Including quantum effects in the dynamics of complex (i.e., large) molecular systems.
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Thermal weights for semiclassical vibrational response functions.Theoretical studies on bimolecular reaction dynamics.Insights in quantum dynamical effects in the infrared spectroscopy of liquid water from a semiclassical study with an ab initio-based flexible and polarizable force field.Quasi-classical statistico-dynamical description of polyatomic photo-dissociations: state-resolved distributions.Linearized semiclassical initial value time correlation functions with maximum entropy analytic continuation.A simple model for the treatment of imaginary frequencies in chemical reaction rates and molecular liquids.A Cartesian quasi-classical model to nonequilibrium quantum transport: the Anderson impurity model.Application of a semiclassical model for the second-quantized many-electron Hamiltonian to nonequilibrium quantum transport: the resonant level model.A quasi-classical mapping approach to vibrationally coupled electron transport in molecular junctions.Using the thermal Gaussian approximation for the Boltzmann operator in semiclassical initial value time correlation functions.Linearized semiclassical initial value time correlation functions using the thermal Gaussian approximation: applications to condensed phase systems.Real time correlation function in a single phase space integral beyond the linearized semiclassical initial value representation.Semiclassical description of electronically nonadiabatic dynamics via the initial value representation.Gaussian approximation for the structure function in semiclassical forward-backward initial value representations of time correlation functions.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.Two more approaches for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics.A semiclassical study of the thermal conductivity of low temperature liquids.Test of the consistency of various linearized semiclassical initial value time correlation functions in application to inelastic neutron scattering from liquid para-hydrogen.Application of the mixed time-averaging semiclassical initial value representation method to complex molecular spectra.Employing an interaction picture to remove artificial correlations in multilayer multiconfiguration time-dependent Hartree simulations.Generalized quantum master equations in and out of equilibrium: When can one win?Quantum Markovian master equation for scattering from surfaces.Path integral Liouville dynamics: Applications to infrared spectra of OH, water, ammonia, and methane.A variational principle in Wigner phase-space with applications to statistical mechanics.Frozen Gaussian series representation of the imaginary time propagator theory and numerical tests.Classical theory for the in-plane scattering of atoms from corrugated surfaces: application to the Ar-Ag(111) system.Semiclassical initial value series representation in the continuum limit: application to vibrational relaxation.Quantum dynamics of chemical reactions.Semiclassical treatments for small-molecule dynamics in low-temperature crystals using fixed and adiabatic vibrational bases.Quantum molecular dynamics of hydrogen bonded complexes of rigid molecules using the semiclassical initial value representation in Cartesian coordinates.New mixed quantumsemiclassical propagation method.The importance of the pre-exponential factor in semiclassical molecular dynamics.Dynamically consistent method for mixed quantum-classical simulations: A semiclassical approach.Path integral Liouville dynamics for thermal equilibrium systems.Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice
P2860
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P2860
Including quantum effects in the dynamics of complex (i.e., large) molecular systems.
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年学术文章
@wuu
2006年学术文章
@zh-cn
2006年学术文章
@zh-hans
2006年学术文章
@zh-my
2006年学术文章
@zh-sg
2006年學術文章
@yue
2006年學術文章
@zh
2006年學術文章
@zh-hant
name
Including quantum effects in the dynamics of complex (i.e., large) molecular systems.
@en
Including quantum effects in the dynamics of complex (i.e., large) molecular systems.
@nl
type
label
Including quantum effects in the dynamics of complex (i.e., large) molecular systems.
@en
Including quantum effects in the dynamics of complex (i.e., large) molecular systems.
@nl
prefLabel
Including quantum effects in the dynamics of complex (i.e., large) molecular systems.
@en
Including quantum effects in the dynamics of complex (i.e., large) molecular systems.
@nl
P2860
P356
P1476
Including quantum effects in the dynamics of complex (i.e., large) molecular systems.
@en
P2093
William H Miller
P2860
P304
P356
10.1063/1.2211608
P407
P577
2006-10-01T00:00:00Z