Diffusion equation and distance scaling methods of global optimization: applications to crystal structure prediction

The crystal structures of the hexasulfur and benzene molecules were predicted using the diffusion equation method and the distance scaling method. Both methods are used for global minimization and are based on smoothing transformations of the original potential energy surface, which remove all irrelevant local minima. The remaining minima are traced back to the original potential energy surface during the reversing procedure in which the transformations are incrementally removed.