How to predict very large and complex crystal structures

DOI10.1016/j.cpc.2010.06.007zbMath1219.82179OpenAlexW2034942401MaRDI QIDQ536976

Artem R. Oganov, Andriy O. Lyakhov, Mario Valle

Publication date: 31 May 2011

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2010.06.007

zbMATH Keywords

global optimizationgenetic algorithmsorder parametergenetic driftevolutionary algorithmscrystal structure predictionfingerprint function

Mathematics Subject Classification ID

Related Items (4)

Pauling's rules guided Monte Carlo search (PAMCARS): a shortcut of predicting inorganic crystal structures ⋮ On the Hardness of Energy Minimisation for Crystal Structure Prediction ⋮ Optimizing Atomic Structures through Geno-Mathematical Programming ⋮ On the Hardness of Energy Minimisation for Crystal Structure Prediction*

Cites Work

• USPEX-evolutionary crystal structure prediction
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