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

Access to Document

10.1007/s002140000117

Cite this

@article{940263ac789a42efb8cc23984575ebbb,

title = "A genetic algorithm for the structural optimization of Morse clusters",

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.",

keywords = "Clusters, Genetic algorithms, Global minimization, Morse potential",

author = "Chris Roberts and Johnston, {Roy L.} and Wilson, {Nicholas T.}",

year = "2000",

month = jan,

day = "1",

doi = "10.1007/s002140000117",

language = "English",

volume = "104",

pages = "123--130",

journal = "Theoretical Chemistry Accounts",

issn = "1432-881X",

publisher = "Springer",

number = "2",

}

TY - JOUR

T1 - A genetic algorithm for the structural optimization of Morse clusters

AU - Roberts, Chris

AU - Johnston, Roy L.

AU - Wilson, Nicholas T.

PY - 2000/1/1

Y1 - 2000/1/1

N2 - 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.

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

UR - http://www.scopus.com/inward/record.url?scp=0034386271&partnerID=8YFLogxK

U2 - 10.1007/s002140000117

DO - 10.1007/s002140000117

M3 - Article

AN - SCOPUS:0034386271

SN - 1432-881X

VL - 104

SP - 123

EP - 130

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

IS - 2

ER -

A genetic algorithm for the structural optimization of Morse clusters

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Fingerprint

Cite this