Electronically nonadiabatic dynamics via semiclassical initial value methods.
about
Correlated electron-nuclear dynamics: exact factorization of the molecular wavefunction.Efficient on-the-fly ab initio semiclassical method for computing time-resolved nonadiabatic electronic spectra with surface hopping or Ehrenfest dynamics.Using the computer to understand the chemistry of conical intersections.Path integral approach to the Wigner representation of canonical density operators for discrete systems coupled to harmonic baths.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.Augmented Ehrenfest dynamics yields a rate for surface hopping.Nonadiabatic dynamics of electron transfer in solution: explicit and implicit solvent treatments that include multiple relaxation time scales.A Langevin canonical approach to the dynamics of chiral systems: populations and coherences.A singularity free surface hopping expansion for the multistate wave function.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.Two more approaches for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics.Symmetrical windowing for quantum states in quasi-classical trajectory simulations: application to electronically non-adiabatic processes.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.Nonadiabatic effects in electronic and nuclear dynamics.Non-oscillatory flux correlation functions for efficient nonadiabatic rate theory.Communication: nonadiabatic ring-polymer molecular dynamics.Coherent state mapping ring polymer molecular dynamics for non-adiabatic quantum propagations.Multi-state trajectory approach to non-adiabatic dynamics: General formalism and the active state trajectory approximation.Approximate but accurate quantum dynamics from the Mori formalism. II. Equilibrium time correlation functions.Quantum-classical path integral. I. Classical memory and weak quantum nonlocality.Approximate but accurate quantum dynamics from the Mori formalism: I. Nonequilibrium dynamics.Iterative quantum-classical path integral with dynamically consistent state hopping.Electronically nonadiabatic wave packet propagation using frozen Gaussian scattering.Non-adiabatic molecular dynamics by accelerated semiclassical Monte Carlo.Surface hopping with a manifold of electronic states. I. Incorporating surface-leaking to capture lifetimes.Improving long time behavior of Poisson bracket mapping equation: a mapping variable scaling approach.Isomorphism between the multi-state Hamiltonian and the second-quantized many-electron Hamiltonian with only 1-electron interactions.A unified theoretical framework for mapping models for the multi-state Hamiltonian.Can we derive Tully's surface-hopping algorithm from the semiclassical quantum Liouville equation? Almost, but only with decoherence.Derivative couplings and analytic gradients for diabatic states, with an implementation for Boys-localized configuration-interaction singles.On the connection of semiclassical instanton theory with Marcus theory for electron transfer in solution.Ring polymer molecular dynamics with surface hopping.How to recover Marcus theory with fewest switches surface hopping: add just a touch of decoherence.Measuring nonadiabaticity of molecular quantum dynamics with quantum fidelity and with its efficient semiclassical approximation.
P2860
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P2860
Electronically nonadiabatic dynamics via semiclassical initial value methods.
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年学术文章
@wuu
2009年学术文章
@zh-cn
2009年学术文章
@zh-hans
2009年学术文章
@zh-my
2009年学术文章
@zh-sg
2009年學術文章
@yue
2009年學術文章
@zh
2009年學術文章
@zh-hant
name
Electronically nonadiabatic dynamics via semiclassical initial value methods.
@en
Electronically nonadiabatic dynamics via semiclassical initial value methods.
@nl
type
label
Electronically nonadiabatic dynamics via semiclassical initial value methods.
@en
Electronically nonadiabatic dynamics via semiclassical initial value methods.
@nl
prefLabel
Electronically nonadiabatic dynamics via semiclassical initial value methods.
@en
Electronically nonadiabatic dynamics via semiclassical initial value methods.
@nl
P356
P1476
Electronically nonadiabatic dynamics via semiclassical initial value methods.
@en
P2093
William H Miller
P304
P356
10.1021/JP809907P
P407
P577
2009-01-26T00:00:00Z