Journal of Chemical Physics, Vol.109, No.19, 8143-8153, 1998
Thermodynamics and the global optimization of Lennard-Jones clusters
Theoretical design of global optimization algorithms can profitably utilize recent statistical mechanical treatments of potential energy surfaces (PES's). Here we analyze the basin-hopping algorithm to explain its success in locating the global minima of Lennard-Jones (LJ) clusters, even those such as LJ(38) for which the PES has a multiple-funnel topography, where trapping in local minima with different morphologies is expected. We find that a key factor in overcoming trapping is the transformation applied to the PES which broadens the thermodynamic transitions. The global minimum then has a significant probability of occupation at temperatures where the free energy barriers between funnels are surmountable.
Keywords:POTENTIAL-ENERGY SURFACES, MONTE-CARLO, ATOMIC CLUSTERS;TSALLIS STATISTICS, GENETIC ALGORITHM, GEOMETRY OPTIMIZATION;SUPERCOOLED LIQUIDS, MOLECULAR-DYNAMICS, FINITE SYSTEMS;COEXISTENCE