Thermodynamics and the Global Optimization of Lennard-Jones clusters

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dc.creatorDoye, Jonathan
dc.creatorWales, David
dc.creatorMiller, Mark
dc.date1998-06-01
dc.date.accessioned2026-07-07T03:10:44Z
dc.date.available2026-07-07T03:10:44Z
dc.descriptionTheoretical 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.
dc.description13 pages, 13 figures, revtex
dc.identifierhttps://arxiv.org/abs/cond-mat/9806020
dc.identifierhttp://arxiv.org/abs/cond-mat/9806020
dc.identifierJ. Chem. Phys., 109, 8143-8153 (1998)
dc.identifierdoi:10.1063/1.477477
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/28319
dc.subjectStatistical Mechanics
dc.subjectAtomic and Molecular Clusters
dc.titleThermodynamics and the Global Optimization of Lennard-Jones clusters
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