Global optimization of binary Lennard-Jones clusters
In this paper we present our experience with the optimization of atomic clusters under the binary Lennard-Jones potential. This is a generalization of the single atom type Lennard-Jones model to the case in which atoms of two different types (and 'sizes') interact within the same cluster. This problem has a combinatorial structure which increases complexity and requires strategies to be revised in order to take into account such new aspects. Our approach has been a very effective one: we have been able not only to confirm most putative optima listed in the Cambridge Cluster Database, but also to find 95 improved solutions.
optimization binary lennard-jones cluster cambridge cluster database population basin hopping morse potential