An Efficient Time-splitting Method for the Ehrenfest Dynamics

Abstract

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 Schrödinger--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.