Accelerated dynamics with the dynamical activation-relaxation technique

TL;DR

The paper introduces DART, an algorithm that accelerates long-time atomic dynamics by focusing on activated events, enabling simulations of processes like defect movement in silicon more efficiently.

Contribution

The paper presents the dynamical activation-relaxation technique (DART), a novel method that selectively accelerates activated events in atomic systems without affecting thermal vibrations.

Findings

DART significantly speeds up defect dynamics in silicon.

The method maintains accuracy of activated process timing.

Applicable over a wide temperature range.

Abstract

The dynamics of many atomic systems is controlled by activated events taking place on a time scale which is long compared to that associated with thermal vibrations. This often places problems of interest outside the range of standard simulation methods such as molecular dynamics. We present here an algorithm, the dynamical activation-relaxation technique (DART), which slows down thermal vibrations, while leaving untouched the activated processes which constitute the long-time dynamics. As an example, we show that it is possible to accelerate considerably the dynamics of self-defects in a 1000-atom cell of c-Si over a wide range of temperatures.