Ab initio current-induced molecular dynamics

TL;DR

This paper extends ab initio molecular dynamics to include electronic current effects, using a semi-classical Langevin approach to model current-induced heating and energy distribution in atomic systems.

Contribution

It introduces a method to simulate nonequilibrium molecular dynamics with electronic currents based on density functional theory and a generalized Langevin equation.

Findings

Full anharmonic inter-atomic forces are crucial for accurate modeling.

Current-induced heating significantly affects energy distribution.

The method captures both frequency and real-space energy dynamics.

Abstract

We extend the ab initio molecular dynamics (AIMD) method based on density functional theory to the nonequilibrium situation where an electronic current is present in the electronic system. The dynamics is treated using the semi-classical generalized Langevin equation. We demonstrate how the full anharmonic description of the inter-atomic forces is important in order to understand the current-induced heating and the energy distribution both in frequency and in real space.