Efficient sampling in complex materials at finite temperature: the thermodynamically-weighted activation-relaxation technique

TL;DR

This paper introduces THWART, an accelerated sampling algorithm that efficiently explores thermodynamic ensembles in complex systems with activation barriers, outperforming standard molecular dynamics by several orders of magnitude.

Contribution

The paper presents THWART, a novel algorithm that significantly improves sampling efficiency in complex systems at finite temperature, especially where activation barriers dominate dynamics.

Findings

THWART outperforms standard molecular dynamics by many orders of magnitude.

Effective in complex systems like proteins and amorphous silicon.

Samples the thermodynamic ensemble accurately at finite temperatures.

Abstract

We present an accelerated algorithm that samples correctly the thermodynamic ensemble in complex systems where the dynamics is controlled by activation barriers. The efficiency of the thermodynamically-weighted activation-relaxation technique (THWART) is many orders of magnitude greater than standard molecular dynamics, even at room temperature and above, in systems as complex as proteins and amorphous silicon.