Electronic decoherence time for non-Born-Oppenheimer trajectories

Ahren W. Jasper, Donald G. Truhlar

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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
Issue number6
StatePublished - Aug 8 2005


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