Efficient tight-binding Monte Carlo structural sampling of complex materials

P Biswas, G. T Barkema, N Mousseau, W. F. van der Weg
2001 Europhysics letters  
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
more » ... ily be ported to a wide range of materials and can be dynamically optimized for a maximum efficiency.
doi:10.1209/epl/i2001-00536-9 fatcat:drpnnf6ezjdgrpdhyzbxpvphm4