Stochastic quantum molecular dynamics for finite and extended systems

TL;DR

This paper details stochastic quantum molecular dynamics, a method for simulating electron-ion interactions in open quantum systems, applicable to finite and extended systems, capturing phenomena like decoherence and energy relaxation.

Contribution

It provides a comprehensive technical account of stochastic quantum molecular dynamics and demonstrates its applicability to both finite and extended systems.

Findings

Applicable to finite systems with and without ionic motion

Suitable for extended systems with classical ions

Capable of modeling decoherence and energy relaxation

Abstract

We present a detailed account of the technical aspects of stochastic quantum molecular dynamics, an approach introduced recently by the authors [H. Appel and M. Di Ventra, Phys. Rev. B 80 212303 (2009)] to describe coupled electron-ion dynamics in open quantum systems. As example applications of the method we consider both finite systems with and without ionic motion, as well as describe its applicability to extended systems in the limit of classical ions. The latter formulation allows the study of important phenomena such as decoherence and energy relaxation in bulk systems and surfaces in the presence of time-dependent fields.