Efficient tight-binding Monte Carlo structural sampling of complex materials
统计力学
2009-10-31 v1
摘要
While recent work towards the development of tight-binding and ab-initio algorithms has focused on molecular dynamics, Monte Carlo methods can often lead to better results with relatively little effort. We present here a multi-step Monte Carlo algorithm that makes use of the possibility of quickly evaluating local energies. For the thermalization of a 1000-atom configuration of {\it a}-Si, this algorithm gains about an order of magnitude in speed over standard molecular dynamics. The algorithm can easily be ported to a wide range of materials and can be dynamically optimized for a maximum efficiency.
引用
@article{arxiv.cond-mat/0012310,
title = {Efficient tight-binding Monte Carlo structural sampling of complex materials},
author = {Parthapratim Biswas and G. T. Barkema and Normand Mousseau and W. F. van der Weg},
journal= {arXiv preprint arXiv:cond-mat/0012310},
year = {2009}
}
备注
5 pages including 3 postscript figures