Mean-field dynamics with stochastic decoherence (MF-SD): a new algorithm for nonadiabatic mixed quantum/classical molecular-dynamics simulations with nuclear-induced decoherence.
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A mixed quantum-classical Liouville study of the population dynamics in a model photo-induced condensed phase electron transfer reaction.Trajectory-based nonadiabatic dynamics with time-dependent density functional theory.Ab initio non-adiabatic molecular dynamics.Augmented Ehrenfest dynamics yields a rate for surface hopping.Finite temperature application of the corrected propagator method to reactive dynamics in a condensed-phase environment.Decoherence-induced surface hopping.Including quantum decoherence in surface hopping.On the structure of hot absorption spectra of polyatomic molecules: solvent effect on the transition energy gap.Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics.Mixed quantum-classical dynamics for charge transport in organics.Moving solvated electrons with light: nonadiabatic mixed quantum/classical molecular dynamics simulations of the relocalization of photoexcited solvated electrons in tetrahydrofuran (THF).Communication: Global flux surface hopping in Liouville space.Ultra-fast relaxation, decoherence, and localization of photoexcited states in π-conjugated polymers.Non-Hermitian surface hopping.Scaling relationships for nonadiabatic energy relaxation times in warm dense matter: toward understanding the equation of state.Improved sampling and validation of frozen Gaussian approximation with surface hopping algorithm for nonadiabatic dynamics.Drift of charge carriers in crystalline organic semiconductors.On the accuracy of surface hopping dynamics in condensed phase non-adiabatic problems.Surface hopping, transition state theory, and decoherence. II. Thermal rate constants and detailed balance.Surface hopping, transition state theory and decoherence. I. Scattering theory and time-reversibility.Surface hopping outperforms secular Redfield theory when reorganization energies range from small to moderate (and nuclei are classical).Surface hopping with a manifold of electronic states. II. Application to the many-body Anderson-Holstein model.Efficient real-time time-dependent density functional theory method and its application to a collision of an ion with a 2D material.Semiclassical Monte Carlo: a first principles approach to non-adiabatic molecular dynamics.An analysis of model proton-coupled electron transfer reactions via the mixed quantum-classical Liouville approach.Estimating the entropy and quantifying the impurity of a swarm of surface-hopping trajectories: a new perspective on decoherence.Coherence penalty functional: a simple method for adding decoherence in Ehrenfest dynamics.Can we derive Tully's surface-hopping algorithm from the semiclassical quantum Liouville equation? Almost, but only with decoherence.On transition rates in surface hopping.How to recover Marcus theory with fewest switches surface hopping: add just a touch of decoherence.Nonadiabatic dynamics in open quantum-classical systems: forward-backward trajectory solution.Ehrenfest dynamics is purity non-preserving: a necessary ingredient for decoherence.Communication: Standard surface hopping predicts incorrect scaling for Marcus' golden-rule rate: the decoherence problem cannot be ignored.Decoherence and surface hopping: when can averaging over initial conditions help capture the effects of wave packet separation?A new approach to decoherence and momentum rescaling in the surface hopping algorithm.Modeling vibrational resonance in linear hydrocarbon chain with a mixed quantum-classical method.New mixed quantumsemiclassical propagation method.Generalization of fewest-switches surface hopping for coherences.New insights into the nonadiabatic state population dynamics of model proton-coupled electron transfer reactions from the mixed quantum-classical Liouville approach.Ab initio implementation of quantum trajectory mean-field approach and dynamical simulation of the N2CO photodissociation.
P2860
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P2860
Mean-field dynamics with stochastic decoherence (MF-SD): a new algorithm for nonadiabatic mixed quantum/classical molecular-dynamics simulations with nuclear-induced decoherence.
description
2005 nî lūn-bûn
@nan
2005年の論文
@ja
2005年学术文章
@wuu
2005年学术文章
@zh
2005年学术文章
@zh-cn
2005年学术文章
@zh-hans
2005年学术文章
@zh-my
2005年学术文章
@zh-sg
2005年學術文章
@yue
2005年學術文章
@zh-hant
name
Mean-field dynamics with stoch ...... h nuclear-induced decoherence.
@en
Mean-field dynamics with stochastic decoherence
@nl
type
label
Mean-field dynamics with stoch ...... h nuclear-induced decoherence.
@en
Mean-field dynamics with stochastic decoherence
@nl
prefLabel
Mean-field dynamics with stoch ...... h nuclear-induced decoherence.
@en
Mean-field dynamics with stochastic decoherence
@nl
P2860
P356
P1476
Mean-field dynamics with stoch ...... th nuclear-induced decoherence
@en
P2093
Michael J Bedard-Hearn
P2860
P304
P356
10.1063/1.2131056
P407
P577
2005-12-01T00:00:00Z