction time may depend on the probability of His438 to adopt the operative conformation in the catalytic triad. The functional significance of ChE hysteresis is puzzling. However, the accepted view that proteins are in equilibrium between
Non-adiabatic dynamics around a conical intersection with surface-hopping coupled coherent states.
Humeniuk, Alexander; Mitrić, Roland
2016-06-21
A surface-hopping extension of the coupled coherent states-method [D. Shalashilin and M. Child, Chem. Phys. 304, 103-120 (2004)] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schrödinger equation for the motion of the nuclei is solved in a moving basis set. The basis set is guided by classical trajectories, which can hop stochastically between different electronic potential energy surfaces. The non-adiabatic transitions are modelled by a modified version of Tully's fewest switches algorithm. The trajectories consist of Gaussians in the phase space of the nuclei (coherent states) combined with amplitudes for an electronic wave function. The time-dependent matrix elements between different coherent states determine the amplitude of each trajectory in the total multistate wave function; the diagonal matrix elements determine the hopping probabilities and gradients. In this way, both interference effects and non-adiabatic transitions can be described in a very compact fashion, leading to the exact solution if convergence with respect to the number of trajectories is achieved and the potential energy surfaces are known globally. The method is tested on a 2D model for a conical intersection [A. Ferretti, J. Chem. Phys. 104, 5517 (1996)], where a nuclear wavepacket encircles the point of degeneracy between two potential energy surfaces and interferes with itself. These interference effects are absent in classical trajectory-based molecular dynamics but can be fully incorpo rated if trajectories are replaced by surface hopping coupled coherent states.
Time-dependent H-like and He-like Al lines produced by ultra-short pulse laser
Energy Technology Data Exchange (ETDEWEB)
Kato, Takako; Kato, Masatoshi [National Inst. for Fusion Science, Nagoya (Japan); Shepherd, R.; Young, B.; More, R.; Osterheld, Al
1998-03-01
We have performed numerical modeling of time-resolved x-ray spectra from thin foil targets heated by the LLNL Ultra-short pulse (USP) laser. The targets were aluminum foils of thickness ranging from 250 A to 1250 A, heated with 120 fsec pulses of 400 nm light from the USP laser. The laser energy was approximately 0.2 Joules, focused to a 3 micron spot size for a peak intensity near 2 x 10{sup 19} W/cm{sup 2}. Ly{alpha} and He{alpha} lines were recorded using a 900 fsec x-ray streak camera. We calculate the effective ionization, recombination and emission rate coefficients including density effects for H-like and He-like aluminum ions using a collisional radiative model. We calculate time-dependent ion abundances using these effective ionization and recombination rate coefficients. The time-dependent electron temperature and density used in the calculation are based on an analytical model for the hydrodynamic expansion of the target foils. During the laser pulse the target is ionized. After the laser heating stops, the plasma begins to recombine. Using the calculated time dependent ion abundances and the effective emission rate coefficients, we calculate the time dependent Ly{alpha} and He{alpha} lines. The calculations reproduce the main qualitative features of the experimental spectra. (author)
Reyes, Jonathan; Shadwick, B. A.
2016-10-01
Modeling the evolution of a short, intense laser pulse propagating through an underdense plasma is of particular interest in the physics of laser-plasma interactions. Numerical models are typically created by first discretizing the equations of motion and then imposing boundary conditions. Using the variational principle of Chen and Sudan, we spatially discretize the Lagrangian density to obtain discrete equations of motion and a discrete energy conservation law which is exactly satisfied regardless of the spatial grid resolution. Modifying the derived equations of motion (e.g., enforcing boundary conditions) generally ruins energy conservation. However, time-dependent terms can be added to the Lagrangian which force the equations of motion to have the desired boundary conditions. Although some foresight is needed to choose these time-dependent terms, this approach provides a mechanism for energy to exit the closed system while allowing the conservation law to account for the loss. An appropriate time discretization scheme is selected based on stability analysis and resolution requirements. We present results using this variational approach in a co-moving coordinate system and compare such results to those using traditional second-order methods. This work was supported by the U. S. Department of Energy under Contract No. DE-SC0008382 and by the National Science Foundation under Contract No. PHY- 1104683.
Simulations of an Argon Z-pinch Implosion with time-dependent non-LTE kinetics
Ouart, N.; Dasgupta, A.; Giuliani, J.; Jones, B.; Ampleford, D.; Harvey-Thompson, A.; Jennings, C.; Tangri, V.; Clark, R.
2017-10-01
Three argon gas-puff implosions were performed on the Z-machine at SNL. These three loads had the same density profile from an 8cm dia. nozzle, a 1mg/cm mass, and a 2.5cm length. The experiments produced similar radiative powers and yields. Simulations with the 2D MHD code Mach2-TCRE reproduced the experimental K-shell powers, yields, and emission region. It was also shown that the ratio of the Ly α to He α + IC lines from the simulation had good agreement to measurements after peak K-power; however, the simulation's line ratio was higher prior to the peak power. The authors attribute the difference to 3D effects or on the implicit assumption of steady-state population kinetics. This presentation will illustrate the effect of time-dependent level populations on the radiation from simulations using the NRL DZAPP code. DZAPP is a coupled 1D MHD, detailed non-LTE atomic physics with radiation transport, incorporating a transmission line circuit. The line ratios and K-powers from the steady-state and time-dependent populations will be presented and compared with experiment. This work supported by DOE/NNSA. SNL is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International, Inc., for the US DOE/NNSA under contract DE-NA-0003525.
Quantum Transfer Energy and Nonlocal Correlation in a Dimer with Time-Dependent Coupling Effect
El-Shishtawy, Reda M.; Berrada, K.; C. Haddon, Robert; Al-Hadeethi, Yas F.; H. Al-Heniti, Saleh.; Raffah, Bahaaudin M.
2017-05-01
The presence of coherence phenomenon due to the interference of probability amplitude terms, is one of the most important features of quantum mechanics theory. Recent experiments show the presence of quantum processes whose coherence provided over suddenly large interval-time. In particular, photosynthetic mechanisms in light-harvesting complexes provide oscillatory behaviors in quantum mechanics due to quantum coherence. In this work, we investigate the coherent quantum transfer energy for a single-excitation and nonlocal correlation in a dimer system modelled by a two-level atom system with and without time-dependent coupling effect. We analyze and explore the required conditions that are feasible with real experimental realization for optimal transfer of quantum energy and generation of nonlocal quantum correlation. We show that the enhancement of the probability for a single-excitation transfer energy is greatly benefits from the combination of the energy detuning and time-dependent coupling effect. We investigate the presence of quantum correlations in the dimer using the entanglement of formation. We also find that the entanglement between the donor and acceptor is very sensitive to the physical parameters and it can be generated during the coherent energy transfer. On the other hand, we study the dynamical behavior of the quantum variance when performing a measurement on an observable of the density matrix operator. Finally, an interesting relationship between the transfer probability, entanglement and quantum variance is explored during the time evolution in terms of the physical parameters.
Experimental measurement of time-dependent photon scatter for diffuse optical tomography.
Valim, Niksa; Brock, James; Niedre, Mark
2010-01-01
Time-resolved measurement of early arriving photons through diffusive media has been shown to effectively reduce the high degree of light scatter in biological tissue. However, the experimentally achievable reduction in photon scatter and the impact of time-gated detection on instrument noise performance is not well understood. We measure time-dependent photon density sensitivity functions (PDSFs) between a pulsed laser source and a photomultiplier tube operating in time-correlated single-photon-counting mode. Our data show that with our system, measurement of early arriving photons reduces the full width half maximum of PDSFs on average by about 40 to 60% versus quasicontinuous wave photons over a range of experimental conditions similar to those encountered in small animal tomography, corresponding to a 64 to 84% reduction in PDSF volume. Factoring in noise considerations, the optimal operating point of our instrument is determined to be about the 10% point on the rising edge of the transmitted intensity curve. Time-dependent Monte Carlo simulations and the time-resolved diffusion approximation are used to model photon propagation and are evaluated for agreement with experimental data.
Time Dependent and Steady Uni-axial Elongational Viscosity
DEFF Research Database (Denmark)
Nielsen, Jens K.; Rasmussen, Henrik Koblitz; Hassager, Ole
2005-01-01
Here we present measurements of transient and steady uni-axial elongational viscosity, using the Filament Stretching Rheometer1 or FSR1 (see Fig. 1) of the following melts: Four narrow MMD polystyrene (PS) samples with weight-average molar mass Mw in the range of 50k to 390k. Three different bi......-disperse samples, mixed from the narrow MMD PS. Two low-density polyethylene (LDPE) melts (Lupolen 1840D and 3020D). A steady-state viscosity was kept for 1-2.5 Hencky strain units in all measurements....
Time-dependent projection operator technique in superradiance theory
Energy Technology Data Exchange (ETDEWEB)
Seke, J.; Adam, G.; Hittmair, O.
1985-01-01
The modifield Robertson method derived and applied in previous papers is extended to the case of the Bonifacio-Schwendimann-Haake model of superradiance where both interacting systems, the system of N identical atoms and the radiation field, are of interest. A special noncanonical density operator is constructed to determine the expectation values of a set of operators containing the collective atomic operators, their twofold products, and the photon-number operator. Moreover, this density operator completely takes into account the two-atom correlations in expectation values of threefold products of collective operators. For the expectation values of the set of operators mentioned, exact closed equations of motion are derived. By taking the Born approximation these equations reduce to a set of closed integro-differential equations which are applicable also in cases where the emitted photons feed themselves back into atomic excitation. The Markov approximation is used in cases of very strong field damping and leads to a set of closed differential equations for the expectation values. (Auth.).
Adiabaticity criterion and the shortest adiabatic mode transformer in a coupled-waveguide system.
Sun, Xiankai; Liu, Hsi-Chun; Yariv, Amnon
2009-02-01
By analyzing the propagating behavior of the supermodes in a coupled-waveguide system, we have derived a universal criterion for designing adiabatic mode transformers. The criterion relates epsilon, the fraction of power scattered into the unwanted mode, to waveguide design parameters and gives the shortest possible length of an adiabatic mode transformer, which is approximately 2/piepsilon1/2 times the distance of maximal power transfer between the waveguides. The results from numerical calculations based on a transfer-matrix formalism support this theory very well.
Uncertainty Propagation Analysis for the Monte Carlo Time-Dependent Simulations
Energy Technology Data Exchange (ETDEWEB)
Shaukata, Nadeem; Shim, Hyung Jin [Seoul National University, Seoul (Korea, Republic of)
2015-10-15
In this paper, a conventional method to control the neutron population for super-critical systems is implemented. Instead of considering the cycles, the simulation is divided in time intervals. At the end of each time interval, neutron population control is applied on the banked neutrons. Randomly selected neutrons are discarded, until the size of neutron population matches the initial neutron histories at the beginning of time simulation. A time-dependent simulation mode has also been implemented in the development version of SERPENT 2 Monte Carlo code. In this mode, sequential population control mechanism has been proposed for modeling of prompt super-critical systems. A Monte Carlo method has been properly used in TART code for dynamic criticality calculations. For super-critical systems, the neutron population is allowed to grow over a period of time. The neutron population is uniformly combed to return it to the neutron population started with at the beginning of time boundary. In this study, conventional time-dependent Monte Carlo (TDMC) algorithm is implemented. There is an exponential growth of neutron population in estimation of neutron density tally for super-critical systems and the number of neutrons being tracked exceed the memory of the computer. In order to control this exponential growth at the end of each time boundary, a conventional time cut-off controlling population strategy is included in TDMC. A scale factor is introduced to tally the desired neutron density at the end of each time boundary. The main purpose of this paper is the quantification of uncertainty propagation in neutron densities at the end of each time boundary for super-critical systems. This uncertainty is caused by the uncertainty resulting from the introduction of scale factor. The effectiveness of TDMC is examined for one-group infinite homogeneous problem (the rod model) and two-group infinite homogeneous problem. The desired neutron density is tallied by the introduction of
Numerical investigation of time-dependent cloud cavitating flow around a hydrofoil
Directory of Open Access Journals (Sweden)
Zhang De-Sheng
2016-01-01
Full Text Available Time-dependent cloud cavitation around the 2-D Clark-Y hydrofoil was investigated in this paper based on an improved filter based model and a density correction method. The filter-scale in filter based model simulation was discussed and validated according to the grid size. Numerical results show that in the transition from sheet cavitation to cloud cavitation, the sheet cavity grows slowly to the maximum length during the re-entrant jet develops. The mild shedding bubble cluster convects downwards the hydrofoil and continues to grow up after detaching from the suction surface of hydrofoil, and a bubble cluster introduced at the rear part of hydrofoil. While the sheet cavity generates, the bubble cluster breakups.
Langevin equation with time dependent linear force and periodic load force: stochastic resonance
Sau Fa, Kwok
2017-11-01
The motion of a particle described by the Langevin equation with constant diffusion coefficient, time dependent linear force (ω (1+α \\cos ({ω }1t))x) and periodic load force ({A}0\\cos ({{Ω }}t)) is investigated. Analytical solutions for the probability density function (PDF) and n-moment are obtained and analysed. For {ω }1\\gg α ω the influence of the periodic term α \\cos ({ω }1t) is negligible to the PDF and n-moment for any time; this result shows that the statistical averages such as n-moments and the PDF have no access to some information of the system. For small and intermediate values of {ω }1 the influence of the periodic term α \\cos ({ω }1t) to the system is also analysed; in particular the system may present multiresonance. The solutions are obtained in a direct and pedagogical manner readily understandable by graduate students.
Analytic P{sub 1} solutions for time-dependent, thermal radiative transfer in several geometries
Energy Technology Data Exchange (ETDEWEB)
McClarren, Ryan G. [Computational Physics and Methods Group (CCS-2), Los Alamos National Laboratory, P.O. Box 1663, Los Alamos, NM 87545 (United States)], E-mail: ryanmc@lanl.gov; Paul Holloway, James [Department of Nuclear Engineering and Radiological Sciences, College of Engineering, University of Michigan, 2355 Bonisteel Boulevard, Ann Arbor, MI 48109 2104 (United States); Brunner, Thomas A. [Sandia National Laboratories, P.O. Box 5800, MS 1186, Albuquerque, NM 87185 1186 (United States)
2008-02-15
We present several solutions for the time-dependent P{sub 1} approximation (telegrapher's equation) coupled to thermal radiative transfer with C{sub v}{proportional_to}T{sup 3}. Our solutions are based on the energy density Green's function in slab geometry, which we derive exactly. The analytic P{sub 1} solution is compared with analytic transport and diffusion solutions on one of the Su-Olson benchmark problems. Also, we transform the slab geometry Green's function into the solution from a point source (the 1D spherical Green's function) and an infinite line source (the 1D cylindrical Green's function). We evaluate the P{sub 1} solution to the line source and compare the result with a solution generated by a P{sub n} numerical method.
DFT Study on Adiabatic and Vertical Ionization Potentials of Graphene Sheets
Directory of Open Access Journals (Sweden)
Igor K. Petrushenko
2015-01-01
Full Text Available Adiabatic and vertical ionization potentials (IPs of finite-size graphene sheets as a function of size were determined by using density functional theory. In the case of graphene a very moderate gap between vertical and adiabatic IPs was observed, whereas for coronene molecule as a model compound these values differ considerably. The ionization process induces large changes in the structure of the studied sheets of graphene; “horizontal” and “vertical” bond lengths have different patterns of alternation. It was also established that the HOMO electron density distribution in the neutral graphene sheet affects its size upon ionization. The evolution of IPs of graphene sheets towards their work functions was discussed.
Xue, Yuting; Mishra, Brijes; Gao, Danqing
2017-09-01
Field observations have demonstrated that roof failure occurs spatially in a mine from the time of excavation. It is suspected that time-dependent deformation propagates failure in the rock mass. In this paper, the relaxation test is used to study variation in the time-dependent property of rock and the consequent effect on time-dependent roof failure. This investigation uses a numerical simulation in 3DEC. The relaxation equation is developed from Burgers model. Variations in the time-dependent property in the post-failure region show negligible variation and, therefore, are averaged to represent the time-dependent property of the failed rock. Finally, these parameters are used in the numerical simulation of underground excavations. Two groups of parameters are used to represent the time-dependent property for pre- and post-failure conditions. FISH functions within 3DEC are used to monitor the state of each zone. Once failure is detected, the parameters are changed to the values corresponding to failed rock. The results show that the new relaxation model accurately predicts the time-dependent propagation of the failure zone. The variation of the time-dependent parameters significantly affects the rock mass behavior and roof convergence.
