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The structure of atomic and molecular clusters, optimised using classical potentials
journal contribution
posted on 2006-10-16, 08:48 authored by M.M. Ali, Roger Smith, Steven HobdayThe 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 bytesCitation
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. 451-464Publisher
© ElsevierPublication date
2006Notes
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#descriptionISSN
0010-4655Language
- en