A genetic algorithm for the structural optimization of Morse clusters

This article describes the application of a genetic algorithm for the struc tural optimization of 19-50-atom clusters bound by medium-range and short-r ange Morse pair potentials. The GA is found to be efficient and reliable fo r finding the geometries corresponding to the previously published global m inima [Doye JPK, Wales DJ (1997) J Chem Soc Faraday Trans 93: 4233]. Using the genetic algorithm, only a relatively small number of energy evaluations and minimizations are required to find the global minima. By contrast, a s imple random seal ch algorithm often cannot find the global minima of the l arger clusters, even after many thousands of searches.