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Global optimization and finite temperature simulations of atomic clusters: Use of Xe<inf>n</inf>Ar<inf>m</inf> clusters as test systems

Munro, LJ and Tharrington, A and Jordan, KD (2002) Global optimization and finite temperature simulations of atomic clusters: Use of Xe<inf>n</inf>Ar<inf>m</inf> clusters as test systems. Computer Physics Communications, 145 (1). 1 - 23. ISSN 0010-4655

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Abstract

The large potential energy barriers separating local minima on the potential energy surface of cluster systems pose serious problems for optimization and simulation methods. This article discusses algorithms for dealing with these problems. Lennard-Jones clusters are used to illustrate the important issues. In addition, the complexities in going from one-component to binary Lennard-Jones clusters are explored. © 2001 Elsevier Science B.V. All rights reserved.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Munro, LJ
Tharrington, A
Jordan, KDjordan@pitt.eduJORDAN
Date: 1 May 2002
Date Type: Publication
Journal or Publication Title: Computer Physics Communications
Volume: 145
Number: 1
Page Range: 1 - 23
DOI or Unique Handle: 10.1016/s0010-4655(01)00430-1
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 0010-4655
Date Deposited: 29 Mar 2013 16:14
Last Modified: 02 Feb 2019 15:56
URI: http://d-scholarship.pitt.edu/id/eprint/17963

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