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The structure of atomic and molecular clusters, optimised using classical potentials

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journal contribution
posted on 16.10.2006, 08:48 by M.M. Ali, Roger SmithRoger Smith, Steven Hobday
The problem of the determination of the minimum energy configuration of an arrangement of N point particles under the interaction of their interatomic forces is discussed. The interatomic forces are described by classical many body potentials. Different optimisation methods are considered, multi level single link, topographical differential evolution and a genetic algorithm but it is shown that genetic algorithms combined with an efficient local optimisation method is especially quick and reliable for this task. In addition to comparing some different optimisation methods, the structures of clusters of atoms described by interatomic potential functions containing up to a few hundred atoms are calculated including some with some special symmetries. A number of applications are given including covalent carbon and silicon clusters, close-packed structures such as argon and silver and the two-component carbon-hydrogen system.

History

School

  • Science

Department

  • Mathematical Sciences

Pages

2021069 bytes

Citation

ALI, M.M., SMITH, R. and HOBDAY, S., 2006. The structure of atomic and molecular clusters, optimised using classical potentials. Computer Physics Communications, 175, pp. 451-464

Publisher

© Elsevier

Publication date

2006

Notes

This article was published in the journal Computer Physics Communications [© Elsevier] and is also available at: http://www.elsevier.com/wps/find/journaldescription.cws_home/706710/description#description

ISSN

0010-4655

Language

en