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Efficient tight-binding Monte Carlo structural sampling of complex materials

Parthapratim Biswas·G. T. Barkema·Normand Mousseau·W. F. van der Weg
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Abstract

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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BibTeXRIS

Parthapratim Biswas, G. T. Barkema, Normand Mousseau, W. F. van der Weg. 2000-12-16. Efficient tight-binding Monte Carlo structural sampling of complex materials. https://doi.org/10.1209/epl%2Fi2001-00536-9

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