Bond selective chemistry beyond the adiabatic approximation
Energy Technology Data Exchange (ETDEWEB)
Butler, L.J. [Univ. of Chicago, IL (United States)
1993-12-01
One of the most important challenges in chemistry is to develop predictive ability for the branching between energetically allowed chemical reaction pathways. Such predictive capability, coupled with a fundamental understanding of the important molecular interactions, is essential to the development and utilization of new fuels and the design of efficient combustion processes. Existing transition state and exact quantum theories successfully predict the branching between available product channels for systems in which each reaction coordinate can be adequately described by different paths along a single adiabatic potential energy surface. In particular, unimolecular dissociation following thermal, infrared multiphoton, or overtone excitation in the ground state yields a branching between energetically allowed product channels which can be successfully predicted by the application of statistical theories, i.e. the weakest bond breaks. (The predictions are particularly good for competing reactions in which when there is no saddle point along the reaction coordinates, as in simple bond fission reactions.) The predicted lack of bond selectivity results from the assumption of rapid internal vibrational energy redistribution and the implicit use of a single adiabatic Born-Oppenheimer potential energy surface for the reaction. However, the adiabatic approximation is not valid for the reaction of a wide variety of energetic materials and organic fuels; coupling between the electronic states of the reacting species play a a key role in determining the selectivity of the chemical reactions induced. The work described below investigated the central role played by coupling between electronic states in polyatomic molecules in determining the selective branching between energetically allowed fragmentation pathways in two key systems.
Time-Dependent Diffusion MRI in Cancer: Tissue Modeling and Applications
Directory of Open Access Journals (Sweden)
Olivier Reynaud
2017-11-01
Full Text Available In diffusion weighted imaging (DWI, the apparent diffusion coefficient (ADC has been recognized as a useful and sensitive surrogate for cell density, paving the way for non-invasive tumor staging, and characterization of treatment efficacy in cancer. However, microstructural parameters, such as cell size, density and/or compartmental diffusivities affect diffusion in various fashions, making of conventional DWI a sensitive but non-specific probe into changes happening at cellular level. Alternatively, tissue complexity can be probed and quantified using the time dependence of diffusion metrics, sometimes also referred to as temporal diffusion spectroscopy when only using oscillating diffusion gradients. Time-dependent diffusion (TDD is emerging as a strong candidate for specific and non-invasive tumor characterization. Despite the lack of a general analytical solution for all diffusion times/frequencies, TDD can be probed in various regimes where systems simplify in order to extract relevant information about tissue microstructure. The fundamentals of TDD are first reviewed (a in the short time regime, disentangling structural and diffusive tissue properties, and (b near the tortuosity limit, assuming weakly heterogeneous media near infinitely long diffusion times. Focusing on cell bodies (as opposed to neuronal tracts, a simple but realistic model for intracellular diffusion can offer precious insight on diffusion inside biological systems, at all times. Based on this approach, the main three geometrical models implemented so far (IMPULSED, POMACE, VERDICT are reviewed. Their suitability to quantify cell size, intra- and extracellular spaces (ICS and ECS and diffusivities are assessed. The proper modeling of tissue membrane permeability—hardly a newcomer in the field, but lacking applications—and its impact on microstructural estimates are also considered. After discussing general issues with tissue modeling and microstructural parameter
One-dimensional multiple-well oscillators: A time-dependent ...
Indian Academy of Sciences (India)
dimensional multiple-well oscillators: A time-dependent quantum mechanical approach. Neetu Gupta Amlan K Roy B M Deb. Research Articles Volume 59 Issue 4 October ... Keywords. Multiple-well oscillators; time-dependent quantum mechanics.
Time-dependent behaviour of deep level tabular excavations in hard rock
CSIR Research Space (South Africa)
Malan, DF
1999-04-01
Full Text Available Although hard rock is not usually associated with large creep deformation, significant time-dependent behaviour is observed in the tabular excavations of the South African gold mines. Time-dependent closure data was collected in stopes...
Narrow Linewidth Laser Cooling via Adiabatic Transfer
Bartolotta, John; Holland, Murray; Norcia, Matthew; Thompson, James; Cline, Julia
2017-04-01
We simulate and provide a theoretical framework for a new cooling method applicable to particles with narrow-linewidth optical transitions. The particles are adiabatically transferred to lower momentum states upon interaction with counter-propagating laser beams that are repeatedly swept over the transition frequency. A reduced reliance on spontaneous emission (compared to Doppler cooling) allows for larger slowing forces. Cooling via a 7.6 kHz dipole forbidden transition in Strontium-88 is simulated using one-dimensional quantum jump and c-number Langevin equation methods. This ``sweep cooling'' mechanism also shows promise for application to systems lacking closed cycling transitions, such as molecules.
Green's Functions and the Adiabatic Hyperspherical Method
Rittenhouse, Seth T; Greene, Chris H
2010-01-01
We address the few-body problem using the adiabatic hyperspherical representation. A general form for the hyperangular Green's function in $d$-dimensions is derived. The resulting Lippmann-Schwinger equation is solved for the case of three-particles with s-wave zero-range interactions. Identical particle symmetry is incorporated in a general and intuitive way. Complete semi-analytic expressions for the nonadiabatic channel couplings are derived. Finally, a model to describe the atom-loss due to three-body recombination for a three-component fermi-gas of $^{6}$Li atoms is presented.
Inversion produced and reversed by adiabatic passage
Liedenbaum, C.; Stolte, S.; Reuss, J.
1989-06-01
This report deals with non-linear effects produced in molecules by strong laser fields. The molecules experience these laser fields during their passage through the laser waists. We present results on rapid adiabatic passage processes which move the molecules up and down the energy ladder, the latter due to stimulated emission. Experimentally, stimulated emission is observed by opto-thermal detection of a molecular beam where de-excitation by stimulated emission leads to negative signals as compared to straightforward excitation processes. Two-level, three-level and multi-level systems are covered by the following discussion.
The Effect of non-Hermiticity on Adiabatic Elimination
Sharaf, Rahman; Dehghani, Mojgan; Darbari, Sara; Ramezani, Hamidreza
2017-01-01
We investigate the influence of non-Hermiticity on the adiabatic elimination in coupled waveguides. We show that adiabatic elimination is not affected when the system is in parity-time symmetric phase. However, in the broken phase the eliminated waveguide loses its darkness namely its amplitude starts increasing, which means adiabatic elimination does not hold in the broken phase. Our results can advance the control of the dynamics in coupled laser cavities, and help the design of controllabl...
Relaxation versus adiabatic quantum steady-state preparation
Venuti, Lorenzo Campos; Albash, Tameem; Marvian, Milad; Lidar, Daniel; Zanardi, Paolo
2017-04-01
Adiabatic preparation of the ground states of many-body Hamiltonians in the closed-system limit is at the heart of adiabatic quantum computation, but in reality systems are always open. This motivates a natural comparison between, on the one hand, adiabatic preparation of steady states of Lindbladian generators and, on the other hand, relaxation towards the same steady states subject to the final Lindbladian of the adiabatic process. In this work we thus adopt the perspective that the goal is the most efficient possible preparation of such steady states, rather than ground states. Using known rigorous bounds for the open-system adiabatic theorem and for mixing times, we are then led to a disturbing conclusion that at first appears to doom efforts to build physical quantum annealers: relaxation seems to always converge faster than adiabatic preparation. However, by carefully estimating the adiabatic preparation time for Lindbladians describing thermalization in the low-temperature limit, we show that there is, after all, room for an adiabatic speedup over relaxation. To test the analytically derived bounds for the adiabatic preparation time and the relaxation time, we numerically study three models: a dissipative quasifree fermionic chain, a single qubit coupled to a thermal bath, and the "spike" problem of n qubits coupled to a thermal bath. Via these models we find that the answer to the "which wins" question depends for each model on the temperature and the system-bath coupling strength. In the case of the "spike" problem we find that relaxation during the adiabatic evolution plays an important role in ensuring a speedup over the final-time relaxation procedure. Thus, relaxation-assisted adiabatic preparation can be more efficient than both pure adiabatic evolution and pure relaxation.
The time-dependent simplified P{sub 2} equations: Asymptotic analyses and numerical experiments
Energy Technology Data Exchange (ETDEWEB)
Shin, U.; Miller, W.F. Jr. [Los Alamos National Lab., NM (United States)
1998-01-01
Using an asymptotic expansion, the authors found that the modified time-dependent simplified P{sub 2} (SP{sub 2}) equations are robust, high-order, asymptotic approximations to the time-dependent transport equation in a physical regime in which the conventional time-dependent diffusion equation is the leading-order approximation. Using diffusion limit analysis, they also asymptotically compared three competitive time-dependent equations (the telegrapher`s equation, the time-dependent SP{sub 2} equations, and the time-dependent simplified even-parity equation). As a result, they found that the time-dependent SP{sub 2} equations contain higher-order asymptotic approximations to the time-dependent transport equation than the other competitive equations. The numerical results confirm that, in the vast majority of cases, the time-dependent SP{sub 2} solutions are significantly more accurate than the time-dependent diffusion and the telegrapher`s solutions. They have also shown that the time-dependent SP{sub 2} equations have excellent characteristics such as rotational invariance (which means no ray effect), good diffusion limit behavior, guaranteed positivity in diffusive regimes, and significant accuracy, even in deep-penetration problems. Through computer-running-time tests, they have shown that the time-dependent SP{sub 2} equations can be solved with significantly less computational effort than the conventionally used, time-dependent S{sub N} equations (for N > 2) and almost as fast as the time-dependent diffusion equation. From all these results, they conclude that the time-dependent SP{sub 2} equations should be considered as an important competitor for an improved approximately transport equations solver. Such computationally efficient time-dependent transport models are important for problems requiring enhanced computational efficiency, such as neutronics/fluid-dynamics coupled problems that arise in the analyses of hypothetical nuclear reactor accidents.
Symmetry of the adiabatic condition in the piston problem
Energy Technology Data Exchange (ETDEWEB)
Anacleto, Joaquim; Ferreira, J M, E-mail: anacleto@utad.pt [Departamento de Fisica, Escola de Ciencias e Tecnologia, Universidade de Tras-os-Montes e Alto Douro, Apartado 1013, 5001-801 Vila Real (Portugal)
2011-11-15
This study addresses a controversial issue in the adiabatic piston problem, namely that of the piston being adiabatic when it is fixed but no longer so when it can move freely. It is shown that this apparent contradiction arises from the usual definition of adiabatic condition. The issue is addressed here by requiring the adiabatic condition to be compatible with the invariance of total entropy under a system-surroundings interchange. This paper also strengthens some recently published ideas concerning the concepts of heat and dissipative work, and is primarily intended for teachers and graduate students, as well as for all who are interested in this fascinating problem.
A time-dependent Fourier grid Hamiltonian-based formulation of ...
Indian Academy of Sciences (India)
A large number of time-dependent quantum mechanical methods are currently avail- able in literature for handling a wide variety of dynamical problems [1,2]. One of these methods is the time-dependent Fourier grid Hamiltonian (TDFGH) method which evolved naturally as the time-dependent generalization [3,4] of the time ...
An Adiabatic Phase-Matching Accelerator
Energy Technology Data Exchange (ETDEWEB)
Lemery, Francois [DESY; Floettmann, Klaus [DESY; Piot, Philippe [Northern Illinois U.; Kaertner, Franz X. [Hamburg U.; Assmann, Ralph [DESY
2017-12-22
We present a general concept to accelerate non-relativistic charged particles. Our concept employs an adiabatically-tapered dielectric-lined waveguide which supports accelerating phase velocities for synchronous acceleration. We propose an ansatz for the transient field equations, show it satisfies Maxwell's equations under an adiabatic approximation and find excellent agreement with a finite-difference time-domain computer simulation. The fields were implemented into the particle-tracking program {\\sc astra} and we present beam dynamics results for an accelerating field with a 1-mm-wavelength and peak electric field of 100~MV/m. The numerical simulations indicate that a $\\sim 200$-keV electron beam can be accelerated to an energy of $\\sim10$~MeV over $\\sim 10$~cm. The novel scheme is also found to form electron beams with parameters of interest to a wide range of applications including, e.g., future advanced accelerators, and ultra-fast electron diffraction.
Attainable conditions and exact invariant for the time-dependent harmonic oscillator
Energy Technology Data Exchange (ETDEWEB)
Guasti, Manuel Fernandez [Lab. de Optica Cuantica, Dep. de Fisica, Universidad A. Metropolitana, Unidad Iztapalapa, Mexico DF, Ap. Post. 55-534 (Mexico)
2006-09-22
The time-dependent oscillator equation is solved numerically for various trajectories in amplitude and phase variables. The solutions exhibit a finite time-dependent parameter whenever the squared amplitude times the derivative of the phase is invariant. If the invariant relationship does not hold, the time-dependent parameter has divergent singularities. These observations lead to the proposition that the harmonic oscillator equation with finite time-dependent parameter must have amplitude and phase solutions fulfilling the invariant relationship. Since the time-dependent parameter or the potential must be finite for any real oscillator implementation, the invariant must hold for any such physically realizable system.
On the subsystem formulation of linear-response time-dependent DFT.
Pavanello, Michele
2013-05-28
A new and thorough derivation of linear-response subsystem time-dependent density functional theory (TD-DFT) is presented and analyzed in detail. Two equivalent derivations are presented and naturally yield self-consistent subsystem TD-DFT equations. One reduces to the subsystem TD-DFT formalism of Neugebauer [J. Chem. Phys. 126, 134116 (2007)]. The other yields Dyson type equations involving three types of subsystem response functions: coupled, uncoupled, and Kohn-Sham. The Dyson type equations for subsystem TD-DFT are derived here for the first time. The response function formalism reveals previously hidden qualities and complications of subsystem TD-DFT compared with the regular TD-DFT of the supersystem. For example, analysis of the pole structure of the subsystem response functions shows that each function contains information about the electronic spectrum of the entire supersystem. In addition, comparison of the subsystem and supersystem response functions shows that, while the correlated response is subsystem additive, the Kohn-Sham response is not. Comparison with the non-subjective partition DFT theory shows that this non-additivity is largely an artifact introduced by the subjective nature of the density partitioning in subsystem DFT.
A time-dependent DFT study of the absorption and fluorescence properties of graphene quantum dots.
Zhao, Meilian; Yang, Feng; Xue, Ying; Xiao, Dan; Guo, Yong
2014-04-04
Absorption and fluorescence spectra of graphene quantum dots (GQDs) have been computed by using time-dependent density functional theory (TDDFT). Different functionals, including PBE, TPSSh, B3LYP, PBE0, CAM-B3LYP, and LC-ωPBE, have been tested and B3LYP/6-31G(d) has been proven to be the most accurate method for our work. The bulk solvent effects of toluene and dichloromethane have been assessed by using the polarizable continuum model (PCM). The absorption wavelength of GQDs in solvents is red-shifted compared with that in the gas phase. Edge functionalization effects analysis shows that a small number of substituted groups on GQDs induce a small redshift whereas a large redshift occurs when the edges of GQDs are all decorated. Little difference in the fluorescent emission was observed in solvents and in the gas phase. Molecular orbital transition and transition density matrix analysis have been performed. The electronic transition mainly occurs in the middle part of the structure of C132. The strong absorption of C132 corresponds to a S0 →S3 transition and the fluorescence emission is ascribed to a S1 →S0 transition, which indicates that Kasha's rule is obeyed. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Modeling stepped leaders using a time-dependent multidipole model and high-speed video data
Karunarathne, Sumedhe; Marshall, Thomas C.; Stolzenburg, Maribeth; Karunarathna, Nadeeka; Orville, Richard E.
