A genetic algorithm for the structural optimization of Morse clusters

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

doi:10.1007/s002140000117

A genetic algorithm for the structural optimization of Morse clusters

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

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	123-130
Number of pages	8
Journal	Theoretical Chemistry Accounts
Volume	104
Issue number	2
DOIs	https://doi.org/10.1007/s002140000117
Publication status	Published - 1 Jan 2000

Keywords

Clusters
Genetic algorithms
Global minimization
Morse potential

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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10.1007/s002140000117

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AB - 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.

KW - Clusters

KW - Genetic algorithms

KW - Global minimization

KW - Morse potential

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JF - Theoretical Chemistry Accounts

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ER -

A genetic algorithm for the structural optimization of Morse clusters

Abstract

Keywords

ASJC Scopus subject areas

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