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 language | English (US) |
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Article number | 064103 |
Journal | Journal of Chemical Physics |
Volume | 123 |
Issue number | 6 |
DOIs | |
State | Published - Aug 8 2005 |