Evaluation of a density functional with account of van der Waals forces using experimental data of H 2 physisorption on Cu(111)

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-DF...

Full description

Saved in:
Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2011-11, Vol.84 (19), Article 193408
Main Authors: Lee, Kyuho, Kelkkanen, André K., Berland, Kristian, Andersson, Stig, Langreth, David C., Schröder, Elsebeth, Lundqvist, Bengt I., Hyldgaard, Per
Format: Article
Language:English
Subjects:
Annan fysik
Condensed Matter Physics
Den kondenserade materiens fysik
Other Engineering and Technologies not elsewhere specified
Other Physics Topics
Teoretisk kemi
Theoretical Chemistry
Övrig annan teknik
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.84.193408