Electronic decoherence time for non-Born-Oppenheimer trajectories.
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.
Jasper
Ahren W
AW
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA.
Truhlar
Donald G
DG