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Improved real-space genetic algorithm for crystal structure and polymorph prediction

Abraham, N. L. and Probert, M. I. J. (orcid.org/0000-0002-1130-9316) (2008) Improved real-space genetic algorithm for crystal structure and polymorph prediction. Physical Review B. 134117. pp. 1-6. ISSN 1550-235X

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Existing genetic algorithms for crystal structure and polymorph prediction can suffer from stagnation during evolution, with a consequent loss of efficiency and accuracy. An improved genetic algorithm is introduced herein which penalizes similar structures and so enhances structural diversity in the population at each generation. This is shown to improve the quality of results found for the theoretical prediction of simple model crystal structures. In particular, this method is demonstrated to find three new zero-temperature phases of the Dzugutov potential that have not been previously reported.

Item Type: Article
Copyright, Publisher and Additional Information: © 2008 American Physical Society. This is an author produced version of a paper published in Physical Review B. Uploaded in accordance with the publisher's self-archiving policy.
Keywords: PHASE,Condensed Matter Physics
Institution: The University of York
Academic Units: The University of York > Physics (York)
Depositing User: Sherpa Assistant
Date Deposited: 10 Jul 2008 08:28
Last Modified: 22 Mar 2016 22:20
Published Version: http://dx.doi.org/10.1103/PhysRevB.77.134117
Status: Published
Refereed: Yes
Related URLs:
URI: http://eprints.whiterose.ac.uk/id/eprint/4047

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