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

Lee, Kuyho (author)
Kelkkanen, André, 1984 (author)
Chalmers tekniska högskola,Chalmers University of Technology
Berland, Kristian, 1983 (author)
Chalmers tekniska högskola,Chalmers University of Technology
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Andersson, Stig, 1941 (author)
Gothenburg University,Göteborgs universitet,Institutionen för fysik (GU),Department of Physics (GU),University of Gothenburg
Langreth, David C. (author)
Schröder, Elsebeth, 1966 (author)
Chalmers tekniska högskola,Chalmers University of Technology
Lundqvist, Bengt, 1938 (author)
Chalmers tekniska högskola,Chalmers University of Technology
Hyldgaard, Per, 1964 (author)
Chalmers tekniska högskola,Chalmers University of Technology
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 (creator_code:org_t)
2011
2011
English.
In: Physical Review B. - 1098-0121. ; 84, s. 193408-
  • Journal article (peer-reviewed)
Abstract Subject headings
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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.

Subject headings

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
NATURVETENSKAP  -- Fysik -- Annan fysik (hsv//swe)
NATURAL SCIENCES  -- Physical Sciences -- Other Physics Topics (hsv//eng)
TEKNIK OCH TEKNOLOGIER  -- Annan teknik -- Övrig annan teknik (hsv//swe)
ENGINEERING AND TECHNOLOGY  -- Other Engineering and Technologies -- Other Engineering and Technologies not elsewhere specified (hsv//eng)
NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)
NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

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