Computationally efficient algorithm in cluster geometry optimization
Kanchan Sarkar, Shankar Prasad Bhattacharyya · AIP conference proceedings · 2013
A simple adaptive heuristic to optimize the geometries of clusters of charged particles or atoms and find the global minimum energy configurations has been proposed. The approach uses random mutations of one single configuration and accepts moves that decrease the energy. Mutation probability and mutation intensity are allowed to evolve adaptively.