Simulated annealing and the topology of the potential energy surface of Lennard-Jones clusters

Low-energy configurations of atomic clusters held together by Lennard-Jones (LJ) interactions are determined by simulated annealing. Using a combination of quenches and annealings at various cooling rates the topology of the potential energy surface is elucidated and the probability of convergence to the global minimum is analyzed. An understanding of this phenomenon is relevant to glass formation, protein folding, and other problems with competing minima.