An Improved Real--Space Genetic Algorithm for Crystal Structure and Polymorph Prediction

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dc.creatorAbraham, N. L.
dc.creatorProbert, M. I. J.
dc.date2008-05-09
dc.date.accessioned2026-07-07T09:38:11Z
dc.date.available2026-07-07T09:38:11Z
dc.descriptionExisting 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 (GA) 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.
dc.description6 pages, 9 figures
dc.identifierhttps://arxiv.org/abs/0805.1418
dc.identifierhttp://arxiv.org/abs/0805.1418
dc.identifierPhysical Review B 77, 134117 2008
dc.identifierdoi:10.1103/PhysRevB.77.134117
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/160720
dc.subjectMaterials Science
dc.titleAn Improved Real--Space Genetic Algorithm for Crystal Structure and Polymorph Prediction
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