Search: onr:"swepub:oai:gup.ub.gu.se/148650" >
Evaluation of a den...
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
-
show more...
-
- 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
-
show less...
-
(creator_code:org_t)
- 2011
- 2011
- English.
-
In: Physical Review B. - 1098-0121. ; 84, s. 193408-
- Related links:
-
https://gup.ub.gu.se... (primary) (free)
-
show more...
-
http://publications.... (primary) (free)
-
https://gup.ub.gu.se...
-
https://doi.org/10.1...
-
https://research.cha...
-
show less...
Abstract
Subject headings
Close
- 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)
Publication and Content Type
- ref (subject category)
- art (subject category)
Find in a library
To the university's database
- By the author/editor
-
Lee, Kuyho
-
Kelkkanen, André ...
-
Berland, Kristia ...
-
Andersson, Stig, ...
-
Langreth, David ...
-
Schröder, Elsebe ...
-
show more...
-
Lundqvist, Bengt ...
-
Hyldgaard, Per, ...
-
show less...
- About the subject
-
- NATURAL SCIENCES
-
NATURAL SCIENCES
-
and Physical Science ...
-
and Condensed Matter ...
-
- NATURAL SCIENCES
-
NATURAL SCIENCES
-
and Physical Science ...
-
and Other Physics To ...
-
- ENGINEERING AND TECHNOLOGY
-
ENGINEERING AND ...
-
and Other Engineerin ...
-
and Other Engineerin ...
-
- NATURAL SCIENCES
-
NATURAL SCIENCES
-
and Chemical Science ...
-
and Theoretical Chem ...
- Articles in the publication
-
Physical Review ...
-
Physical Review ...
- By the university
-
University of Gothenburg
-
Chalmers University of Technology