Global optimization and finite temperature simulations of atomic clusters: Use of Xe<inf>n</inf>Ar<inf>m</inf> clusters as test systems

The large potential energy barriers separating local minima on the potential energy surface of cluster systems pose serious problems for optimization and simulation methods. This article discusses algorithms for dealing with these problems. Lennard-Jones clusters are used to illustrate the important issues. In addition, the complexities in going from one-component to binary Lennard-Jones clusters are explored. © 2001 Elsevier Science B.V. All rights reserved