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.
| Original language | English |
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| Journal | Physical Review B (Condensed Matter and Materials Physics) |
| Publication date | 2011 |
| Volume | 84 |
| Journal number | 19 |
| Pages | 193408 |
| ISSN | 1098-0121 |
| DOIs | |
| State | Published |
Bibliographical note
©2011 American Physical Society
| Citations | Web of Science® Times Cited: 12 |
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