Volume 56, Number 3, November 2001
|Page(s)||427 - 433|
|Section||Condensed matter: electronic structure, electrical, magnetic, and optical properties|
|Published online||01 December 2003|
Efficient tight-binding Monte Carlo structural sampling of complex materials
Debye Institute, Utrecht University Princetonplein
5, 3508 TA Utrecht, The Netherlands
2 Theoretical Physics, Utrecht University Leuvenlaan 4, 3584 CE Utrecht, The Netherlands
3 Department of Physics and Astronomy and CMSS, Ohio University Athens, OH 45701, USA
Accepted: 26 July 2001
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 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.
PACS: 71.55.Jv – Disordered structures; amorphous and glassy solids / 61.43.Dq – Amorphous semiconductors, metals, and alloys
© EDP Sciences, 2001
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