(Q51612607)

8 April 2018

title

A new approach to decoherence and momentum rescaling in the surface hopping algorithm. (English)

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8 April 2018

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Joseph E Subotnik

1

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Neil Shenvi

series ordinal

2

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language of work or name

English

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publication date

1 January 2011

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Journal of Chemical Physics

published in

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volume

134

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issue

2

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page(s)

024105

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8 April 2018

ON THE THEORY OF OXIDATION—REDUCTION REACTIONS INVOLVING ELECTRON TRANSFER. V. COMPARISON AND PROPERTIES OF ELECTROCHEMICAL AND CHEMICAL RATE CONSTANTS1

cites work

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Mean-field dynamics with stochastic decoherence (MF-SD): a new algorithm for nonadiabatic mixed quantum/classical molecular-dynamics simulations with nuclear-induced decoherence.

21 January 2018

1 reference

Exploring the role of decoherence in condensed-phase nonadiabatic dynamics: a comparison of different mixed quantum/classical simulation algorithms for the excited hydrated electron

21 January 2018

1 reference

Non-Born-Oppenheimer trajectories with self-consistent decay of mixing.

21 January 2018

1 reference

Coherent switching with decay of mixing: an improved treatment of electronic coherence for non-Born-Oppenheimer trajectories.

21 January 2018

1 reference

Mixed quantum-classical equilibrium: Surface hopping.

21 January 2018

1 reference

Augmented Ehrenfest dynamics yields a rate for surface hopping

21 January 2018

1 reference

Robust nonadiabatic molecular dynamics for metals and insulators.

21 January 2018

1 reference

An "optimal" spawning algorithm for adaptive basis set expansion in nonadiabatic dynamics.

21 January 2018

1 reference

Multibody scattering, correlation, molecular conduction, and the 0.7 anomaly.

21 January 2018

1 reference

Electronically nonadiabatic dynamics via semiclassical initial value methods

21 January 2018

1 reference

Continuous surface switching: An improved time-dependent self-consistent-field method for nonadiabatic dynamics

21 January 2018

1 reference

Electronically nonadiabatic trajectories: Continuous surface switching II

21 January 2018

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The treatment of classically forbidden electronic transitions in semiclassical trajectory surface hopping calculations

21 January 2018

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Electronic decoherence time for non-Born-Oppenheimer trajectories

21 January 2018

1 reference

Optimization of width parameters for quantum dynamics with frozen Gaussian basis sets

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.3506779

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8 April 2018

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8 April 2018