Accelerated dynamics with the dynamical activation-relaxation technique

2004/04/06 by G. T. Barkema, Barkema, G. T., Normand Mousseau +1
Engineering · Physics and Astronomy · #FOS: Physical sciences #Force Microscopy Techniques and Applications #Materials Science (cond-mat.mtrl-sci) #Semiconductor materials and interfaces #Silicon and Solar Cell Technologies #Soft Condensed Matter (cond-mat.soft) #cond-mat.mtrl-sci #cond-mat.soft

paper · pdf · doi:10.48550/arxiv.cond-mat/0404128

4 pages, 2 figures

arxiv created 2004/04/06 · openalex publication_date 2004/04/06 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

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.

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