Pauling's rules guided Monte Carlo search (PAMCARS): a shortcut of predicting inorganic crystal structures

DOI10.1016/J.CPC.2020.107486zbMath1525.82028OpenAlexW3039863203MaRDI QIDQ6040143

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Publication date: 24 May 2023

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

Full work available at URL: https://doi.org/10.1016/j.cpc.2020.107486

zbMATH Keywords

Monte Carlocrystal structure predictionfirst principles calculationPauling's rules

Mathematics Subject Classification ID

Monte Carlo methods (65C05) Monte Carlo methods applied to problems in statistical mechanics (82M31)

Cites Work

• How to predict very large and complex crystal structures
• \texttt{XtalOpt}: an open-source evolutionary algorithm for crystal structure prediction
• USPEX-evolutionary crystal structure prediction
• The General Utility Lattice Program (<scp>GULP</scp>)

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