Efficient tight-binding Monte Carlo structural sampling of complex   materials
  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. 
Parthapratim Biswas (Utrecht Univ.), G.T. Barkema (Utrecht Univ.),   Normand Mousseau (Ohio Univ.), W.F. van der Weg (Utrech...