Optimizing Metropolis Monte Carlo simulations of semiconductors Original Research Article

A new algorithm to accelerate Metropolis Monte Carlo simulations of semiconductors and other covalent materials is presented. The algorithm explores a usually missed side opportunity that appears when the Linked Cell and Verlet Neighbor List algorithms are combined. The central idea is quite general, and can be used to accelerate calculations other than Metropolis Monte Carlo with a variety of potentials. Tersoff potential is used throughout this study. Some more trivial optimizations, specific to the Tersoff potential, are also reviewed.