Structure prediction based on ab initio simulated annealing

The prediction of possible crystal structures, with the type of atoms as the only input, has become a fast growing field of research. The general approach consists of the global exploration of the energy landscape of the chemical system, with typical methods being simulated annealing or genetic algorithms. In the case of simulated annealing, combinations of model potentials and ab initio calculations for the energy evaluation are state of the art. Only very recently, the possibility of simulated annealing based on ab initio calculations at all stages of the calculations has become feasible. This article summarizes the recent developments in this area.