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  • Lee, Kuyho (author)

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

  • Article/chapterEnglish2011

Publisher, publication year, extent ...

  • 2011
  • electronicrdacarrier

Numbers

  • LIBRIS-ID:oai:gup.ub.gu.se/148650
  • https://gup.ub.gu.se/publication/148650URI
  • https://doi.org/10.1103/PhysRevB.84.193408DOI
  • https://research.chalmers.se/publication/148650URI

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  • Language:English

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  • Subject category:ref swepub-contenttype
  • Subject category:art swepub-publicationtype

Notes

  • 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.

Subject headings and genre

Added entries (persons, corporate bodies, meetings, titles ...)

  • Kelkkanen, André,1984Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)kelkkane (author)
  • Berland, Kristian,1983Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)berland (author)
  • Andersson, Stig,1941Gothenburg University,Göteborgs universitet,Institutionen för fysik (GU),Department of Physics (GU),University of Gothenburg(Swepub:gu)xandst (author)
  • Langreth, David C. (author)
  • Schröder, Elsebeth,1966Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)schroder (author)
  • Lundqvist, Bengt,1938Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)tfybil (author)
  • Hyldgaard, Per,1964Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)hyldgaar (author)
  • Chalmers tekniska högskolaInstitutionen för fysik (GU) (creator_code:org_t)

Related titles

  • In:Physical Review B84, s. 193408-1098-0121
  • In:Physical Review B - Condensed Matter and Materials Physics84, s. 193408-2469-99502469-9969

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