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 2469-9969
Abstract
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.
Metadata
Item Type: | Article |
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Authors/Creators: |
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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 |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Physics (York) |
Funding Information: | Funder Grant number EPSRC EP/F036884/1 |
Depositing User: | Sherpa Assistant |
Date Deposited: | 10 Jul 2008 08:28 |
Last Modified: | 05 Jan 2025 00:05 |
Published Version: | https://doi.org/10.1103/PhysRevB.77.134117 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1103/PhysRevB.77.134117 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:4047 |