2015-03-01
A full negative stepped leader and portions of four negative stepped leaders preceding negative cloud-to-ground lightning return strokes were modeled; each model was constrained to match electric field change measurements recorded at three or four sites located within 30 km of the leader. The time evolution and 2-D locations of stepped leaders were obtained from data collected with a high-speed video camera operated at 50,000 frames/s. The Lu et al. (Charge transfer during intracloud lightning from a time-dependent multidipole model, Journal of Geophysical Research, 2011) time-dependent multidipole model was used with some modifications. The model used a time step equal to one video frame, 20μs. At each time step, negative charges were deposited at stepped leader tips based on measured light intensity, and an equivalent positive charge was deposited at one of the locations of the initial breakdown pulses that preceded the stepped leaders. The method has the unique advantage of obtaining locations of CG stepped leaders including its branches all the way to the ground. Three main quantities were obtained from the model: total charge transfer of -1.50 to -7.51 C, average line charge density of -0.113 to -0.413 mC/m (mean =- 0.196 mC/m), and average current of -0.084 to -0.456 kA (mean =- 0.31 kA). From the video data, the estimated 2-D speeds were 2.43-4.95×105 m/s (mean 3.34 × 105 m/s), and the cumulative lengths of the all branches were 3.5-9.2 times the vertical distance traveled by the visible stepped leader.
Quantum adiabatic algorithm for factorization and its experimental implementation.
Peng, Xinhua; Liao, Zeyang; Xu, Nanyang; Qin, Gan; Zhou, Xianyi; Suter, Dieter; Du, Jiangfeng
2008-11-28
We propose an adiabatic quantum algorithm capable of factorizing numbers, using fewer qubits than Shor's algorithm. We implement the algorithm in a NMR quantum information processor and experimentally factorize the number 21. In the range that our classical computer could simulate, the quantum adiabatic algorithm works well, providing evidence that the running time of this algorithm scales polynomially with the problem size.
Adiabatic heavy-ion fusion potentials for fusion at deep sub-barrier ...
Indian Academy of Sciences (India)
barrier energies has been examined. The adiabatic limit of fusion barriers has been determined from experimental data using the barrier penetration model. These adiabatic barriers are consistent with the adiabatic fusion barriers derived from ...
Adiabatic logic future trend and system level perspective
Teichmann, Philip
2012-01-01
Adiabatic logic is a potential successor for static CMOS circuit design when it comes to ultra-low-power energy consumption. Future development like the evolutionary shrinking of the minimum feature size as well as revolutionary novel transistor concepts will change the gate level savings gained by adiabatic logic. In addition, the impact of worsening degradation effects has to be considered in the design of adiabatic circuits. The impact of the technology trends on the figures of merit of adiabatic logic, energy saving potential and optimum operating frequency, are investigated, as well as degradation related issues. Adiabatic logic benefits from future devices, is not susceptible to Hot Carrier Injection, and shows less impact of Bias Temperature Instability than static CMOS circuits. Major interest also lies on the efficient generation of the applied power-clock signal. This oscillating power supply can be used to save energy in short idle times by disconnecting circuits. An efficient way to generate the p...
Non-adiabatic approach to optical conductivity in the one-dimensional half-filled Holstein model
Energy Technology Data Exchange (ETDEWEB)
Wang, Qin; Zheng, Hang
2003-08-04
The optical conductivity in the one-dimensional half-filled Holstein model of spin-((1)/(2)) electrons is investigated by developing an analytical non-adiabatic approach based on the unitary transformation method. The non-adiabatic effects due to finite phonon frequency {omega}{sub 0}>0 are treated through an energy-dependent electron-phonon scattering function {delta}(k',k) and the Green's function method is used to implement the perturbation treatment. The calculated optical conductivity and the density of states of electrons do not have the inverse-square-root singularity but have a peak above the gap edge and there exists a significant tail below the peak. This indicates that due to the non-adiabatic effects the Peierls gap shifts and the optical excitation spectrum does not peak at the correspondingly renormalized gap edge.
Energy Technology Data Exchange (ETDEWEB)
Shin, U.; Miller, W.F. Jr. [California Univ., Berkeley, CA (United States)]|[Los Alamos National Lab., NM (United States); Morel, J.E. [Los Alamos National Lab., NM (United States)
1994-10-01
Using conventional diffusion limit analysis, we asymptotically compare three competitive time-dependent equations (the telegrapher`s equation, the time-dependent Simplified P{sub 2} (SP{sub 2}) equation, and the time-dependent Simplified Evcn-Parity (SEP) equation). The time-dependent SP{sub 2} equation contains higher order asymptotic approximations of the time-dependent transport equation than the other equations in a physical regime in which the time-dependent diffusion equation is the leading order approximation. In addition, we derive the multigroup modified time-dependent SP{sub 2} equation from the multigroup time-dependent transport equation by means of an asymptotic expansion in which the multigroup time-dependent diffusion equation is the leading, order approximation. Numerical comparisons of the timedependent diffusion, the telegrapher`s, the time-dependent SP{sub 2}, and S{sub 8} solutions in 2-D X-Y geometry show that, in most cases, the SP{sub 2} solutions contain most of the transport corrections for the diffusion approximation.
Adiabatic/diabatic polarization beam splitter
DeRose, Christopher; Cai, Hong
2017-09-12
The various presented herein relate to an on-chip polarization beam splitter (PBS), which is adiabatic for the transverse magnetic (TM) mode and diabatic for the transverse electric (TE) mode. The PBS comprises a through waveguide and a cross waveguide, wherein an electromagnetic beam comprising TE mode and TM mode components is applied to an input port of the through waveguide. The PBS can be utilized to separate the TE mode component from the TM mode component, wherein the TE mode component exits the PBS via an output port of the through waveguide, and the TM mode component exits the PBS via an output port of the cross waveguide. The PBS has a structure that is tolerant to manufacturing variations and exhibits high polarization extinction ratios over a wide bandwidth.
Sliding seal materials for adiabatic engines
Lankford, J.
1985-01-01
The sliding friction coefficients and wear rates of promising carbide, oxide, and nitride materials were measured under temperature, environmental, velocity, loading conditions that are representative of the adiabatic engine environment. In order to provide guidance needed to improve materials for this application, the program stressed fundamental understanding of the mechanisms involved in friction and wear. Microhardness tests were performed on the candidate materials at elevated temperatures, and in atmospheres relevant to the piston seal application, and optical and electron microscopy were used to elucidate the micromechanisms of wear following wear testing. X-ray spectroscopy was used to evaluate interface/environment interactions which seemed to be important in the friction and wear process. Electrical effects in the friction and wear processes were explored in order to evaluate the potential usefulness of such effects in modifying the friction and wear rates in service. However, this factor was found to be of negligible significance in controlling friction and wear.
Reversible logic gate using adiabatic superconducting devices.
Takeuchi, N; Yamanashi, Y; Yoshikawa, N
2014-09-15
Reversible computing has been studied since Rolf Landauer advanced the argument that has come to be known as Landauer's principle. This principle states that there is no minimum energy dissipation for logic operations in reversible computing, because it is not accompanied by reductions in information entropy. However, until now, no practical reversible logic gates have been demonstrated. One of the problems is that reversible logic gates must be built by using extremely energy-efficient logic devices. Another difficulty is that reversible logic gates must be both logically and physically reversible. Here we propose the first practical reversible logic gate using adiabatic superconducting devices and experimentally demonstrate the logical and physical reversibility of the gate. Additionally, we estimate the energy dissipation of the gate, and discuss the minimum energy dissipation required for reversible logic operations. It is expected that the results of this study will enable reversible computing to move from the theoretical stage into practical usage.
Adiabatic theory for anisotropic cold molecule collisions
Energy Technology Data Exchange (ETDEWEB)
Pawlak, Mariusz [Schulich Faculty of Chemistry, Technion–Israel Institute of Technology, Haifa 32000 (Israel); Faculty of Chemistry, Nicolaus Copernicus University in Toruń, Gagarina 7, 87-100 Toruń (Poland); Shagam, Yuval; Narevicius, Edvardas [Department of Chemical Physics, Weizmann Institute of Science, Rehovot 76100 (Israel); Moiseyev, Nimrod [Schulich Faculty of Chemistry, Technion–Israel Institute of Technology, Haifa 32000 (Israel); Faculty of Physics, Technion–Israel Institute of Technology, Haifa 32000 (Israel)
2015-08-21
We developed an adiabatic theory for cold anisotropic collisions between slow atoms and cold molecules. It enables us to investigate the importance of the couplings between the projection states of the rotational motion of the atom about the molecular axis of the diatom. We tested our theory using the recent results from the Penning ionization reaction experiment {sup 4}He(1s2s {sup 3}S) + HD(1s{sup 2}) → {sup 4}He(1s{sup 2}) + HD{sup +}(1s) + e{sup −} [Lavert-Ofir et al., Nat. Chem. 6, 332 (2014)] and demonstrated that the couplings have strong effect on positions of shape resonances. The theory we derived provides cross sections which are in a very good agreement with the experimental findings.
Adiabatic vs. non-adiabatic determination of specific absorption rate of ferrofluids
Energy Technology Data Exchange (ETDEWEB)
Natividad, Eva [Instituto de Ciencia de Materiales de Aragon (CSIC-Universidad de Zaragoza), Sede Campus Rio Ebro, Maria de Luna, 3, 50018 Zaragoza (Spain); Castro, Miguel [Instituto de Ciencia de Materiales de Aragon (CSIC-Universidad de Zaragoza), Sede Campus Rio Ebro, Maria de Luna, 3, 50018 Zaragoza (Spain)], E-mail: mcastro@unizar.es; Mediano, Arturo [Grupo de Electronica de Potencia y Microelectronica (GEPM), Instituto de Investigacion en Ingenieria de Aragon (Universidad de Zaragoza), Maria de Luna, 3, 50018 Zaragoza (Spain)
2009-05-15
The measurement of temperature variations in adiabatic conditions allows the determination of the specific absorption rate of magnetic nanoparticles and ferrofluids from the correct incremental expression, SAR=(1/m{sub MNP})C({delta}T/{delta}t). However, when measurements take place in non-adiabatic conditions, one must approximate this expression by SAR{approx}C{beta}/m{sub MNP}, where {beta} is the initial slope of the temperature vs. time curve during alternating field application. The errors arising from the use of this approximation were estimated through several experiments with different isolating conditions, temperature sensors and sample-sensor contacts. It is concluded that small to appreciable errors can appear, which are difficult to infer or control.
Adiabatic Rearrangement of Hollow PV Towers
Directory of Open Access Journals (Sweden)
Eric A Hendricks
2010-10-01
Full Text Available Diabatic heating from deep moist convection in the hurricane eyewall produces a towering annular structure of elevated potential vorticity (PV. This structure has been referred to as a hollow PV tower. The sign reversal of the radial gradient of PV satisfies the Charney-Stern necessary condition for combined barotropic-baroclinic instability. For thin enough annular structures, small perturbations grow exponentially, extract energy from the mean flow, and lead to hollow tower breakdown, with significant vortex structural and intensity change. The three-dimensional adiabatic rearrangements of two prototypical hurricane-like hollow PV towers (one thick and one thin are examined in an idealized framework. For both hollow towers, dynamic instability causes air parcels with high PV to be mixed into the eye preferentially at lower levels, where unstable PV wave growth rates are the largest. Little or no mixing is found to occur at upper levels. The mixing at lower and middle levels is most rapid for the breakdown of the thin hollow tower, consistent with previous barotropic results. For both hollow towers, this advective rearrangement of PV affects the tropical cyclone structure and intensity in a number of ways. First, the minimum central pressure and maximum azimuthal mean velocity simultaneously decrease, consistent with previous barotropic results. Secondly, isosurfaces of absolute angular momentum preferentially shift inward at low levels, implying an adiabatic mechanism by which hurricane eyewall tilt can form. Thirdly, a PV bridge, similar to that previously found in full-physics hurricane simulations, develops as a result of mixing at the isentropic levels where unstable PV waves grow most rapidly. Finally, the balanced mass field resulting from the PV rearrangement is warmer in the eye between 900 and 700 hPa. The location of this warming is consistent with observed warm anomalies in the eye, indicating that in certain instances the hurricane
Adiabatic nanofocusing: Spectroscopy, transport and imaging investigation of the nano world
Giugni, Andrea
2014-11-01
Adiabatic compression plays a fundamental role in the realization of localized enhanced electromagnetic field hot spots, it provides the possibility to focus at nanoscale optical excitation. It differs from the well-known lightning rod effect since it is based on the lossless propagation of surface plasmon polaritons (SPPs) up to a nano-sized metal tip where the energy density is largely enhanced. Here we discuss two important applications of adiabatic compression: Raman and hot electron spectroscopy at nanometric resolution. The underlying phenomena are the conversion of SPPs into photons or hot electrons. New scanning probe spectroscopy techniques along with experimental results are discussed. We foresee that these techniques will play a key role in relating the functional and structural properties of matter at the nanoscale.
Energy Technology Data Exchange (ETDEWEB)
Torres, Diego F.; Martin Rodriguez, Jonatan [Institute of Space Sciences (IEEC-CSIC), Campus UAB, Torre C5, 2a planta, E-08193 Barcelona (Spain); Cillis, Analia N. [Instituto de Astronomia y Fisica del Espacio, Casilla de Correo 67-Suc. 28 (C1428ZAA), Buenos Aires (Argentina)
2013-01-20
We present a time-dependent spectral model of the nebula 3C 58 and compare it with available data. The model is for a leptonic nebula in which particles are subject to synchrotron, inverse Compton, self-synchrotron Compton, adiabatic, and bremsstrahlung processes. We find that 3C 58 is compatible with being a particle-dominated nebula, with a magnetic field of 35 {mu}G. A broken power-law injection fits well the multi-frequency data, with a break energy at about 40 GeV. We find that 3C 58 is not expected to appear in VERITAS or MAGIC II, unless the local IR background is a factor of {approx}20 off Galactic models' averages. For cases in which the cosmic microwave background dominates the inverse Compton contribution, we find that 3C 58 will not be visible either for the Cherenkov Telescope Array.
Energy Technology Data Exchange (ETDEWEB)
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.
Klinkusch, Stefan; Tremblay, Jean Christophe
2016-05-01
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.
Kostov, Konstantin S.; Moffat, Keith
2011-01-01
The initial output of a time-resolved macromolecular crystallography experiment is a time-dependent series of difference electron density maps that displays the time-dependent changes in underlying structure as a reaction progresses. The goal is to interpret such data in terms of a small number of crystallographically refinable, time-independent structures, each associated with a reaction intermediate; to establish the pathways and rate coefficients by which these intermediates interconvert; and thereby to elucidate a chemical kinetic mechanism. One strategy toward achieving this goal is to use cluster analysis, a statistical method that groups objects based on their similarity. If the difference electron density at a particular voxel in the time-dependent difference electron density (TDED) maps is sensitive to the presence of one and only one intermediate, then its temporal evolution will exactly parallel the concentration profile of that intermediate with time. The rationale is therefore to cluster voxels with respect to the shapes of their TDEDs, so that each group or cluster of voxels corresponds to one structural intermediate. Clusters of voxels whose TDEDs reflect the presence of two or more specific intermediates can also be identified. From such groupings one can then infer the number of intermediates, obtain their time-independent difference density characteristics, and refine the structure of each intermediate. We review the principles of cluster analysis and clustering algorithms in a crystallographic context, and describe the application of the method to simulated and experimental time-resolved crystallographic data for the photocycle of photoactive yellow protein. PMID:21244840
Mending the broken PT-regime via an explicit time-dependent Dyson map
Fring, Andreas; Frith, Thomas
2017-08-01
We demonstrate that non-Hermitian Hamiltonian systems with spontaneously broken PT-symmetry and partially complex eigenvalue spectrum can be made meaningful in a quantum mechanical sense when introducing some explicit time-dependence into their parameters. Exploiting the fact that explicitly time-dependent non-Hermitian Hamiltonians are unobservable and not identical to the energy operators in such a scenario, we show that their corresponding non-Hermitian energy operators develop a different type of PT-symmetry from the Hamiltonians that ensures the reality of their energy spectra. For this purpose we analytically solve the fully time-dependent Dyson equation with all quantities involved being explicitly time-dependent giving rise to a time-dependent metric. The key auxiliary equation to be solved for the two level atomic system considered here is the nonlinear Ermakov-Pinney equation with time-dependent coefficients.
