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

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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.
4 pages, 4 postscript figures

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Materials Science

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http://salesiana.dossiersoluciones.com/handle/123456789/22477

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/cond-mat/0310422
 http://arxiv.org/abs/cond-mat/0310422

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arXiv