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An Efficient Time-splitting Method for the Ehrenfest Dynamics

Research paper by Di Fang, Shi Jin, Christof Sparber

Indexed on: 20 Jan '17Published on: 20 Jan '17Published in: arXiv - Mathematics - Numerical Analysis



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 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.