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Thermodynamics and the global optimization of Lennard-Jones 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 LJ38 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 transform...

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Publication status:
Published

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Publisher copy:
10.1063/1.477477

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
JOURNAL OF CHEMICAL PHYSICS
Volume:
109
Issue:
19
Pages:
8143-8153
Publication date:
1998-11-15
DOI:
ISSN:
0021-9606
URN:
uuid:2064797e-01c5-4a53-a492-7a60efcee8bb
Source identifiers:
36803
Local pid:
pubs:36803
Language:
English

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