Semiclassical description of electronically nonadiabatic dynamics via the initial value representation.
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Nonadiabatic electron wavepacket dynamics of molecules in an intense optical field: an ab initio electronic state study.Non-Born-Oppenheimer quantum chemistry on the fly with continuous path branching due to nonadiabatic and intense optical interactions.Exploring dynamical electron theory beyond the Born-Oppenheimer framework: from chemical reactivity to non-adiabatically coupled electronic and nuclear wavepackets on-the-fly under laser field.Nonadiabatic dynamics of electron transfer in solution: explicit and implicit solvent treatments that include multiple relaxation time scales.Linearized semiclassical initial value time correlation functions with maximum entropy analytic continuation.Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics.A quasi-classical mapping approach to vibrationally coupled electron transport in molecular junctions.Time-dependent importance sampling in semiclassical initial value representation calculations for time correlation functions.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.Time-dependent importance sampling in semiclassical initial value representation calculations for time correlation functions. II. A simplified implementation.Perspective: Quantum or classical coherence?Semiclassical description of vibrational quantum coherence in a three dimensional I(2)Ar(n) (n < or = 6) cluster: a forward-backward initial value representation implementation.Exact quantum statistics for electronically nonadiabatic systems using continuous path variables.A Cartesian classical second-quantized many-electron Hamiltonian, for use with the semiclassical initial value representation.Test of the consistency of various linearized semiclassical initial value time correlation functions in application to inelastic neutron scattering from liquid para-hydrogen.On the accuracy of the LSC-IVR approach for excitation energy transfer in molecular aggregates.Validating and implementing modified Filinov phase filtration in semiclassical dynamics.Mean field ring polymer molecular dynamics for electronically nonadiabatic reaction rates.An assessment of mean-field mixed semiclassical approaches: Equilibrium populations and algorithm stability.Electronically nonadiabatic wave packet propagation using frozen Gaussian scattering.Derivative couplings and analytic gradients for diabatic states, with an implementation for Boys-localized configuration-interaction singles.Consistent schemes for non-adiabatic dynamics derived from partial linearized density matrix propagation.Nonadiabatic dynamics in open quantum-classical systems: forward-backward trajectory solution.Measuring nonadiabaticity of molecular quantum dynamics with quantum fidelity and with its efficient semiclassical approximation.Mapping quantum-classical Liouville equation: projectors and trajectories.Semiclassical study of quantum coherence and isotope effects in ultrafast electron transfer reactions coupled to a proton and a phonon bath.Interpolating moving least-squares methods for fitting potential energy surfaces: using classical trajectories to explore configuration space.Deriving the exact nonadiabatic quantum propagator in the mapping variable representation.Phase-space averaging and natural branching of nuclear paths for nonadiabatic electron wavepacket dynamics.Path integral molecular dynamics for exact quantum statistics of multi-electronic-state systems.Nonadiabatic semiclassical dynamics in the mixed quantum-classical initial value representation.Dynamically consistent method for mixed quantum-classical simulations: A semiclassical approach.The exact forces on classical nuclei in non-adiabatic charge transferOn the exact continuous mapping of fermions
P2860
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P2860
Semiclassical description of electronically nonadiabatic dynamics via the initial value representation.
description
2007 nî lūn-bûn
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2007年の論文
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2007年学术文章
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2007年学术文章
@zh-cn
2007年学术文章
@zh-hans
2007年学术文章
@zh-my
2007年学术文章
@zh-sg
2007年學術文章
@yue
2007年學術文章
@zh
2007年學術文章
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name
Semiclassical description of e ...... initial value representation.
@en
Semiclassical description of e ...... initial value representation.
@nl
type
label
Semiclassical description of e ...... initial value representation.
@en
Semiclassical description of e ...... initial value representation.
@nl
prefLabel
Semiclassical description of e ...... initial value representation.
@en
Semiclassical description of e ...... initial value representation.
@nl
P2093
P356
P1476
Semiclassical description of e ...... initial value representation.
@en
P2093
Charulatha Venkataraman
Nandini Ananth
William H Miller
P2860
P304
P356
10.1063/1.2759932
P407
P577
2007-08-01T00:00:00Z