An energy-based perturbation and a taboo strategy for improving the searching ability of stochastic structural optimization methods

An energy-based perturbation and a new idea of taboo strategy are proposed for structural optimization and applied in a benchmark problem, i.e., the optimization of Lennard-Jones (LJ) clusters. It is proved that the energy-based perturbation is much better than the traditional random perturbation both in convergence speed and searching ability when it is combined with a simple greedy method. By tabooing the most wide-spread funnel instead of the visited solutions, the hit rate of other funnels can be significantly improved. Global minima of (LJ) clusters up to 200 atoms are found with high efficiency.