Evaluation of a density functional with account of van der Waals forces using experimental data of H2 physisorption on Cu(111)
Journal article, 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.
Author
Kuyho Lee
André Kelkkanen
Chalmers, Applied Physics, Electronics Material and Systems
Kristian Berland
Chalmers, Applied Physics, Electronics Material and Systems
Stig Andersson
University of Gothenburg
David C. Langreth
Elsebeth Schröder
Chalmers, Microtechnology and Nanoscience (MC2), Quantum Device Physics
Bengt Lundqvist
Chalmers, Applied Physics, Electronics Material and Systems
Chalmers, Applied Physics, Materials and Surface Theory
Per Hyldgaard
Chalmers, Applied Physics, Electronics Material and Systems
Physical Review B - Condensed Matter and Materials Physics
24699950 (ISSN) 24699969 (eISSN)
Vol. 84 193408-Areas of Advance
Nanoscience and Nanotechnology
Energy
Materials Science
Subject Categories
Other Engineering and Technologies not elsewhere specified
Other Physics Topics
Theoretical Chemistry
Condensed Matter Physics
Roots
Basic sciences
DOI
10.1103/PhysRevB.84.193408