Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms

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dc.creatorWales, David
dc.creatorDoye, Jonathan
dc.date1998-03-27
dc.date.accessioned2026-07-07T03:10:14Z
dc.date.available2026-07-07T03:10:14Z
dc.descriptionWe describe a global optimization technique using `basin-hopping' in which the potential energy surface is transformed into a collection of interpenetrating staircases. This method has been designed to exploit the features which recent work suggests must be present in an energy landscape for efficient relaxation to the global minimum. The transformation associates any point in configuration space with the local minimum obtained by a geometry optimization started from that point, effectively removing transition state regions from the problem. However, unlike other methods based upon hypersurface deformation, this transformation does not change the global minimum. The lowest known structures are located for all Lennard-Jones clusters up to 110 atoms, including a number that have never been found before in unbiased searches.
dc.description8 pages, 3 figures, revtex
dc.identifierhttps://arxiv.org/abs/cond-mat/9803344
dc.identifierhttp://arxiv.org/abs/cond-mat/9803344
dc.identifierJ. Phys. Chem. A 101, 5111-5116 (1997)
dc.identifierdoi:10.1021/jp970984n
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/28176
dc.subjectCondensed Matter
dc.subjectAtomic and Molecular Clusters
dc.titleGlobal Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
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