Thermodynamics and the Global Optimization of Lennard-Jones clusters
Statistical Mechanics
2007-05-23 v1 Atomic and Molecular Clusters
Abstract
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
Cite
@article{arxiv.cond-mat/9806020,
title = {Thermodynamics and the Global Optimization of Lennard-Jones clusters},
author = {Jonathan Doye and David Wales and Mark Miller},
journal= {arXiv preprint arXiv:cond-mat/9806020},
year = {2007}
}
Comments
13 pages, 13 figures, revtex