An efficient time-splitting method for the ehrenfest dynamics
PublisherSociety for Industrial and Applied Mathematics
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The Ehrenfest dynamics, representing a quantum-classical mean-field type coupling, is a widely used approximation in quantum molecular dynamics. In this paper, we propose a time-splitting method for an Ehrenfest dynamics, in the form of a nonlinearly coupled Schr ̈odinger-Liouville system. We prove that our splitting scheme is stable uniformly with respect to the semiclassical parameter, and, moreover, that it preserves a discrete semiclassical limit.Thus one can accurately compute physical observables using time steps induced only by the classical Liouville equation, i.e., independent of the small semiclassical parameter - in addition to classical mesh sizes for the Liouville equation. Numerical examples illustrate the validity of our meshing strategy.