Evaluation of a density functional with account of van der Waals forces using experimental data of H2 physisorption on Cu(111)

Kyuho Lee, Kari André Kelkkanen, Kristian Berland, Stig Andersson, David C. Langreth, Elsebeth Schröder, Bengt Lundqvist, Per Hyldgaard

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Abstract

Detailed experimental data for physisorption potential-energy curves of H2 on low-indexed faces of Cu challenge theory. Recently, density-functional theory has been developed to also account for nonlocal correlation effects, including van der Waals forces. We show that one functional, denoted vdW-DF2, gives a potential-energy curve promisingly close to the experiment-derived physisorption-energy curve. The comparison also gives indications for further improvements of the functionals.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume84
Issue number19
Pages (from-to)193408
ISSN0163-1829
DOIs
Publication statusPublished - 2011

Bibliographical note

©2011 American Physical Society

Cite this

Lee, K., Kelkkanen, K. A., Berland, K., Andersson, S., Langreth, D. C., Schröder, E., Lundqvist, B., & Hyldgaard, P. (2011). Evaluation of a density functional with account of van der Waals forces using experimental data of H2 physisorption on Cu(111). Physical Review B Condensed Matter, 84(19), 193408. https://doi.org/10.1103/PhysRevB.84.193408