Separation of Variables and Exactly Soluble Time-Dependent Potentials in Quantum Mechanics
Efthimiou, Costas John; Spector, Donald
1993-01-01
We use separation of variables as a tool to identify and to analyze exactly soluble time-dependent quantum mechanical potentials. By considering the most general possible time-dependent re-definition of the spatial coordinate, as well as general transformations on the wavefunctions, we show that separation of variables applies and exact solubility occurs only in a very restricted class of time-dependent models. We consider the formal structure underlying our findings, and the relationship bet...
Numerical modelling of softwood time-dependent behaviour based on microstructure
DEFF Research Database (Denmark)
Engelund, Emil Tang
2010-01-01
by the basic physical mechanism behind the time-dependent behaviour. The mechanism causing time-dependency is thought to be sliding of the microfibrils past each other as a result breaking and re-bonding of hydrogen bonds. This can be incorporated in a numerical model by only allowing time-dependency in shear...... be predicted with the described method of modelling. This is seen by simulating experimental results for both single fibres and tissues in creep and relaxation experiments....
Role of adiabaticity in controlling alkali-metal fine-structure mixing induced by rare gases
Eshel, Ben; Cardoza, Joseph A.; Weeks, David E.; Perram, Glen P.
2017-04-01
The collision cross sections for alkali-metal-rare-gas spin orbit mixing between the n2P3 /2→n2P1 /2 levels trend strongly with the Massey parameter, or adiabaticity of the collisions. The strength of the interaction, as characterized by the C6 dispersion coefficient, is a secondary influence on the rates. An analytic expression for the probability of energy transfer in alkali-metal-rare-gas collisions is derived using time-dependent perturbation theory. The model agrees well with a broad literature survey of the observed temperature-dependent cross sections. A simple interaction potential successfully organizes the alkali-metal-rare-gas database. The rates become very large for high-lying states, as the collisions are quite sudden and the radius of the valence electron is large. In contrast, the highly adiabatic cesium 62P mixing rates are six to eight orders of magnitude smaller. The mixing rate for the Rb-He diode pumped alkali laser system varies from 0.20 -1.53 ×10-11cm 3/at .s for T =279 -893 K .
Dissipation in adiabatic quantum computers: lessons from an exactly solvable model
Keck, Maximilian; Montangero, Simone; Santoro, Giuseppe E.; Fazio, Rosario; Rossini, Davide
2017-11-01
We introduce and study the adiabatic dynamics of free-fermion models subject to a local Lindblad bath and in the presence of a time-dependent Hamiltonian. The merit of these models is that they can be solved exactly, and will help us to study the interplay between nonadiabatic transitions and dissipation in many-body quantum systems. After the adiabatic evolution, we evaluate the excess energy (the average value of the Hamiltonian) as a measure of the deviation from reaching the final target ground state. We compute the excess energy in a variety of different situations, where the nature of the bath and the Hamiltonian is modified. We find robust evidence of the fact that an optimal working time for the quantum annealing protocol emerges as a result of the competition between the nonadiabatic effects and the dissipative processes. We compare these results with the matrix-product-operator simulations of an Ising system and show that the phenomenology we found also applies for this more realistic case.
Intrinsic geometry of quantum adiabatic evolution and quantum phase transitions
Rezakhani, A. T.; Abasto, D. F.; Lidar, D. A.; Zanardi, P.
2010-07-01
We elucidate the geometry of quantum adiabatic evolution. By minimizing the deviation from adiabaticity, we find a Riemannian metric tensor underlying adiabatic evolution. Equipped with this tensor, we identify a unified geometric description of quantum adiabatic evolution and quantum phase transitions that generalizes previous treatments to allow for degeneracy. The same structure is relevant for applications in quantum information processing, including adiabatic and holonomic quantum computing, where geodesics over the manifold of control parameters correspond to paths which minimize errors. We illustrate this geometric structure with examples, for which we explicitly find adiabatic geodesics. By solving the geodesic equations in the vicinity of a quantum critical point, we identify universal characteristics of optimal adiabatic passage through a quantum phase transition. In particular, we show that in the vicinity of a critical point describing a second-order quantum phase transition, the geodesic exhibits power-law scaling with an exponent given by twice the inverse of the product of the spatial and scaling dimensions.
Adiabatically deformed ensemble: Engineering nonthermal states of matter
Kennes, D. M.
2017-07-01
We propose a route towards engineering nonthermal states of matter, which show largely unexplored physics. The main idea relies on the adiabatic passage of a thermal ensemble under slow variations of the system Hamiltonian. If the temperature of the initial thermal ensemble is either zero or infinite, the ensemble after the passage is a simple thermal one with the same vanishing or infinite temperature. However, for any finite nonzero temperature, intriguing nonthermal ensembles can be achieved. We exemplify this in (a) a single oscillator, (b) a dimerized interacting one-dimensional chain of spinless fermions, (c) a BCS-type superconductor, and (d) the topological Kitaev chain. We solve these models with a combination of methods: either exactly, numerically using the density matrix renormalization group, or within an approximate functional renormalization group scheme. The designed states show strongly nonthermal behavior in each of the considered models. For example, for the chain of spinless fermions we exemplify how long-ranged nonthermal power-law correlations can be stabilized, and for the Kitaev chain we elucidate how the nonthermal ensemble can largely alter the transition temperature separating topological and trivial phases.
Munteshari, Obaidallah; Lau, Jonathan; Krishnan, Atindra; Dunn, Bruce; Pilon, Laurent
2018-01-01
Heat generation in electric double layer capacitors (EDLCs) may lead to temperature rise and reduce their lifetime and performance. This study aims to measure the time-dependent heat generation rate in individual carbon electrode of EDLCs under various charging conditions. First, the design, fabrication, and validation of an isothermal calorimeter are presented. The calorimeter consisted of two thermoelectric heat flux sensors connected to a data acquisition system, two identical and cold plates fed with a circulating coolant, and an electrochemical test section connected to a potentiostat/galvanostat system. The EDLC cells consisted of two identical activated carbon electrodes and a separator immersed in an electrolyte. Measurements were performed on three cells with different electrolytes under galvanostatic cycling for different current density and polarity. The measured time-averaged irreversible heat generation rate was in excellent agreement with predictions for Joule heating. The reversible heat generation rate in the positive electrode was exothermic during charging and endothermic during discharging. By contrast, the negative electrode featured both exothermic and endothermic heat generation during both charging and discharging. The results of this study can be used to validate existing thermal models, to develop thermal management strategies, and to gain insight into physicochemical phenomena taking place during operation.
Bourgeade, Antoine; Duchateau, Guillaume
2012-05-01
When an intense and short laser pulse propagates in a dielectric material, significant production of conduction electrons through multiphoton absorption (MPA) may occur. In addition to the laser intensity, the MPA process depends mainly on the laser frequency spectrum which may evolve significantly during the course of laser propagation in the material. Simple models for MPA accounting for possible time-dependent evolution of the laser frequency spectrum (as harmonic generation, chirping or broadening) are addressed. The first model is based on Bloch-Volkov states whereas the second approach relies on the density matrix formalism which has been adapted for the present study. Both models are well adapted for their introduction in a propagation code and are shown to correctly account for the MPA process whatever the characteristics of the laser frequency spectrum. The reliability of these approaches has been studied in two cases of practical interest. First, in the case where a second harmonic is present within the fundamental pulse, calculations show that the ionization rate may be significantly enhanced. Second, in the case of a chirped pulse, models are shown to correctly account for possible change in the multiphoton order during the course of interaction.
Threshold-crossing statistics in diffusion with a time-dependent control parameter
Balakrishnan, V.
2006-11-01
We study two important aspects of the diffusion of a free particle in the presence of a time- dependent control parameter. The latter is represented by a friction coefficient that is a given function of time. We solve the stochastic Liouville equation (the Fokker-Planck equation) for the probability density of the particle in phase space, i. e., in both position and velocity. The exact solution is then used to analyze the behavior of (i) the variance in the position, a global charac- terizer of the system; and (ii) the mean rate of crossings of an arbitrary threshold in the position, a local characterizer. The former is the more conventional descriptor of diffusive processes, but the latter provides valuable complementary information on the dynamical behavior. Depending on the long-time behavior of the friction coefficient, the asymptotic behaviors of both these char- acterizers vary, and exhibit several cross-overs. This helps elucidate the nature of the interplay between the destabilizing effects of the noise and the stabilizing tendency of the damping, as the latter undergoes a controlled variation in time.
Finite-temperature time-dependent variation with multiple Davydov states
Wang, Lu; Fujihashi, Yuta; Chen, Lipeng; Zhao, Yang
2017-03-01
The Dirac-Frenkel time-dependent variational approach with Davydov Ansätze is a sophisticated, yet efficient technique to obtain an accurate solution to many-body Schrödinger equations for energy and charge transfer dynamics in molecular aggregates and light-harvesting complexes. We extend this variational approach to finite temperature dynamics of the spin-boson model by adopting a Monte Carlo importance sampling method. In order to demonstrate the applicability of this approach, we compare calculated real-time quantum dynamics of the spin-boson model with that from numerically exact iterative quasiadiabatic propagator path integral (QUAPI) technique. The comparison shows that our variational approach with the single Davydov Ansätze is in excellent agreement with the QUAPI method at high temperatures, while the two differ at low temperatures. Accuracy in dynamics calculations employing a multitude of Davydov trial states is found to improve substantially over the single Davydov Ansatz, especially at low temperatures. At a moderate computational cost, our variational approach with the multiple Davydov Ansatz is shown to provide accurate spin-boson dynamics over a wide range of temperatures and bath spectral densities.
Constraints on the Adiabatic Temperature Change in Magnetocaloric Materials
DEFF Research Database (Denmark)
Nielsen, Kaspar Kirstein; Bahl, Christian Robert Haffenden; Smith, Anders
2010-01-01
The thermodynamics of the magnetocaloric effect implies constraints on the allowed variation in the adiabatic temperature change for a magnetocaloric material. An inequality for the derivative of the adiabatic temperature change with respect to temperature is derived for both first- and second......-order materials. For materials with a continuous adiabatic temperature change as a function of temperature, this inequality is shown to hold for all temperatures. However, discontinuous materials may violate the inequality. We compare our results with measured results in the literature and discuss...
Approximability of optimization problems through adiabatic quantum computation
Cruz-Santos, William
2014-01-01
The adiabatic quantum computation (AQC) is based on the adiabatic theorem to approximate solutions of the Schrödinger equation. The design of an AQC algorithm involves the construction of a Hamiltonian that describes the behavior of the quantum system. This Hamiltonian is expressed as a linear interpolation of an initial Hamiltonian whose ground state is easy to compute, and a final Hamiltonian whose ground state corresponds to the solution of a given combinatorial optimization problem. The adiabatic theorem asserts that if the time evolution of a quantum system described by a Hamiltonian is l
Observation of 1-D time dependent non-propagating laser plasma structures using fluid and PIC codes
Verma, Deepa; Bera, Ratan Kumar; Kumar, Atul; Patel, Bhavesh; Das, Amita
2017-12-01
The manuscript reports the observation of time dependent localized and non-propagating structures in the coupled laser plasma system through 1-D fluid and Particle-In-Cell (PIC) simulations. It is reported that such structures form spontaneously as a result of collision amongst certain exact solitonic solutions. They are seen to survive as coherent entities for a long time up to several hundreds of plasma periods. Furthermore, it is shown that such time dependence can also be artificially recreated by significantly disturbing the delicate balance between the radiation and the density fields required for the exact non-propagating solution obtained by Esirkepov et al., JETP 68(1), 36-41 (1998). The ensuing time evolution is an interesting interplay between kinetic and field energies of the system. The electrostatic plasma oscillations are coupled with oscillations in the electromagnetic field. The inhomogeneity of the background and the relativistic nature, however, invariably produces large amplitude density perturbations leading to its wave breaking. In the fluid simulations, the signature of wave breaking can be discerned by a drop in the total energy which evidently gets lost to the grid. The PIC simulations are observed to closely follow the fluid simulations till the point of wave breaking. However, the total energy in the case of PIC simulations is seen to remain conserved throughout the simulations. At the wave breaking, the particles are observed to acquire thermal kinetic energy in the case of PIC. Interestingly, even after wave breaking, compact coherent structures with trapped radiation inside high-density peaks continue to exist both in PIC and fluid simulations. Although the time evolution does not exactly match in the two simulations as it does prior to the process of wave breaking, the time-dependent features exhibited by the remnant structures are characteristically similar.
DEFF Research Database (Denmark)
Sørensen, Nina Buus; Christiansen, Anders Tolstrup; Kjær, Troels Wesenberg
2017-01-01
PURPOSE: The time-dependent effect of anesthetics on the retinal function is debated. We hypothesize that in anesthetized animals there is a time-dependent decline that requires optimized multifocal electroretinogram (mfERG) recording procedures. METHODS: Conventional and four-frame global-flash mf...
Goker, Ali
2011-06-01
A combination of ab initio and many-body calculations is utilized to determine the effects of the bonding in Au electrodes on the time dependent current through a quantum dot suddenly shifted into the Kondo regime by a gate voltage. For an asymmetrically coupled system the instantaneous conductance exhibits fluctuations. The frequencies of the fluctuations turn out to be proportional to the energetic separation between the dominating peaks in the density of states and the Fermi level. The chemical bonding in the electrodes, thus, drastically alters the transient current, which can be accessed by ultrafast pump-probe techniques. © 2011 Elsevier B.V. All rights reserved.
Adiabatic quantum algorithm for search engine ranking.
Garnerone, Silvano; Zanardi, Paolo; Lidar, Daniel A
2012-06-08
We propose an adiabatic quantum algorithm for generating a quantum pure state encoding of the PageRank vector, the most widely used tool in ranking the relative importance of internet pages. We present extensive numerical simulations which provide evidence that this algorithm can prepare the quantum PageRank state in a time which, on average, scales polylogarithmically in the number of web pages. We argue that the main topological feature of the underlying web graph allowing for such a scaling is the out-degree distribution. The top-ranked log(n) entries of the quantum PageRank state can then be estimated with a polynomial quantum speed-up. Moreover, the quantum PageRank state can be used in "q-sampling" protocols for testing properties of distributions, which require exponentially fewer measurements than all classical schemes designed for the same task. This can be used to decide whether to run a classical update of the PageRank.
Adiabatic Quantum Computation with Neutral Atoms
Biedermann, Grant
2013-03-01
We are implementing a new platform for adiabatic quantum computation (AQC)[2] based on trapped neutral atoms whose coupling is mediated by the dipole-dipole interactions of Rydberg states. Ground state cesium atoms are dressed by laser fields in a manner conditional on the Rydberg blockade mechanism,[3,4] thereby providing the requisite entangling interactions. As a benchmark we study a Quadratic Unconstrained Binary Optimization (QUBO) problem whose solution is found in the ground state spin configuration of an Ising-like model. In collaboration with Lambert Parazzoli, Sandia National Laboratories; Aaron Hankin, Center for Quantum Information and Control (CQuIC), University of New Mexico; James Chin-Wen Chou, Yuan-Yu Jau, Peter Schwindt, Cort Johnson, and George Burns, Sandia National Laboratories; Tyler Keating, Krittika Goyal, and Ivan Deutsch, Center for Quantum Information and Control (CQuIC), University of New Mexico; and Andrew Landahl, Sandia National Laboratories. This work was supported by the Laboratory Directed Research and Development program at Sandia National Laboratories
On the persistence of adiabatic shear bands
Boakye-Yiadom, S.; Bassim, M. N.; Al-Ameeri, S.
2012-08-01
It is generally agreed that the initiation and development of adiabatic shear bands (ASBs) are manifestations of damage in metallic materials subjected to high strain rates and large strains as those due to impact in a Hopkinson Bar system. Models for evolution of these bands have been described in the literature. One question that has not received attention is how persistent these bands are and whether their presence and effect can be reversed or eliminated by using a process of thermal (heat treatment) or thermo-mechanical treatment that would relieve the material from the high strain associated with ASBs and their role as precursors to crack initiation and subsequent failure. Since ASBs are more prevalent and more defined in BCC metals including steels, a study was conducted to investigate the best conditions of generating ASBs in a heat treatable steel, followed by determining the best conditions for heat treatment of specimens already damaged by the presence of ASBs in order to relieve the strains due to ASBs and restore the material to an apparent microstructure without the "scars" due to the previous presence of ASBs. It was found that heat treatment achieves the curing from ASBs. This presentation documents the process undertaken to achieve this objective.
