A derivation of centroid molecular dynamics and other approximate time evolution methods for path integral centroid variables
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Evaluation of quantum correlation functions from classical data: Anharmonic models.Static and dynamic quantum effects in molecular liquids: a linearized path integral description of waterCentroid molecular dynamics: comparison with exact results for model systems.Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics.On the short-time limit of ring polymer molecular dynamics.Perturbative treatment of anharmonic vibrational effects on bond distances: an extended Langevin dynamics method.Path integral approach to the Wigner representation of canonical density operators for discrete systems coupled to harmonic baths.Path integral density matrix dynamics: a method for calculating time-dependent properties in thermal adiabatic and non-adiabatic systems.An efficient ring polymer contraction scheme for imaginary time path integral simulations.Finite temperature infrared spectroscopy of polycyclic aromatic hydrocarbon molecules: path-integral molecular dynamics.Linearized semiclassical initial value time correlation functions with maximum entropy analytic continuation.Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions.Ring polymer molecular dynamics beyond the linear response regime: Excess electron injection and trapping in liquids.A quantitative assessment of the accuracy of centroid molecular dynamics for the calculation of the infrared spectrum of liquid water.Hydrogen bond dynamics in heavy water studied with quantum dynamical simulations.Real time correlation function in a single phase space integral beyond the linearized semiclassical initial value representation.Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase.Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum.An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. II. Thermal correlation functions.Isomorphic classical molecular dynamics model for an excess electron in a supercritical fluid.Two more approaches for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics.Non-equilibrium dynamics from RPMD and CMD.An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. I. Theories.Test of the consistency of various linearized semiclassical initial value time correlation functions in application to inelastic neutron scattering from liquid para-hydrogen.Direct simulation of electron transfer using ring polymer molecular dynamics: comparison with semiclassical instanton theory and exact quantum methods.From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics.Coherent state mapping ring polymer molecular dynamics for non-adiabatic quantum propagations.Accelerated path-integral simulations using ring-polymer interpolation.Photoexcited Ag ejection from a low-temperature He cluster: a simulation study by nonadiabatic Ehrenfest ring-polymer molecular dynamics.Path integral molecular dynamics with surface hopping for thermal equilibrium sampling of nonadiabatic systems.A molecular dynamics study of nuclear quantum effect on diffusivity of hydrogen molecule.Approximate but accurate quantum dynamics from the Mori formalism. II. Equilibrium time correlation functions.Validating and implementing modified Filinov phase filtration in semiclassical dynamics.Shallow-tunnelling correction factor for use with Wigner-Eyring transition-state theory.Communication: Constant uncertainty molecular dynamics: A simple and efficient algorithm to incorporate quantum nature into a real-time molecular dynamics simulation.Improved sampling and validation of frozen Gaussian approximation with surface hopping algorithm for nonadiabatic dynamics.Generalized quantum master equations in and out of equilibrium: When can one win?Application of a new ensemble conserving quantum dynamics simulation algorithm to liquid para-hydrogen and ortho-deuterium.A new class of ensemble conserving algorithms for approximate quantum dynamics: Theoretical formulation and model problems.Ring polymer molecular dynamics with surface hopping.
P2860
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P2860
A derivation of centroid molecular dynamics and other approximate time evolution methods for path integral centroid variables
description
article
@en
im August 1999 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в серпні 1999
@uk
name
A derivation of centroid molec ...... th integral centroid variables
@en
A derivation of centroid molec ...... th integral centroid variables
@nl
type
label
A derivation of centroid molec ...... th integral centroid variables
@en
A derivation of centroid molec ...... th integral centroid variables
@nl
prefLabel
A derivation of centroid molec ...... th integral centroid variables
@en
A derivation of centroid molec ...... th integral centroid variables
@nl
P2860
P356
P1476
A derivation of centroid molec ...... th integral centroid variables
@en
P2093
Seogjoo Jang
P2860
P304
P356
10.1063/1.479515
P407
P577
1999-08-08T00:00:00Z