Evaluation of a density functional with account of van der Waals forces using experimental data of H2 physisorption on Cu(111)
Publication: Research - peer-review › Journal article – Annual report year: 2011
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.
|Journal||Physical Review B (Condensed Matter and Materials Physics)|
|State||Published - 2011|
©2011 American Physical Society
|Citations||Web of Science® Times Cited: 33|
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