Switching between OPTX and PBE exchange functionals

DOI10.3233/JCM-2009-0230zbMath1180.82115OpenAlexW1457051021WikidataQ63987525 ScholiaQ63987525MaRDI QIDQ3181673

F. Matthias Bickelhaupt, Marcel Swart, Miquel Solà

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

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

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