Thermodynamics and the Global Optimization of Lennard-Jones clusters

Jonathan Doye; David Wales; Mark Miller

doi:10.1063/1.477477

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arXiv · cond-mat/9806020

Thermodynamics and the Global Optimization of Lennard-Jones clusters

Jonathan Doye·David Wales·Mark Miller

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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.

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Jonathan Doye, David Wales, Mark Miller. 1998-06-01. Thermodynamics and the Global Optimization of Lennard-Jones clusters. https://doi.org/10.1063/1.477477

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