On the persistence of adiabatic shear bands
Directory of Open Access Journals (Sweden)
Bassim M.N.
2012-08-01
Full Text Available It is generally agreed that the initiation and development of adiabatic shear bands (ASBs are manifestations of damage in metallic materials subjected to high strain rates and large strains as those due to impact in a Hopkinson Bar system. Models for evolution of these bands have been described in the literature. One question that has not received attention is how persistent these bands are and whether their presence and effect can be reversed or eliminated by using a process of thermal (heat treatment or thermo-mechanical treatment that would relieve the material from the high strain associated with ASBs and their role as precursors to crack initiation and subsequent failure. Since ASBs are more prevalent and more defined in BCC metals including steels, a study was conducted to investigate the best conditions of generating ASBs in a heat treatable steel, followed by determining the best conditions for heat treatment of specimens already damaged by the presence of ASBs in order to relieve the strains due to ASBs and restore the material to an apparent microstructure without the “scars” due to the previous presence of ASBs. It was found that heat treatment achieves the curing from ASBs. This presentation documents the process undertaken to achieve this objective.
Adiabatic Quantum Algorithm for Search Engine Ranking
Garnerone, Silvano; Zanardi, Paolo; Lidar, Daniel A.
2012-06-01
We propose an adiabatic quantum algorithm for generating a quantum pure state encoding of the PageRank vector, the most widely used tool in ranking the relative importance of internet pages. We present extensive numerical simulations which provide evidence that this algorithm can prepare the quantum PageRank state in a time which, on average, scales polylogarithmically in the number of web pages. We argue that the main topological feature of the underlying web graph allowing for such a scaling is the out-degree distribution. The top-ranked log(n) entries of the quantum PageRank state can then be estimated with a polynomial quantum speed-up. Moreover, the quantum PageRank state can be used in “q-sampling” protocols for testing properties of distributions, which require exponentially fewer measurements than all classical schemes designed for the same task. This can be used to decide whether to run a classical update of the PageRank.
Motruk, Johannes; Pollmann, Frank
2017-10-01
We investigate the fate of hardcore bosons in a Harper-Hofstadter model which was experimentally realized by Aidelsburger et al. [Nat. Phys. 11, 162 (2015), 10.1038/nphys3171] at half-filling of the lowest band. We discuss the stability of an emergent fractional Chern insulator (FCI) state in a finite region of the phase diagram that is separated from a superfluid state by a first-order transition when tuning the band topology following the protocol used in the experiment. Since crossing a first-order transition is unfavorable for adiabatically preparing the FCI state, we extend the model to stabilize a featureless insulating state. The transition between this phase and the topological state proves to be continuous, providing a path in parameter space along which an FCI state could be adiabatically prepared. To further corroborate this statement, we perform time-dependent DMRG calculations which demonstrate that the FCI state may indeed be reached by adiabatically tuning a simple product state.
Spatial non-adiabatic passage using geometric phases
Energy Technology Data Exchange (ETDEWEB)
Benseny, Albert; Busch, Thomas [Okinawa Institute of Science and Technology Graduate University, Quantum Systems Unit, Okinawa (Japan); Kiely, Anthony; Ruschhaupt, Andreas [University College Cork, Department of Physics, Cork (Ireland); Zhang, Yongping [Okinawa Institute of Science and Technology Graduate University, Quantum Systems Unit, Okinawa (Japan); Shanghai University, Department of Physics, Shanghai (China)
2017-12-15
Quantum technologies based on adiabatic techniques can be highly effective, but often at the cost of being very slow. Here we introduce a set of experimentally realistic, non-adiabatic protocols for spatial state preparation, which yield the same fidelity as their adiabatic counterparts, but on fast timescales. In particular, we consider a charged particle in a system of three tunnel-coupled quantum wells, where the presence of a magnetic field can induce a geometric phase during the tunnelling processes. We show that this leads to the appearance of complex tunnelling amplitudes and allows for the implementation of spatial non-adiabatic passage. We demonstrate the ability of such a system to transport a particle between two different wells and to generate a delocalised superposition between the three traps with high fidelity in short times. (orig.)
Adiabatic projection method for scattering and reactions on the lattice
Energy Technology Data Exchange (ETDEWEB)
Pine, Michelle; Lee, Dean [North Carolina State University, Department of Physics, Raleigh, NC (United States); Rupak, Gautam [Mississippi State University, Department of Physics and Astronomy and HPC2 Center for Computational Sciences, Mississippi State, MS (United States)
2013-12-15
We demonstrate and test the adiabatic projection method, a general new framework for calculating scattering and reactions on the lattice. The method is based upon calculating a low-energy effective theory for clusters which becomes exact in the limit of large Euclidean projection time. As a detailed example we calculate the adiabatic two-body Hamiltonian for elastic fermion-dimer scattering in lattice effective field theory. Our calculation corresponds to neutron-deuteron scattering in the spin-quartet channel at leading order in pionless effective field theory. We show that the spectrum of the adiabatic Hamiltonian reproduces the spectrum of the original Hamiltonian below the inelastic threshold to arbitrary accuracy. We also show that the calculated s -wave phase shift reproduces the known exact result in the continuum and infinite-volume limits. When extended to more than one scattering channel, the adiabatic projection method can be used to calculate inelastic reactions on the lattice in future work. (orig.)
Adiabaticity and diabaticity in strong-field ionization
Karamatskou, Antonia; Santra, Robin
2013-01-01
If the photon energy is much less than the electron binding energy, ionization of an atom by a strong optical field is often described in terms of electron tunneling through the potential barrier resulting from the superposition of the atomic potential and the potential associated with the instantaneous electric component of the optical field. In the strict tunneling regime, the electron response to the optical field is said to be adiabatic, and nonadiabatic effects are assumed to be negligible. Here, we investigate to what degree this terminology is consistent with a language based on the so-called adiabatic representation. This representation is commonly used in various fields of physics. For electronically bound states, the adiabatic representation yields discrete potential energy curves that are connected by nonadiabatic transitions. When applying the adiabatic representation to optical strong-field ionization, a conceptual challenge is that the eigenstates of the instantaneous Hamiltonian form a continuu...
Low-power adiabatic 9T static random access memory
Directory of Open Access Journals (Sweden)
Yasuhiro Takahashi
2014-06-01
Full Text Available In this paper, the authors propose a novel static random access memory (SRAM that employs the adiabatic logic principle. To reduce energy dissipation, the proposed adiabatic SRAM is driven by two trapezoidal-wave pulses. The cell structure of the proposed SRAM has two high-value resistors based on a p-type metal-oxide semiconductor transistor, a cross-coupled n-type metal-oxide semiconductor (NMOS pair and an NMOS switch to reduce the short-circuit current. The inclusion of a transmission-gate controlled by a write word line signal allows the proposed circuit to operate as an adiabatic SRAM during data writing. Simulation results show that the energy dissipation of the proposed SRAM is lower than that of a conventional adiabatic SRAM.
Adiabatic Cooling for Rovibrational Spectroscopy of Molecular Ions
DEFF Research Database (Denmark)
Fisher, Karin
2017-01-01
The field of cold molecular ions is a fast growing one, with applications in high resolution spectroscopy and metrology, the search for time variations of fundamental constants, cold chemistry and collisions, and quantum information processing, to name a few. The study of single molecular ions...... proposes to adiabatically relax the trapping potential, called adiabatic cooling, when performing rovibrational excitations of the molecular ion to reduce the energy spacing of the harmonic motional levels, thus increasing the likelihood of a motional transition. The work presented in this thesis covers...... the implementation of adiabatic cooling for the application of rovibrational spectroscopy on single molecular ions. This entailed constructing and testing a new DC supply capable of employing adiabatic ramps of the ion's axial frequency on the 100's of us timescale. The DC supply went through several iterations...
Adiabatic regularization for spin-1/2 fields
Landete, Aitor; Navarro-Salas, José; Torrentí, Francisco
2013-09-01
We extend the adiabatic regularization method to spin-1/2 fields. The ansatz for the adiabatic expansion for fermionic modes differs significantly from the WKB-type template that works for scalar modes. We give explicit expressions for the first adiabatic orders and analyze particle creation in de Sitter spacetime. As for scalar fields, the adiabatic method can be distinguished by its capability to overcome the UV divergences of the particle number operator. We also test the consistency of the extended method by working out the conformal and axial anomalies for a Dirac field in a Friedmann-Lemaître-Robertson-Walker spacetime, in exact agreement with those obtained from other renormalization prescriptions. We finally show its power by computing the renormalized stress-energy tensor for Dirac fermions in de Sitter space.
Adiabatic Interactions of Manakov Solitons -- Effects of Cross-modulation
Gerdjikov, V. S.; Todorov, M. D.; Kyuldjiev, A. V.
2016-01-01
We investigate the asymptotic behavior of the Manakov soliton trains perturbed by cross-modulation in the adiabatic approximation. The multisoliton interactions in the adiabatic approximation are modeled by a generalized Complex Toda chain (GCTC). The cross-modulation requires special treating for the evolution of the polarization vectors of the solitons. The numerical predictions of the Manakov system are compared with the perturbed GCTC. For certain set of initial parameters GCTC describes ...
Quadratic fermionic interactions yield effective Hamiltonians for adiabatic quantum computing
O'Hara, Michael J.; O'Leary, Dianne P.
2008-01-01
Polynomially-large ground-state energy gaps are rare in many-body quantum systems, but useful for adiabatic quantum computing. We show analytically that the gap is generically polynomially-large for quadratic fermionic Hamiltonians. We then prove that adiabatic quantum computing can realize the ground states of Hamiltonians with certain random interactions, as well as the ground states of one, two, and three-dimensional fermionic interaction lattices, in polynomial time. Finally, we use the J...
Hybrid adiabatic potentials in the QCD string model
Kalashnikova, Yu. S.; Kuzmenko, D. S.
2002-01-01
The short- and intermediate-distance behaviour of the hybrid adiabatic potentials is calculated in the framework of the QCD string model. The calculations are performed with the inclusion of Coulomb force. Spin-dependent force and the so-called string correction term are treated as perturbation at the leading potential-type regime. Reasonably good agreement with lattice measurements takes place for adiabatic curves excited with magnetic components of field strength correlators.
Dynamical control of matter-wave splitting using time-dependent optical lattices
DEFF Research Database (Denmark)
Park, Sung Jong; Andersen, Henrik Kjær; Mai, Sune
2012-01-01
We report on measurements of splitting Bose-Einstein condensates (BEC) by using a time-dependent optical lattice potential. First, we demonstrate the division of a BEC into a set of equally populated components by means of time-dependent control of Landau-Zener tunneling in a vertical lattice...... potential. Next, we apply time-dependent optical Bragg mirrors to a BEC oscillating in a harmonic trap. We demonstrate high-order Bragg reflection of the condensate due to multiphoton Raman transitions, where the depth of the optical lattice potential allows for a choice of the order of the transition...
Modelling time-dependent mechanical behaviour of softwood using deformation kinetics
DEFF Research Database (Denmark)
Engelund, Emil Tang; Svensson, Staffan
2010-01-01
The time-dependent mechanical behaviour (TDMB) of softwood is relevant, e.g., when wood is used as building material where the mechanical properties must be predicted for decades ahead. The established mathematical models should be able to predict the time-dependent behaviour. However, these models...... are not always based on the actual physical processes causing time-dependent behaviour and the physical interpretation of their input parameters is difficult. The present study describes the TDMB of a softwood tissue and its individual tracheids. A model is constructed with a local coordinate system that follows...
Characterization and modeling time-dependent behavior in PZT fibers and active fiber composites
Dridi, Mohamed A.; Atitallah, Hassene B.; Ounaies, Zoubeida; Muliana, Anastasia
2015-04-01
Active fiber composites (AFC) are comprised of lead zirconate titanate (PZT) fibers embedded in a polymer. This paper presents an experimental characterization of the PZT fibers and a constitutive model focused on their time-dependent, nonlinear response. The experiments herein focus on characterizing time dependence of various properties by conducting creep, relaxation, mechanical and electric field-cyclic loading at different frequencies. The constitutive model is a time-dependent polarization model that predicts nonlinear polarization and electro-mechanical strain responses of the fibers. The model of PZT fibers is used in the FEM simulation of AFCs and results of the model are compared to experiments for validation.
On the dynamics of a time-dependent mesoscopic LC circuit with a negative inductance
Pedrosa, I. A.; Nogueira, E.; Guedes, I.
2016-05-01
We discuss the problem of a mesoscopic LC circuit with a negative inductance ruled by a time-dependent Hermitian Hamiltonian. Classically, we find unusual expressions for the Faraday’s law and for the inductance of a solenoid. Quantum mechanically, we solve exactly the time-dependent Schrödinger equation through the Lewis and Riesenfeld invariant operator method and construct Gaussian wave packet solutions for this time-dependent LC circuit. We also evaluate the expectation values of the charge and the magnetic flux in these Gaussian states, their quantum fluctuations and the corresponding uncertainty product.
Cortez, Jerónimo; Mena Marugán, Guillermo A.; Olmedo, Javier; Velhinho, José M.
2012-11-01
We consider the quantization of scalar fields in spacetimes such that, by means of a suitable scaling of the field by a time dependent function, the field equation can be regarded as that of a field with a time dependent mass propagating in an auxiliary ultrastatic static background. For Klein-Gordon fields, it is well known that there exist an infinite number of nonequivalent Fock representations of the canonical commutation relations and, therefore, of inequivalent quantum theories. A context in which this kind of ambiguities arises and prevents the derivation of robust results is, e.g., in the quantum analysis of cosmological perturbations. In these situations, typically, a suitable scaling of the field by a time dependent function leads to a description in an auxiliary static background, though the nonstationarity still shows up in a time dependent mass. For such a field description, and assuming the compactness of the spatial sections, we recently proved in three or less spatial dimensions that the criteria of a natural implementation of the spatial symmetries and of a unitary time evolution are able to select a unique class of unitarily equivalent vacua, and hence of Fock representations. In this work, we succeed to extend our uniqueness result to the consideration of all possible field descriptions that can be reached by a time dependent canonical transformation which, in particular, involves a scaling of the field by a function of time. These kinds of canonical transformations modify the dynamics of the system and introduce a further ambiguity in its quantum description, exceeding the choice of a Fock representation. Remarkably, for any compact spatial manifold in less than four dimensions, we show that our criteria eliminate any possible nontrivial scaling of the field other than that leading to the description in an auxiliary static background. Besides, we show that either no time dependent redefinition of the field momentum is allowed or, if this may
Fujihashi, Yuta; Wang, Lu; Zhao, Yang
2017-12-01
Recent advances in quantum optics allow for exploration of boson dynamics in dissipative many-body systems. However, the traditional descriptions of quantum dissipation using reduced density matrices are unable to capture explicit information of bath dynamics. In this work, efficient evaluation of boson dynamics is demonstrated by combining the multiple Davydov Ansatz with finite-temperature time-dependent variation, going beyond what state-of-the-art density matrix approaches are capable to offer for coupled electron-boson systems. To this end, applications are made to excitation energy transfer in photosynthetic systems, singlet fission in organic thin films, and circuit quantum electrodynamics in superconducting devices. Thanks to the multiple Davydov Ansatz, our analysis of boson dynamics leads to clear revelation of boson modes strongly coupled to electronic states, as well as in-depth description of polaron creation and destruction in the presence of thermal fluctuations.
Albert, Julian; Hader, Kilian; Engel, Volker
2017-12-28
It is commonly assumed that the time-dependent electron flux calculated within the Born-Oppenheimer (BO) approximation vanishes. This is not necessarily true if the flux is directly determined from the continuity equation obeyed by the electron density. This finding is illustrated for a one-dimensional model of coupled electronic-nuclear dynamics. There, the BO flux is in perfect agreement with the one calculated from a solution of the time-dependent Schrödinger equation for the coupled motion. A reflection principle is derived where the nuclear BO flux is mapped onto the electronic flux.
