Critical appraisal of the fewest switches algorithm for surface hopping

Granucci, G., & Persico, M. (2007). Critical appraisal of the fewest switches algorithm for surface hopping. The Journal of Chemical Physics.

Type

Journal article

Intellectual base

Primary research

Year

2007

DOI

10.1063/1.2715585

DOI registrant

AIP Publishing

Link

https://doi.org/10.1063/1.2715585

Cited by

1 citation across 1 artifact.

Each citation links to the sentence it supports in the citing article.

Domain-specific

• Mixed Quantum–Classical Dynamics
  • If electronic coherence persists longer in the equations than environmental or nuclear separation warrants, uncorrected surface hopping can produce overcoherence

    This sourceTraces the internal inconsistency of fewest-switches surface hopping to coherent propagation of the electronic wavefunction, and shows that a decoherence correction restores agreement with quantum wave-packet calculations.

    SupportedVerified against the source

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