Ab initio mass tensor molecular dynamics

TL;DR

This paper demonstrates how to efficiently apply mass tensor molecular dynamics to ab initio simulations, significantly reducing computational effort while maintaining accuracy, and provides a method to estimate optimal atomic masses.

Contribution

It introduces a practical approach to implement mass tensor molecular dynamics in ab initio simulations with minimal overhead and offers a simple way to estimate optimal atomic masses.

Findings

Threefold reduction in computational effort for liquid water simulations

No need for fixed geometry approximation

Method to estimate optimal atomic masses from potential derivatives

Abstract

Mass tensor molecular dynamics was first introduced by Bennett [J. Comput. Phys. 19, 267 (1975)] for efficient sampling of phase space through the use of generalized atomic masses. Here, we show how to apply this method to ab initio molecular dynamics simulations with minimal computational overhead. Test calculations on liquid water show a threefold reduction in computational effort without making the fixed geometry approximation. We also present a simple recipe for estimating the optimal atomic masses using only the first derivatives of the potential energy.