Brune, Sebastian; Düsterhus, André; Pohlmann, Holger; Müller, Wolfgang A.; Baehr, Johanna
2017-11-01
We analyze the time dependency of decadal hindcast skill in the North Atlantic subpolar gyre within the time period 1961-2013. We compare anomaly correlation coefficients and temporal interquartile ranges of total upper ocean heat content and sea surface temperature for three differently initialized sets of hindcast simulations with the global coupled model MPI-ESM. All initializations use weakly coupled assimilation with the same full value nudging in the atmospheric component and different assimilation techniques for oceanic temperature and salinity: (1) ensemble Kalman filter assimilating EN4 observations and HadISST data, (2) nudging of anomalies to ORAS4 reanalysis, (3) nudging of full values to ORAS4 reanalysis. We find that hindcast skill depends strongly on the evaluation time period, with higher hindcast skill during strong multiyear trends, especially during the warming in the 1990s and lower hindcast skill in the absence of such trends. Differences between the prediction systems are more pronounced when investigating any 20-year subperiod within the entire hindcast period. In the ensemble Kalman filter initialized hindcasts, we find significant correlation skill for up to 5-8 lead years, albeit along with an overestimation of the temporal interquartile range. In the hindcasts initialized by anomaly nudging, significant correlation skill for lead years greater than two is only found in the 1980s and 1990s. In the hindcasts initialized by full value nudging, correlation skill is consistently lower than in the hindcasts initialized by anomaly nudging in the first lead years with re-emerging skill thereafter. The Atlantic meridional overturning circulation reacts on the density changes introduced by oceanic nudging, this limits the predictability in the subpolar gyre in the first lead years. Overall, we find that a model-consistent assimilation technique can improve hindcast skill. Further, the evaluation of 20 year subperiods within the full hindcast period
A time-dependent degeneration manner of condyle in rat CFA-induced inflamed TMJ.
Xu, Liqin; Guo, Huilin; Li, Cheng; Xu, Jie; Fang, Wei; Long, Xing
2016-01-01
Temporomandibular joint (TMJ) inflammation is a potential risk factor of osteoarthritis (OA) but the detailed degenerative changes in the inflamed TMJ remain unclear. In this study, we evaluated the changes of condylar cartilage and subchondral bone in rat inflamed TMJ induced by Freund's complete adjuvant (CFA). Articular cavity was injected with CFA and the TMJ samples were collected 1, 2, 3, and 4-week post-injection. Hematoxylin & Eosin (H&E) staining, toluidine blue (TB) staining, Safranin O (S.O) staining, Masson trichrome staining and micro-CT were used to assess TMJ degeneration during inflammation. Osteoclast and osteoblast activities were analyzed by tartrate-resistant acid phosphatase (TRAP) staining and osteocalcin (OCN) immunohistochemistry staining respectively. The expression of receptor activator of NF-kB ligand (RANKL) and osteoprotegerin (OPG) in condylar cartilage and subchondral bone was also evaluated through immunohistochemistry and RANKL/OPG ratio was evaluated. Reduced cartilage thickness, decreased number of chondrocytes, and down-regulated proteoglycan expression were observed in the condylar cartilage in the inflamed TMJ. Enhanced osteoclast activity, and expanded bone marrow cavity were reached the peak in the 2-week after CFA-injection. Meanwhile the RANKL/OPG ratio in the cartilage and subchondral bone also increased in the 2-week CFA-injection. Immature, unmineralized new bones with irregular trabecular bone structure, atypical condylar shape, up-regulated OCN expression, and decreased bone mineral density (BMD) were found in the inflamed TMJ. The time-dependent degeneration manner of TMJ cartilage and subchondral bone was found in CFA-induced arthritis rat model. The degeneration in the TMJ with inflammation might be a risk factor and should be concerned.
Umar, A. S.; Simenel, C.; Ye, W.
2017-08-01
Background: The study of deep-inelastic reactions of nuclei provides a vehicle to explore nuclear transport phenomena for a full range of equilibration dynamics. These investigations provide us the ingredients to model such phenomena and help answer important questions about the nuclear equation of state and its evolution as a function of neutron-to-proton (N /Z ) ratio. Purpose: The motivation is to examine the real-time dynamics of nuclear transport phenomena and its dependence on N /Z asymmetry from a microscopic point of view to avoid any pre-conceived assumptions about the involved processes. Method: The time-dependent Hartree-Fock (TDHF) method in full three dimensions is employed to calculate deep-inelastic reactions of 78Kr+208Pb and 92Kr+208Pb systems at 8.5 MeV/nucleon. The impact parameter and energy-loss dependence of relevant observables are calculated. In addition, the density-constrained TDHF method is used to compute excitation energies of the primary fragments. The statistical deexcitation code gemini is utilized to examine the final reaction products. Results: The kinetic energy loss and sticking times as a function of impact parameter are calculated. The final properties of the fragments (charge, mass, scattering angle, and kinetic energy) are computed. Their evolution as a function of energy loss is studied and various intra-relations are investigated. The fragment excitation energy sharing is computed. Conclusions: We find a smooth dependence of the energy loss, Eloss, on the impact parameter for both systems. However, the transfer properties for low Eloss values are very different for the two systems but become similar in the higher Eloss regime. The mean lifetime of the charge equilibration process, obtained from the final (N -Z )/A value of the fragments, is shown to be ˜0.5 zs. This value is slightly larger than (but of the same order as) the value obtained from reactions at Fermi energies.
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.
Directory of Open Access Journals (Sweden)
Te-Wen Tu
2015-01-01
Full Text Available An analytical solution for the heat transfer in hollow cylinders with time-dependent boundary condition and time-dependent heat transfer coefficient at different surfaces is developed for the first time. The methodology is an extension of the shifting function method. By dividing the Biot function into a constant plus a function and introducing two specially chosen shifting functions, the system is transformed into a partial differential equation with homogenous boundary conditions only. The transformed system is thus solved by series expansion theorem. Limiting cases of the solution are studied and numerical results are compared with those in the literature. The convergence rate of the present solution is fast and the analytical solution is simple and accurate. Also, the influence of physical parameters on the temperature distribution of a hollow cylinder along the radial direction is investigated.
General-Weighted Least-Norm Control for Redundant Manipulators under Time-Dependent Constraint
Directory of Open Access Journals (Sweden)
Pei Jiang
2015-05-01
Full Text Available Previous research dealing with constrained kinematic redundancy problems focuses on manipulators with time-independent constraints. This paper extends the general-weighted least-norm (GWLN method to manipulators with time-dependent constraints by introducing time-dependent virtual joints. In the virtual joint space, corresponding task space velocity is revised to encapsulate the effects of time-dependent parameters of constraints. This is done so that an intermediate kinematic control problem with only joint limit is obtained. Then, the inverse kinematic problem is solved in the virtual joint space. A new inverse-weighted matrix setting criterion is proposed to replace the one-step prediction that originally complicated implementation of the GWLN method. To demonstrate the efficacy of the method, simulations and experiments are carried out on a five-link welding manipulator to track the welding trajectory. Time-dependent orientation constraint and preventing joint limits is guaranteed using this method.
Branch and price for the time-dependent vehicle routing problem with time windows
DEFF Research Database (Denmark)
Dabia, Said; Dabia, Said; Van Woensel, Tom
2013-01-01
This paper presents a branch-and-price algorithm for the time-dependent vehicle routing problem with time windows (TDVRPTW). We capture road congestion by considering time-dependent travel times, i.e., depending on the departure time to a customer, a different travel time is incurred. We consider...... the variant of the TDVRPTW where the objective is to minimize total route duration and denote this variant the duration minimizing TDVRPTW (DM-TDVRPTW). Because of time dependency, vehicles' dispatch times at the depot are crucial as road congestion might be avoided. Because of its complexity, all known...... solution methods to the DM-TDVRPTW are based on (meta-)heuristics. The decomposition of an arc-based formulation leads to a setpartitioning problem as the master problem, and a time-dependent shortest path problem with resource constraints as the pricing problem. The master problem is solved by means...
Maamache, M.; Bencheikh, K.; Hachemi, H.
1999-04-01
The correct wave function for the problem of a harmonic oscillator of time-dependent mass and frequency is obtained following the same approach used in the paper of Dantas et al. [Phys. Rev. A 45, 1320 (1992)].
Dynamics of Gaussian Wigner functions derived from a time-dependent variational principle
National Research Council Canada - National Science Library
Poulsen, Jens Aage; Svensson, S. Karl-Mikael; Nyman, Gunnar
2017-01-01
By using a time-dependent variational principle formulated for Wigner phase-space functions, we obtain the optimal time-evolution for two classes of Gaussian Wigner functions, namely those of either...
Boks, N.P.; Kaper, H.J.; Norde, W.; Busscher, H.J.; Mei, van der H.C.
2008-01-01
Adhesion and desorption are simultaneous events during bacterial adhesion to surfaces. although desorption is far less studied than adhesion. Here, desorption of Staphylococcus epidermidis from substratum surfaces is demonstrated to be residence time dependent. Initial desorption rate coefficients
Yeon, Kyu-Hwang; Um, Chung-In; George, Thomas F.; Pandey, Lakshmi N.
1993-01-01
Starting with evaluations of propagator and wave function for the damped harmonic oscillator with time-dependent frequency, exact coherent states are constructed. These coherent states satisfy the properties which coherent states should generally have.
Ridley, Michael; MacKinnon, Angus; Kantorovich, Lev
2017-04-01
Working within the nonequilibrium Green's function formalism, a formula for the two-time current correlation function is derived for the case of transport through a nanojunction in response to an arbitrary time-dependent bias. The one-particle Hamiltonian and the wide-band limit approximation are assumed, enabling us to extract all necessary Green's functions and self-energies for the system, extending the analytic work presented previously [Ridley et al., Phys. Rev. B 91, 125433 (2015), 10.1103/PhysRevB.91.125433]. We show that our expression for the two-time correlation function generalizes the Büttiker theory of shot and thermal noise on the current through a nanojunction to the time-dependent bias case including the transient regime following the switch-on. Transient terms in the correlation function arise from an initial state that does not assume (as is usually done) that the system is initially uncoupled, i.e., our approach is partition free. We show that when the bias loses its time dependence, the long-time limit of the current correlation function depends on the time difference only, as in this case an ideal steady state is reached. This enables derivation of known results for the single-frequency power spectrum and for the zero-frequency limit of this power spectrum. In addition, we present a technique which facilitates fast calculations of the transient quantum noise, valid for arbitrary temperature, time, and voltage scales. We apply this formalism to a molecular wire system for both dc and ac biases, and find a signature of the traversal time for electrons crossing the wire in the time-dependent cross-lead current correlations.
Energy Technology Data Exchange (ETDEWEB)
Ibarra-Sierra, V.G.; Sandoval-Santana, J.C. [Departamento de Física, Universidad Autónoma Metropolitana Iztapalapa, Av. San Rafael Atlixco 186, Col. Vicentina, 09340 México D.F. (Mexico); Cardoso, J.L. [Área de Física Teórica y Materia Condensada, Universidad Autónoma Metropolitana Azcapotzalco, Av. San Pablo 180, Col. Reynosa-Tamaulipas, Azcapotzalco, 02200 México D.F. (Mexico); Kunold, A., E-mail: akb@correo.azc.uam.mx [Área de Física Teórica y Materia Condensada, Universidad Autónoma Metropolitana Azcapotzalco, Av. San Pablo 180, Col. Reynosa-Tamaulipas, Azcapotzalco, 02200 México D.F. (Mexico)
2015-11-15
We discuss the one-dimensional, time-dependent general quadratic Hamiltonian and the bi-dimensional charged particle in time-dependent electromagnetic fields through the Lie algebraic approach. Such method consists in finding a set of generators that form a closed Lie algebra in terms of which it is possible to express a quantum Hamiltonian and therefore the evolution operator. The evolution operator is then the starting point to obtain the propagator as well as the explicit form of the Heisenberg picture position and momentum operators. First, the set of generators forming a closed Lie algebra is identified for the general quadratic Hamiltonian. This algebra is later extended to study the Hamiltonian of a charged particle in electromagnetic fields exploiting the similarities between the terms of these two Hamiltonians. These results are applied to the solution of five different examples: the linear potential which is used to introduce the Lie algebraic method, a radio frequency ion trap, a Kanai–Caldirola-like forced harmonic oscillator, a charged particle in a time dependent magnetic field, and a charged particle in constant magnetic field and oscillating electric field. In particular we present exact analytical expressions that are fitting for the study of a rotating quadrupole field ion trap and magneto-transport in two-dimensional semiconductor heterostructures illuminated by microwave radiation. In these examples we show that this powerful method is suitable to treat quadratic Hamiltonians with time dependent coefficients quite efficiently yielding closed analytical expressions for the propagator and the Heisenberg picture position and momentum operators. -- Highlights: •We deal with the general quadratic Hamiltonian and a particle in electromagnetic fields. •The evolution operator is worked out through the Lie algebraic approach. •We also obtain the propagator and Heisenberg picture position and momentum operators. •Analytical expressions for a
Dynamic acoustics for the STAR-100. [computer algorithms for time dependent sound waves in jet
Bayliss, A.; Turkel, E.
1979-01-01
An algorithm is described to compute time dependent acoustic waves in a jet. The method differs from previous methods in that no harmonic time dependence is assumed, thus permitting the study of nonharmonic acoustical behavior. Large grids are required to resolve the acoustic waves. Since the problem is nonstiff, explicit high order schemes can be used. These have been adapted to the STAR-100 with great efficiencies and permitted the efficient solution of problems which would not be feasible on a scalar machine.
First passage time statistics of Brownian motion with purely time dependent drift and diffusion
Molini, Annalisa; Talkner, Peter; Katul, Gabriel G.; Porporato, Amilcare
2010-01-01
Systems where resource availability approaches a critical threshold are common to many engineering and scientific applications and often necessitate the estimation of first passage time statistics of a Brownian motion (Bm) driven by time-dependent drift and diffusion coefficients. Modeling such systems requires solving the associated Fokker-Planck equation subject to an absorbing barrier. Transitional probabilities are derived via the method of images, whose applicability to time dependent pr...
Decision-theoretic rough sets based on time-dependent loss function
Lang, Guangming
2015-01-01
A fundamental notion of decision-theoretic rough sets is the concept of loss functions, which provides a powerful tool of calculating a pair of thresholds for making a decision with a minimum cost. In this paper, time-dependent loss functions which are variations of the time are of interest because such functions are frequently encountered in practical situations, we present the relationship between the pair of thresholds and loss functions satisfying time-dependent uniform distributions and ...
An EOQ model with time dependent Weibull deterioration and ramp type demand ,
Directory of Open Access Journals (Sweden)
Chaitanya Kumar Tripathy
2011-04-01
Full Text Available This paper presents an order level inventory system with time dependent Weibull deterioration and ramp type demand rate where production and demand are time dependent. The proposed model of this paper considers economic order quantity under two different cases. The implementation of the proposed model is illustrated using some numerical examples. Sensitivity analysis is performed to show the effect of changes in the parameters on the optimum solution.
Energy Technology Data Exchange (ETDEWEB)
Tong Xiaomin [Cold Trapped Ions Project, ICORP, Japan Science and Technology Corporation (JST), Axis 3F, 1-40-2 Fuda Chofu, Tokyo 182-0024 (Japan)]. E-mail: tong@hci.jst.go.jp; Kato, Daiji; Watanabe, Tsutomu [Cold Trapped Ions Project, ICORP, Japan Science and Technology Corporation (JST), Axis 3F, 1-40-2 Fuda Chofu, Tokyo 182-0024 (Japan); Ohtani, Shunsuke [Cold Trapped Ions Project, ICORP, Japan Science and Technology Corporation (JST), Axis 3F, 1-40-2 Fuda Chofu, Tokyo 182-0024 (Japan); University of Electro-Communication, Chofu, Tokyo 182-0021 (Japan)
2000-12-28
We have studied the charge capture and impact excitation processes in H{sup +} on He{sup +} collisions over a wide range of collision energies by solving the time-dependent Schroedinger equation with the classical trajectory approximation for the projectile. The time-dependent Schroedinger equation is solved by the split-operator method with a generalized pseudospectral (non-uniform grid) method in the energy representation. The calculated charge capture cross sections are in good agreement with the available experimental measurements. Our calculated charge capture and impact excitation cross sections are also in reasonable agreement with various close-coupling calculations. Combined with time-dependent density functional theory, our Schroedinger equation method (time propagation) holds significant promise for studying many-electron processes in atom-ion collisions. (author)
Response of quasi-adiabatic ions to magnetotail reconfigurations
Delcourt, D.; Malova, H. V.; Zelenyi, L. M.
