Журнал прикладной и вычислительной математики

Commutator Magnus Development Integrators

Abstract

Mahendran Rajat

Hybrid quantum-classical systems combine both classical and quantum degrees of freedom. Typically, in chemistry, molecular physics, or saterials science, the classical degrees of freedom describe atomic nuclei (or cations with frozen core electrons), whereas the quantum particles are the electrons. Although many possible hybrid dynamical models exist, the essential one is that the so-called Ehrenfest dynamics that results from the simple partial classical limit applied to the complete quantum Schrödinger equation. Few numerical methods are developed specifically for the mixing of this sort of systems. Here we present a preliminary study of the performance of a family of recently developed propagators: the (quasi) commutator-free Magnus expansions. These methods, however, were initially designed for nonautonomous linear equations. We employ them for the nonlinear Ehrenfest system, by approximating the state value at whenever step within the propagation, using an extrapolation from previous time steps.