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

Publication: Research - peer-reviewJournal article – Annual report year: 2011

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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 and Materials Physics)
Publication date2011
Volume84
Issue19
Pages193408
ISSN1098-0121
DOIs
StatePublished

Bibliographical note

©2011 American Physical Society

CitationsWeb of Science® Times Cited: 21
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