2016-12-01
Particles traveling in sharp field reversals like in the Earth's magnetotail may not conserve their magnetic moment (first adiabatic invariant) due to significant variation of the magnetic field on the length scale of their Larmor radius. Although their motion is non-adiabatic per say and differs from a regular helical one, some particles may experience negligible net change of magnetic moment, a behavior that is referred to as quasi-adiabatic [Büchner and Zelenyi, 1989] like in the well-known Speiser orbit [Speiser, 1965]. Such a behavior is more pronounced at specific values of the adiabaticity parameter κ (square root of the minimum curvature radius to maximum Larmor radius ratio) due to resonance between the slow gyromotion in the tail midplane and the fast oscillation in the direction perpendicular to it. On the other hand, during rapid reconfigurations of the magnetotail as observed during substorms, the impulsive electric field induced by the time-varying magnetic field may lead to non-adiabatic behaviors as well, with large variations of the magnetic moment for particles that have cyclotron periods comparable to the field variation time scale. In this case, the κ parameter that is used to characterize spatial non-adiabaticity cannot be used since magnetic field lines are rapidly evolving in time. We examine the response of quasi-adiabatic ions in the presence of such short-lived reconfigurations of the magnetic field lines using single particle calculations. We demonstrate that quasi-adiabatic ions may remain quasi-adiabatic while experiencing an impulsive energization under the effect of the induced electric field ; hence, their faster oscillations about the tail midplane and their higher resonance order. Systematic acceleration up to about 3VE (where VE is the peak ExB drift speed during field line reconfiguration) is found for the lowest energy particles. We show that, altogether, impulsive transport and energization may be responsible for short
Interplay between electric and magnetic effect in adiabatic polaritonic systems
Alabastri, Alessandro
2013-01-01
We report on the possibility of realizing adiabatic compression of polaritonic wave on a metallic conical nano-structure through an oscillating electric potential (quasi dynamic regime). By comparing this result with an electromagnetic wave excitation, we were able to relate the classical lighting-rod effect to adiabatic compression. Furthermore, we show that while the magnetic contribution plays a marginal role in the formation of adiabatic compression, it provides a blue shift in the spectral region. In particular, magnetic permeability can be used as a free parameter for tuning the polaritonic resonances. The peculiar form of adiabatic compression is instead dictated by both the source and the metal permittivity. The analysis is performed by starting from a simple electrostatic system to end with the complete electromagnetic one through intermediate situations such as the quasi-electrostatic and quasi-dynamic regimes. Each configuration is defined by a particular set of equations which allows to clearly determine the individual role played by the electric and magnetic contribution in the generation of adiabatic compression. We notice that these findings can be applied for the realization of a THz nano-metric generator. © 2013 Optical Society of America.
Quantum tunneling, adiabatic invariance and black hole spectroscopy
Li, Guo-Ping; Pu, Jin; Jiang, Qing-Quan; Zu, Xiao-Tao
2017-05-01
In the tunneling framework, one of us, Jiang, together with Han has studied the black hole spectroscopy via adiabatic invariance, where the adiabatic invariant quantity has been intriguingly obtained by investigating the oscillating velocity of the black hole horizon. In this paper, we attempt to improve Jiang-Han's proposal in two ways. Firstly, we once again examine the fact that, in different types (Schwarzschild and Painlevé) of coordinates as well as in different gravity frames, the adiabatic invariant I_adia = \\oint p_i dq_i introduced by Jiang and Han is canonically invariant. Secondly, we attempt to confirm Jiang-Han's proposal reasonably in more general gravity frames (including Einstein's gravity, EGB gravity and HL gravity). Concurrently, for improving this proposal, we interestingly find in more general gravity theories that the entropy of the black hole is an adiabatic invariant action variable, but the horizon area is only an adiabatic invariant. In this sense, we emphasize the concept that the quantum of the black hole entropy is more natural than that of the horizon area.
Quantum tunneling, adiabatic invariance and black hole spectroscopy
Energy Technology Data Exchange (ETDEWEB)
Li, Guo-Ping; Zu, Xiao-Tao [University of Electronic Science and Technology of China, School of Physical Electronics, Chengdu (China); Pu, Jin [University of Electronic Science and Technology of China, School of Physical Electronics, Chengdu (China); China West Normal University, College of Physics and Space Science, Nanchong (China); Jiang, Qing-Quan [China West Normal University, College of Physics and Space Science, Nanchong (China)
2017-05-15
In the tunneling framework, one of us, Jiang, together with Han has studied the black hole spectroscopy via adiabatic invariance, where the adiabatic invariant quantity has been intriguingly obtained by investigating the oscillating velocity of the black hole horizon. In this paper, we attempt to improve Jiang-Han's proposal in two ways. Firstly, we once again examine the fact that, in different types (Schwarzschild and Painleve) of coordinates as well as in different gravity frames, the adiabatic invariant I{sub adia} = circular integral p{sub i}dq{sub i} introduced by Jiang and Han is canonically invariant. Secondly, we attempt to confirm Jiang-Han's proposal reasonably in more general gravity frames (including Einstein's gravity, EGB gravity and HL gravity). Concurrently, for improving this proposal, we interestingly find in more general gravity theories that the entropy of the black hole is an adiabatic invariant action variable, but the horizon area is only an adiabatic invariant. In this sense, we emphasize the concept that the quantum of the black hole entropy is more natural than that of the horizon area. (orig.)
Interplay between electric and magnetic effect in adiabatic polaritonic systems.
Alabastri, Alessandro; Toma, Andrea; Liberale, Carlo; Chirumamilla, Manohar; Giugni, Andrea; De Angelis, Francesco; Das, Gobind; Di Fabrizio, Enzo; Zaccaria, Remo Proietti
2013-03-25
We report on the possibility of realizing adiabatic compression of polaritonic wave on a metallic conical nano-structure through an oscillating electric potential (quasi dynamic regime). By comparing this result with an electromagnetic wave excitation, we were able to relate the classical lighting-rod effect to adiabatic compression. Furthermore, we show that while the magnetic contribution plays a marginal role in the formation of adiabatic compression, it provides a blue shift in the spectral region. In particular, magnetic permeability can be used as a free parameter for tuning the polaritonic resonances. The peculiar form of adiabatic compression is instead dictated by both the source and the metal permittivity. The analysis is performed by starting from a simple electrostatic system to end with the complete electromagnetic one through intermediate situations such as the quasi-electrostatic and quasi-dynamic regimes. Each configuration is defined by a particular set of equations which allows to clearly determine the individual role played by the electric and magnetic contribution in the generation of adiabatic compression. We notice that these findings can be applied for the realization of a THz nano-metric generator.
Global adiabaticity and non-Gaussianity consistency condition
Romano, Antonio Enea; Sasaki, Misao
2016-01-01
In the context of single-field inflation, the conservation of the curvature perturbation on comoving slices, $R_c$, on super-horizon scales is one of the assumptions necessary to derive the consistency condition between the squeezed limit of the bispectrum and the spectrum of the primordial curvature perturbation. However, the conservation of $R_c$ holds only after the perturbation has reached the adiabatic limit where the constant mode of $R_c$ dominates over the other (usually decaying) mode. In this case, the non-adiabatic pressure perturbation defined in the thermodynamic sense, $\\delta P_{nad}\\equiv\\delta P-c_w^2\\delta\\rho$ where $c_w^2=\\dot P/\\dot\\rho$, usually becomes also negligible on superhorizon scales. Therefore one might think that the adiabatic limit is the same as thermodynamic adiabaticity. This is in fact not true. In other words, thermodynamic adiabaticity is not a sufficient condition for the conservation of $R_c$ on super-horizon scales. In this paper, we consider models that satisfies $\\d...
A modular method to handle multiple time-dependent quantities in Monte Carlo simulations
Shin, J.; Perl, J.; Schümann, J.; Paganetti, H.; Faddegon, B. A.
2012-06-01
A general method for handling time-dependent quantities in Monte Carlo simulations was developed to make such simulations more accessible to the medical community for a wide range of applications in radiotherapy, including fluence and dose calculation. To describe time-dependent changes in the most general way, we developed a grammar of functions that we call ‘Time Features’. When a simulation quantity, such as the position of a geometrical object, an angle, a magnetic field, a current, etc, takes its value from a Time Feature, that quantity varies over time. The operation of time-dependent simulation was separated into distinct parts: the Sequence samples time values either sequentially at equal increments or randomly from a uniform distribution (allowing quantities to vary continuously in time), and then each time-dependent quantity is calculated according to its Time Feature. Due to this modular structure, time-dependent simulations, even in the presence of multiple time-dependent quantities, can be efficiently performed in a single simulation with any given time resolution. This approach has been implemented in TOPAS (TOol for PArticle Simulation), designed to make Monte Carlo simulations with Geant4 more accessible to both clinical and research physicists. To demonstrate the method, three clinical situations were simulated: a variable water column used to verify constancy of the Bragg peak of the Crocker Lab eye treatment facility of the University of California, the double-scattering treatment mode of the passive beam scattering system at Massachusetts General Hospital (MGH), where a spinning range modulator wheel accompanied by beam current modulation produces a spread-out Bragg peak, and the scanning mode at MGH, where time-dependent pulse shape, energy distribution and magnetic fields control Bragg peak positions. Results confirm the clinical applicability of the method.
Time-dependent damage in predictions of fatigue behaviour of normal and healing ligaments
Thornton, Gail M.; Bailey, Soraya J.; Schwab, Timothy D.
2015-08-01
Ligaments are dense fibrous tissues that connect bones across a joint and are exposed daily to creep and fatigue loading. Ligaments are tensile load-bearing tissues; therefore, fatigue loading will have a component of time-dependent damage from the non-zero mean stress and cycle-dependent damage from the oscillating stress. If time-dependent damage is not sufficient to completely predict the fatigue response, then cycle-dependent damage could be an important contributor. Using data from normal ligaments (current study and Thornton et al., Clin. Biomech. 22:932-940, 2007a) and healing ligaments (Thornton and Bailey, J. Biomech. Eng. 135:091004-1-091004-6, 2013), creep data was used to predict the fatigue response considering time-dependent damage. Relationships between creep lifetime and test stress or initial strain were modelled using exponential or power-law regression. In order to predict fatigue lifetimes, constant rates of damage were assumed and time-varying stresses were introduced into the expressions for time-dependent damage from creep. Then, the predictions of fatigue lifetime were compared with curvefits to the fatigue data where exponential or power-law regressions were used to determine the relationship between fatigue lifetime and test stress or initial strain. The fatigue prediction based on time-dependent damage alone greatly overestimated fatigue lifetime suggesting that time-dependent damage alone cannot account for all of the damage accumulated during fatigue and that cycle-dependent damage has an important role. At lower stress and strain, time-dependent damage was a greater relative contributor for normal ligaments than healing ligaments; however, cycle-dependent damage was a greater relative contributor with incremental increases in stress or strain for normal ligaments than healing ligaments.
High beta lasing in micropillar cavities with adiabatic layer design
DEFF Research Database (Denmark)
Lermer, M.; Gregersen, Niels; Lorke, M.
2013-01-01
We report on lasing in optically pumped adiabatic micropillar cavities, based on the AlAs/GaAs material system. A detailed study of the threshold pump power and the spontaneous emission β factor in the lasing regime for different diameters dc is presented. We demonstrate a reduction of the thresh......We report on lasing in optically pumped adiabatic micropillar cavities, based on the AlAs/GaAs material system. A detailed study of the threshold pump power and the spontaneous emission β factor in the lasing regime for different diameters dc is presented. We demonstrate a reduction...... of the threshold pump power by over 2 orders of magnitude from dc = 2.25 μm down to 0.95 μm. Lasing with β factors exceeding 0.5 shows that adiabatic micropillars are operating deeply in the cavity quantum electrodynamics regime....
A Novel Cold Cathode Fluorescent Lamp with an Adiabatic Layer
Nishimura, Kiyoshi; Yajima, Jun; Yuasa, Kunio
A novel cold cathode fluorescent lamp (CCFL) with an adiabatic layer suitable for backlighting in PDAs (Personal Data Assistants) is described. The adiabatic layer (100-200 μm) is formed between a light tube and an outer tube and is filled with low-pressure gases. This raises the temperature of the light tube to the suitable value (50-70°C), which maximizes luminous efficacy even in low lamp wattage operation and at low ambient temperatures. The results of experiments and heat transfer analyses show that the optimum pressure in an adiabatic layer lies between 1Pa and 10Pa. At a pressure of less than 1Pa, the lamp temperature maintains a constant level because the conduction loss is lower than the radiation loss.
Adjoint-based sensitivities and data assimilation with a time-dependent marine ice sheet model
Goldberg, Dan; Heimbach, Patrick
2013-04-01
To date, assimilation of observational data using large-scale ice models has consisted only of time-dependent inversions of surface velocities for basal traction, bed elevation, or ice stiffness. These inversions are for the most part based on control methods (Macayeal D R, 1992, A tutorial on the use of control methods in ice sheet modeling), which involve generating and solving the adjoint of the ice model. Quite a lot has been learned about the fast-flowing parts of the Antarctic Ice Sheet from such inversions. Still, there are limitations to these "snapshot" inversions. For instance, they cannot capture time-dependent dynamics, such as propagation of perturbations through the ice sheet. They cannot assimilate time-dependent observations, such as surface elevation changes. And they are problematic for initializing time-dependent ice sheet models, as such initializations may contain considerable model drift. We have developed an adjoint for a time-dependent land ice model, with which we will address such issues. The land ice model implements a hybrid shallow shelf-shallow ice stress balance and can represent the floating, fast-sliding, and frozen bed regimes of a marine ice sheet. The adjoint is generated by a combination of analytic methods and the use of automated differentiation (AD) software. Experiments with idealized geometries have been carried out; adjoint sensitivities reveal the "vulnerable" regions of ice shelves, and preliminary inversions of "synthetic" observations (e.g. simultaneous inversion of basal traction and topography) yield encouraging results.
Wallace, M. L.
2014-01-01
Incorporating time-dependent covariates into tree-structured survival analysis (TSSA) may result in more accurate prognostic models than if only baseline values are used. Available time-dependent TSSA methods exhaustively test every binary split on every covariate; however, this approach may result in selection bias towards covariates with more observed values. We present a method that uses unbiased significance levels from newly proposed permutation tests to select the time-dependent or baseline covariate with the strongest relationship with the survival outcome. The specific splitting value is identified using only the selected covariate. Simulation results show that the proposed time-dependent TSSA method produces tree models of equal or greater accuracy as compared to baseline TSSA models, even with high censoring rates and large within-subject variability in the time-dependent covariate. To illustrate, the proposed method is applied to data from a cohort of bipolar youth to identify subgroups at risk for self-injurious behavior. PMID:25043382
Directory of Open Access Journals (Sweden)
Hossein Safaei
2017-07-01
Full Text Available We present analyses of three families of compressed air energy storage (CAES systems: conventional CAES, in which the heat released during air compression is not stored and natural gas is combusted to provide heat during discharge; adiabatic CAES, in which the compression heat is stored; and CAES in which the compression heat is used to assist water electrolysis for hydrogen storage. The latter two methods involve no fossil fuel combustion. We modeled both a low-temperature and a high-temperature electrolysis process for hydrogen production. Adiabatic CAES (A-CAES with physical storage of heat is the most efficient option with an exergy efficiency of 69.5% for energy storage. The exergy efficiency of the conventional CAES system is estimated to be 54.3%. Both high-temperature and low-temperature electrolysis CAES systems result in similar exergy efficiencies (35.6% and 34.2%, partly due to low efficiency of the electrolyzer cell. CAES with high-temperature electrolysis has the highest energy storage density (7.9 kWh per m3 of air storage volume, followed by A-CAES (5.2 kWh/m3. Conventional CAES and CAES with low-temperature electrolysis have similar energy densities of 3.1 kWh/m3.
