Application of Genetic Algorithms in nanoscience: Cluster geometry optimization

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

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 proceeding › Conference 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 language	English
Title of host publication	APPLICATIONS OF EVOLUTIONARY COMPUTING, PROCEEDINGS
Editors	S Cagnoni, J Gottieb, E Hart, M Middendorf, GR Raidl
Place of Publication	BERLIN
Publisher	Springer-Verlag Berlin
Pages	92-101
Number of pages	10
ISBN (Print)	3-540-43432-1
Publication status	Published - 2002
Event	EvoWorkshops 2002 Conference - KINSALE, Ireland Duration: 3 Apr 2002 → 4 Apr 2002

Publication series

Name	LECTURE NOTES IN COMPUTER SCIENCE
Publisher	SPRINGER-VERLAG BERLIN
Volume	2279
ISSN (Print)	0302-9743

Conference

Conference	EvoWorkshops 2002 Conference
Country/Territory	Ireland
City	KINSALE
Period	3/04/02 → 4/04/02

Keywords

POTENTIALS

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Johnston, RL., Mortimer-Jones, TV., Roberts, C., Darby, S., & Manby, FR. (2002). Application of Genetic Algorithms in nanoscience: Cluster geometry optimization. In S. Cagnoni, J. Gottieb, E. Hart, M. Middendorf, & GR. Raidl (Eds.), APPLICATIONS OF EVOLUTIONARY COMPUTING, PROCEEDINGS (pp. 92-101). (LECTURE NOTES IN COMPUTER SCIENCE; Vol. 2279). Springer-Verlag Berlin.

@inproceedings{270a0974a0f34324bfc9d217477d251a,

title = "Application of Genetic Algorithms in nanoscience: Cluster geometry optimization",

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.",

keywords = "POTENTIALS",

author = "RL Johnston and TV Mortimer-Jones and C Roberts and S Darby and FR Manby",

year = "2002",

language = "English",

isbn = "3-540-43432-1",

series = "LECTURE NOTES IN COMPUTER SCIENCE",

publisher = "Springer-Verlag Berlin",

pages = "92--101",

editor = "S Cagnoni and J Gottieb and E Hart and M Middendorf and GR Raidl",

booktitle = "APPLICATIONS OF EVOLUTIONARY COMPUTING, PROCEEDINGS",

note = "EvoWorkshops 2002 Conference ; Conference date: 03-04-2002 Through 04-04-2002",

}

Johnston, RL, Mortimer-Jones, TV, Roberts, C, Darby, S & Manby, FR 2002, Application of Genetic Algorithms in nanoscience: Cluster geometry optimization. in S Cagnoni, J Gottieb, E Hart, M Middendorf & GR Raidl (eds), APPLICATIONS OF EVOLUTIONARY COMPUTING, PROCEEDINGS. LECTURE NOTES IN COMPUTER SCIENCE, vol. 2279, Springer-Verlag Berlin, BERLIN, pp. 92-101, EvoWorkshops 2002 Conference, KINSALE, Ireland, 3/04/02.

Application of Genetic Algorithms in nanoscience: Cluster geometry optimization. / Johnston, RL; Mortimer-Jones, TV; Roberts, C et al.
APPLICATIONS OF EVOLUTIONARY COMPUTING, PROCEEDINGS. ed. / S Cagnoni; J Gottieb; E Hart; M Middendorf; GR Raidl. BERLIN: Springer-Verlag Berlin, 2002. p. 92-101 (LECTURE NOTES IN COMPUTER SCIENCE; Vol. 2279).

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

TY - GEN

T1 - Application of Genetic Algorithms in nanoscience: Cluster geometry optimization

AU - Johnston, RL

AU - Mortimer-Jones, TV

AU - Roberts, C

AU - Darby, S

AU - Manby, FR

PY - 2002

Y1 - 2002

N2 - 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.

AB - 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.

KW - POTENTIALS

M3 - Conference Contribution (Conference Proceeding)

SN - 3-540-43432-1

T3 - LECTURE NOTES IN COMPUTER SCIENCE

SP - 92

EP - 101

BT - APPLICATIONS OF EVOLUTIONARY COMPUTING, PROCEEDINGS

A2 - Cagnoni, S

A2 - Gottieb, J

A2 - Hart, E

A2 - Middendorf, M

A2 - Raidl, GR

PB - Springer-Verlag Berlin

CY - BERLIN

T2 - EvoWorkshops 2002 Conference

Y2 - 3 April 2002 through 4 April 2002

ER -

Application of Genetic Algorithms in nanoscience: Cluster geometry optimization

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