Global Optima of Lennard-Jones Clusters

This paper summarizes the current state of knowledge concerning putative global minima of the potential energy function for Lennard-Jones clusters, an intensely studied molecular conformation problem. Almost all known exceptions to global optimality of the well-known Northby multilayer icosahedral conformations for microclusters are shown to be minor variants of that geometry. The truly exceptional case of face-centered cubic lattice conformations is examined and connections are made with the macrocluster problem. Several types of algorithms and their limitations are explored, and a new variation on the growth sequence idea is presented and shown to be effective for both small and large clusters.