Analysis of the Time Reversible Born-Oppenheimer Molecular Dynamics

TL;DR

This paper analyzes the stability and accuracy of the time reversible Born-Oppenheimer molecular dynamics scheme, comparing it with Car-Parrinello MD, and demonstrates its effectiveness through numerical experiments on a simplified model.

Contribution

It provides a theoretical analysis of TRBOMD's stability and accuracy, including beyond linear response, and compares it with Car-Parrinello MD.

Findings

TRBOMD maintains time reversibility with non-convergent SCF iterations.

Derived stability conditions and accuracy measures for TRBOMD.

Numerical experiments validate theoretical predictions on a simplified model.

Abstract

We analyze the time reversible Born-Oppenheimer molecular dynamics (TRBOMD) scheme, which preserves the time reversibility of the Born-Oppenheimer molecular dynamics even with non-convergent self-consistent field iteration. In the linear response regime, we derive the stability condition as well as the accuracy of TRBOMD for computing physical properties such as the phonon frequency obtained from the molecular dynamic simulation. We connect and compare TRBOMD with the Car-Parrinello molecular dynamics in terms of accuracy and stability. We further discuss the accuracy of TRBOMD beyond the linear response regime for non-equilibrium dynamics of nuclei. Our results are demonstrated through numerical experiments using a simplified one dimensional model for Kohn-Sham density functional theory.