Lin, Tzung-Yi; Hsiao, Fu-Chen; Jhang, Yao-Wun; Hu, Chieh; Tseng, Shuo-Yen
2012-10-08
A shortcut to adiabatic mode conversion in multimode waveguides using optical analogy of stimulated Raman adiabatic passage is investigated. The design of mode converters using the shortcut scheme is discussed. Computer-generated planar holograms are used to mimic the shaped pulses used to speed up adiabatic passage in quantum systems based on the transitionless quantum driving algorithm. The mode coupling properties are analyzed using the coupled mode theory and beam propagation simulations. We show reduced device length using the shortcut scheme as compared to the common adiabatic scheme. Modal evolution in the shortened device indeed follows the adiabatic eigenmode exactly amid the violation of adiabatic criterion.
Urdapilleta, Eugenio
2011-02-01
The survival probability and the first-passage-time statistics are important quantities in different fields. The Wiener process is the simplest stochastic process with continuous variables, and important results can be explicitly found from it. The presence of a constant drift does not modify its simplicity; however, when the process has a time-dependent component the analysis becomes difficult. In this work we analyze the statistical properties of the Wiener process with an absorbing boundary, under the effect of an exponential time-dependent drift. Based on the backward Fokker-Planck formalism we set the time-inhomogeneous equation and conditions that rule the diffusion of the corresponding survival probability. We propose as the solution an expansion series in terms of the intensity of the exponential drift, resulting in a set of recurrence equations. We explicitly solve the expansion up to second order and comment on higher-order solutions. The first-passage-time density function arises naturally from the survival probability and preserves the proposed expansion. Explicit results, related properties, and limit behaviors are analyzed and extensively compared to numerical simulations.
Wang, X F; Yang, Qi; Fan, Zhaozhi; Sun, Chang-Kai; Yue, Guang H
2009-02-15
This study investigates time-dependent associations between source strength estimated from high-density scalp electroencephalogram (EEG) and force of voluntary handgrip contraction at different intensity levels. We first estimate source strength from raw EEG signals collected during voluntary muscle contractions at different levels and then propose a functional random-effects model approach in which both functional fixed effects and functional random-effects are considered for the data. Two estimation procedures for the functional model are discussed. The first estimation procedure is a two-step method which involves no iterations. It can flexibly use different smoothing methods and smoothing parameters. The second estimation procedure benefits from the connection between linear mixed models and regression splines and can be fitted using existing software. Functional ANOVA is then suggested to assess the experimental effects from the functional point of view. The statistical analysis shows that the time-dependent source strength function exhibits a nonlinear feature, where a bump is detected around the force onset time. However, there is the lack of significant variations in source strength on different force levels and different cortical areas. The proposed functional random-effects model procedure can be applied to other types of functional data in neuroscience.
Urdapilleta, Eugenio
2011-02-01
The survival probability and the first-passage-time statistics are important quantities in different fields. The Wiener process is the simplest stochastic process with continuous variables, and important results can be explicitly found from it. The presence of a constant drift does not modify its simplicity; however, when the process has a time-dependent component the analysis becomes difficult. In this work we analyze the statistical properties of the Wiener process with an absorbing boundary, under the effect of an exponential time-dependent drift. Based on the backward Fokker-Planck formalism we set the time-inhomogeneous equation and conditions that rule the diffusion of the corresponding survival probability. We propose as the solution an expansion series in terms of the intensity of the exponential drift, resulting in a set of recurrence equations. We explicitly solve the expansion up to second order and comment on higher-order solutions. The first-passage-time density function arises naturally from the survival probability and preserves the proposed expansion. Explicit results, related properties, and limit behaviors are analyzed and extensively compared to numerical simulations.
Energy Technology Data Exchange (ETDEWEB)
Seubert, A.; Velkov, K.; Langenbuch, S. [Gesellschaft fuer Anlagen- und Reaktorsicherheit (GRS) mbH, Forschungsinstitute, D-85748 Garching (Germany)
2008-07-01
This paper describes the time-dependent 3D discrete ordinates transport code TORT-TD. Thermal-hydraulic feedback is considered by coupling TORT-TD with the thermal-hydraulics system code ATHLET. The coupled code TORT-TD/ATHLET allows 3D pin-by-pin analyses of transients in few energy groups and anisotropic scattering by solving the time-dependent transport equation using the unconditionally stable implicit method. The nuclear cross sections are interpolated between pre-calculated table values of fuel temperature, moderator density and boron concentration. For verification of the implementation, selected test cases have been calculated by TORT-TD/ATHLET. They include a control rod ejection transient in a small PWR fuel assembly arrangement and a local boron concentration change in a single PWR fuel assembly. In the latter, special attention has been paid to study the influence of the thermal-hydraulic feedback modelling in ATHLET. The results obtained for a control rod ejection accident in a PWR quarter core demonstrate the applicability of TORT-TD/ATHLET. (authors)
Theoretical study of time-dependent, ultrasound-induced acoustic streaming in microchannels
DEFF Research Database (Denmark)
Muller, Peter Barkholt; Bruus, Henrik
2015-01-01
Based on first- and second-order perturbation theory, we present a numerical study of the temporal buildup and decay of unsteady acoustic fields and acoustic streaming flows actuated by vibrating walls in the transverse cross-sectional plane of a long straight microchannel under adiabatic conditi....... Consequently, the well-known criterion v1≪cs for the validity of the perturbation expansion is replaced by the more restrictive criterion v1≪cs/Q. Our numerical model is available as supplemental material in the form of comsol model files and matlab scripts....
On the adiabatic theorem when eigenvalues dive into the continuum
DEFF Research Database (Denmark)
Cornean, Decebal Horia; Jensen, Arne; Knörr, Hans Konrad
For a Wigner-Weisskopf model of an atom consisting of a quantum dot coupled to an energy reservoir described by a three-dimensional Laplacian we study the survival probability of a bound state when the dot energy varies smoothly and adiabatically in time. The initial state corresponds to a discre...... eigenvalue which dives into the continuous spectrum and re-emerges from it as the dot energy is varied in time and finally returns to its initial value. Our main result is that for a large class of couplings, the survival probability of this bound state vanishes in the adiabatic limit....
Classical nuclear motion coupled to electronic non-adiabatic transitions.
Agostini, Federica; Abedi, Ali; Gross, E K U
2014-12-07
Based on the exact factorization of the electron-nuclear wave function, we have recently proposed a mixed quantum-classical scheme [A. Abedi, F. Agostini, and E. K. U. Gross, Europhys. Lett. 106, 33001 (2014)] to deal with non-adiabatic processes. Here we present a comprehensive description of the formalism, including the full derivation of the equations of motion. Numerical results are presented for a model system for non-adiabatic charge transfer in order to test the performance of the method and to validate the underlying approximations.
The large discretization step method for time-dependent partial differential equations
Haras, Zigo; Taasan, Shlomo
1995-01-01
A new method for the acceleration of linear and nonlinear time dependent calculations is presented. It is based on the Large Discretization Step (LDS) approximation, defined in this work, which employs an extended system of low accuracy schemes to approximate a high accuracy discrete approximation to a time dependent differential operator. Error bounds on such approximations are derived. These approximations are efficiently implemented in the LDS methods for linear and nonlinear hyperbolic equations, presented here. In these algorithms the high and low accuracy schemes are interpreted as the same discretization of a time dependent operator on fine and coarse grids, respectively. Thus, a system of correction terms and corresponding equations are derived and solved on the coarse grid to yield the fine grid accuracy. These terms are initialized by visiting the fine grid once in many coarse grid time steps. The resulting methods are very general, simple to implement and may be used to accelerate many existing time marching schemes.
Parsons, T.
2008-01-01
Elastic rebound and stress renewal are important components of earthquake forecasting because if large earthquakes can be shown to be periodic, then rupture probability is time dependent. While renewal models are used in formal forecasts, it has not been possible to exclude the alternate view that repeated large earthquakes can happen in rapid succession without requiring time for stress regeneration. Here a consistency test between time dependent and time independent recurrence distributions is made using a Monte Carlo method to replicate the paleoseismic series on the south Hayward fault. Time dependent distributions with recurrence interval of 210 years and coefficient of variation of 0.6 reproduce the event series on the south Hayward 5 times more often than any exponential distribution: a highly significant difference as determined using a two-tailed Z-test for relative proportions. Therefore large Hayward fault earthquakes are quasi-periodic and are most consistent with a stress renewal process.
Numerical modelling of the time-dependent mechanical behaviour of softwood
DEFF Research Database (Denmark)
Engelund, Emil Tang
2010-01-01
When using wood as a structural material it is important to consider its time-dependent mechanical behaviour and to predict this behaviour for decades ahead. For this purpose, several rheological mathematical models, spanning from fairly simple to very complex ones, have been developed over...... with the microfibrils of the dominant S2 layer. Composite theory for laminar structures is used to generate the elastic properties in the local coordinate system based on literature values for the properties of the chemical constituents. Time-dependent behaviour is thought to be a result of sliding between...... is that no viscoelastic property is assigned on the microscale; only elastic and viscous properties. Nonetheless, the mechanical behaviour on the macroscale is viscoelastic, i.e. the time-dependent macroscopic behaviour is to some extent reversible....
Effective Potential from the Generalized Time-Dependent Schrödinger Equation
Directory of Open Access Journals (Sweden)
Trifce Sandev
2016-09-01
Full Text Available We analyze the generalized time-dependent Schrödinger equation for the force free case, as a generalization, for example, of the standard time-dependent Schrödinger equation, time fractional Schrödinger equation, distributed order time fractional Schrödinger equation, and tempered in time Schrödinger equation. We relate it to the corresponding standard Schrödinger equation with effective potential. The general form of the effective potential that leads to a standard time-dependent Schrodinger equation with the same solution as the generalized one is derived explicitly. Further, effective potentials for several special cases, such as Dirac delta, power-law, Mittag-Leffler and truncated power-law memory kernels, are expressed in terms of the Mittag-Leffler functions. Such complex potentials have been used in the transport simulations in quantum dots, and in simulation of resonant tunneling diode.
Intense Two-Cycle Laser Pulses Induce Time-Dependent Bond Hardening in a Polyatomic Molecule
Dota, K.; Garg, M.; Tiwari, A. K.; Dharmadhikari, J. A.; Dharmadhikari, A. K.; Mathur, D.
2012-02-01
A time-dependent bond-hardening process is discovered in a polyatomic molecule (tetramethyl silane, TMS) using few-cycle pulses of intense 800 nm light. In conventional mass spectrometry, symmetrical molecules such as TMS do not exhibit a prominent molecular ion (TMS+) as unimolecular dissociation into [Si(CH3)3]+ proceeds very fast. Under a strong field and few-cycle conditions, this dissociation channel is defeated by time-dependent bond hardening: a field-induced potential well is created in the TMS+ potential energy curve that effectively traps a wave packet. The time dependence of this bond-hardening process is verified using longer-duration (≥100fs) pulses; the relatively slower falloff of optical field in such pulses allows the initially trapped wave packet to leak out, thereby rendering TMS+ unstable once again.
Exact solutions to the supply chain equations for arbitrary, time-dependent demands
DEFF Research Database (Denmark)
Warburton, Roger D.H.; Hodgson, J.P.E.; Nielsen, Erland Hejn
2014-01-01
, so users can determine the inventory behavior to any desired precision. To illustrate, we solve the equations for a non-linear, quadratic time-dependence in the demand. For practical use, only a few terms in the series are required, a proposition illustrated by the For All Practical Purposes (FAPP......We study the impact on inventory of an unexpected, non-linear, time-dependent demand and present the exact solutions over time to the supply chain equations without requiring any approximations. We begin by imposing a boundary condition of stability at infinity, from which we derive expressions...... for the estimated demand and the target work in progress when the demand is time-dependent. The resulting inventory equation is solved in terms of the Lambert modes with all of the demand non-linearities confined to the pre-shape function. The series solution is exact, and all terms are reasonably easy to calculate...
On the algebraic approach to the time-dependent quadratic Hamiltonian
Energy Technology Data Exchange (ETDEWEB)
Urdaneta, Ines; Palma, Alejandro [Instituto de Fisica, Benemerita Universidad Autonoma de Puebla, Puebla (Mexico); Sandoval, Lourdes, E-mail: urdaneta@sirio.ifuap.buap.m [Facultad de Ciencias de la Computacion, Benemerita Universidad Autonoma de Puebla, Puebla (Mexico)
2010-09-24
The unitary operator V(t) that diagonalizes the time-dependent quadratic Hamiltonian (TDQH) into a time-dependent harmonic oscillator (TDHO) is obtained using a Lie algebra. The method involves a factorization of the TDQH into a TDHO through a unitary Bogoliubov transformation in terms of creation and annihilation operators with time-dependent coefficients. It is shown that this operator can be easily achieved by means of the factorization, together with the commonly known Wei-Norman theorem. We discuss the conditions under which this unitary operator converges to the evolution operator U(t) of the Schroedinger equation for the TDQH, giving then a straightforward calculation of the evolution operator with respect to the procedures published in the literature.
Time-series analysis of multiple foreign exchange rates using time-dependent pattern entropy
Ishizaki, Ryuji; Inoue, Masayoshi
2018-01-01
Time-dependent pattern entropy is a method that reduces variations to binary symbolic dynamics and considers the pattern of symbols in a sliding temporal window. We use this method to analyze the instability of daily variations in multiple foreign exchange rates. The time-dependent pattern entropy of 7 foreign exchange rates (AUD/USD, CAD/USD, CHF/USD, EUR/USD, GBP/USD, JPY/USD, and NZD/USD) was found to be high in the long period after the Lehman shock, and be low in the long period after Mar 2012. We compared the correlation matrix between exchange rates in periods of high and low of the time-dependent pattern entropy.
NATO Advanced Research Workshop on Time-Dependent Quantum Molecular Dynamics : Theory and Experiment
Lathouwers, L
1992-01-01
From March 30th to April 3rd, 1992, a NATO Advanced Research workshop entitled "Time Dependent Quantum Molecular Dynamics: Theory and Experiment" was held at Snowbird, Utah. The organizing committee consisted of J. BROECKHOVE (Antwerp, Belgium), L. CEDERBAUM (Heidelberg, Germany), L. LATHOUWERS (Antwerp, Belgium), N. OHRN (Gainesville, Florida) and J. SIMONS (Salt Lake City, Utah). Fifty-two participants from eleven different countries attended the meeting at which thirty-three talks and one poster session were held. Twenty-eight participants submitted contributions to the proceedings of the meeting, which are reproduced in this volume. The workshop brought together experts in different areas 0 f molecular quantum dynamics, all adhering to the time dependent approach. The aim was to discuss and compare methods and applications. The ~amiliarityo~ the aUdience with the concepts o~ time dependent approaches greatly facilitated topical discussions and probing towards new applications. A broad area of subject matt...
A compact result for the time-dependent probability of fixation at a neutral locus.
Waxman, D
2011-04-07
A result is derived, in the form of a sum, for the time-dependent probability of fixation of an unlinked neutral locus. The result captures many of the key features of the probability of fixation in a highly compact form. For 'small' times (t ≲ 4N(e)) a single term of the sum accurately determines the time-dependent probability of fixation. This is in contrast to the well-known result of Kimura, which requires the contribution of many terms in a different sum, for 'small' times. Going beyond small times, an approximation is derived for the time-dependent probability of fixation which applies for all times when the initial relative allele frequency is small. Copyright © 2011 Elsevier Ltd. All rights reserved.
Stable, Time-Dependent, Exact Solutions for Brane Models with a Bulk Scalar Field
Lee, S; Olive, Keith A; Kanti, Panagiota; Lee, Seokcheon; Olive, Keith A.
2003-01-01
We derive two classes of brane-world solutions arising in the presence of a bulk scalar field. For static field configurations, we adopt a time-dependent, factorizable metric ansatz that allows for radion stabilization. The solutions are characterized by a non-trivial warping along the extra dimension, even in the case of a vanishing bulk cosmological constant, and lead to a variety of inflationary, time-dependent solutions of the 3D scale factor on the brane. We also derive the constraints necessary for the stability of these solutions under time-dependent perturbations of the radion field, and we demonstrate the existence of phenomenologically interesting, stable solutions with a positive cosmological constant on the brane.