Application of Genetic Algorithms in nanoscience: Cluster geometry optimization

RL Johnston*, TV Mortimer-Jones, C Roberts, S Darby, FR Manby

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference Contribution (Conference Proceeding)

Abstract

An account is presented of the design and application of Genetic Algorithms for the geometry optimization (energy minimization) of clusters and nanoparticles, where the interactions between atoms, ions or molecules are described by a variety of potential energy functions (force fields). A detailed description is presented of the Birmingham Cluster Genetic Algorithm Program, developed in our group, and two specific applications are highlighted: the use of a GA to optimize the geometry and atom distribution in mixed Cu-Au clusters; and the use of an energy predator in an attempt to identify the lowest six isomers Of C-40.

Original languageEnglish
Title of host publicationAPPLICATIONS OF EVOLUTIONARY COMPUTING, PROCEEDINGS
EditorsS Cagnoni, J Gottieb, E Hart, M Middendorf, GR Raidl
Place of PublicationBERLIN
PublisherSpringer-Verlag Berlin
Pages92-101
Number of pages10
ISBN (Print)3-540-43432-1
Publication statusPublished - 2002
EventEvoWorkshops 2002 Conference - KINSALE, Ireland
Duration: 3 Apr 20024 Apr 2002

Publication series

NameLECTURE NOTES IN COMPUTER SCIENCE
PublisherSPRINGER-VERLAG BERLIN
Volume2279
ISSN (Print)0302-9743

Conference

ConferenceEvoWorkshops 2002 Conference
CountryIreland
CityKINSALE
Period3/04/024/04/02

Keywords

  • POTENTIALS

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