Electronic decoherence time for non-Born-Oppenheimer trajectories

Ahren W. Jasper, Donald G. Truhlar

Research output: Contribution to journalArticle

53 Scopus citations

Abstract

An expression is obtained for the electronic decoherence time of the reduced density electronic matrix in mixed quantum-classical molecular-dynamics simulations. The result is obtained by assuming that decoherence is dominated by the time dependence of the overlap of minimum-uncertainty packets and then maximizing the rate with respect to the parameters of the wave packets. The expression for the decay time involves quantities readily available in non-Born-Oppenheimer molecular-dynamics simulations, and it is shown to have a reasonable form when compared with two other formulas for the decay time that have been previously proposed.

Original languageEnglish (US)
Article number064103
JournalJournal of Chemical Physics
Volume123
Issue number6
DOIs
StatePublished - Aug 8 2005

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