Efficient tight-binding Monte Carlo structural sampling of complex materials

While recent work towards the development of tight-binding and ab initio al gorithms has focused on molecular dynamics, Monte Carlo methods can often l ead to better results with relatively little effort. We present here a mult i-step Monte Carlo algorithm that makes use of the possibility of quickly e valuating local energies. For the thermalization of a 1000-atom configurati on 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 r ange of materials and can be dynamically optimized for a maximum efficiency .