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

2003/10/17 by Normand Mousseau, G. T. Barkema, Mousseau, Normand +1
Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.cond-mat/0310422

4 pages, 4 postscript figures

arxiv created 2003/10/17 · arxiv updated 2009/12/01

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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