A genetic algorithm for the structural optimization of Morse clusters

Chris Roberts, Roy L. Johnston, Nicholas T. Wilson

Research output: Contribution to journalArticlepeer-review

117 Citations (Scopus)

Abstract

This article describes the application of a genetic algorithm for the structural optimization of 19 50-atom clusters bound by medium-range and short-range Morse pair potentials. The GA is found to be efficient and reliable for finding the geometries corresponding to the previously published global minima [Doye JPK, Wales DJ (1997) J Chem Soc Faraday Trans 93: 4233]. Using the genetic algorithm, only a relatively small number of energy evaluations and minimizations are required to find the global minima. By contrast, a simple random search algorithm often cannot find the global minima of the larger clusters, even after many thousands of searches.

Original languageEnglish
Pages (from-to)123-130
Number of pages8
JournalTheoretical Chemistry Accounts
Volume104
Issue number2
DOIs
Publication statusPublished - 1 Jan 2000

Keywords

  • Clusters
  • Genetic algorithms
  • Global minimization
  • Morse potential

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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