Switching between OPTX and PBE exchange functionals

DOI10.3233/JCM-2009-0230MaRDI QIDQ3181673zbMATH OpenOpenAlexWikidataFDO

Authors Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt

Publication date 12 October 2009

Published in Journal of Computational Methods in Sciences and Engineering (Search for Journal in Brave)

Full work available at URL https://doi.org/10.3233/jcm-2009-0230

zbMATH Keywords

exchange functionalreaction barrierspin-state energy

Mathematics Subject Classification ID

Molecular physics (81V55) Statistical mechanics of solids (82D20)

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