Efficient tight-binding Monte Carlo structural sampling of complex materials

Details Efficient tight-binding Monte Carlo structural sampling of complex materials Efficient tight-binding Monte Carlo structural sampling of complex materials

2000-12-16

arxiv.org/abs/cond-mat/0012310v1

Physics

Condensed Matter

Statistical Mechanics

5 pages including 3 postscript figures

Scientific paper

10.1209/epl/i2001-00536-9

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.

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