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

N. L. Abraham, M. I. J. Probert

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish
Article number134117
Pages (from-to)1-6
Number of pages6
JournalPhysical Review B
Issue number13
Publication statusPublished - 30 Apr 2008

Bibliographical note

© 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.



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