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

Normand Mousseau·G. T. Barkema
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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.

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Normand Mousseau, G. T. Barkema. 2003-10-17. Efficient sampling in complex materials at finite temperature: the thermodynamically-weighted activation-relaxation technique. https://arxiv.org/abs/cond-mat/0310422

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