Evaluation of a density functional with account of van der Waals forces using experimental data of H2 physisorption on Cu(111)
Artikel i vetenskaplig tidskrift, 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.
Författare
Kuyho Lee
André Kelkkanen
Chalmers, Teknisk fysik, Elektronikmaterial
Kristian Berland
Chalmers, Teknisk fysik, Elektronikmaterial
Stig Andersson
Göteborgs universitet
David C. Langreth
Elsebeth Schröder
Chalmers, Mikroteknologi och nanovetenskap, Kvantkomponentfysik
Bengt Lundqvist
Chalmers, Teknisk fysik, Elektronikmaterial
Chalmers, Teknisk fysik, Material- och ytteori
Per Hyldgaard
Chalmers, Teknisk fysik, Elektronikmaterial
Physical Review B - Condensed Matter and Materials Physics
24699950 (ISSN) 24699969 (eISSN)
Vol. 84 193408-Styrkeområden
Nanovetenskap och nanoteknik
Energi
Materialvetenskap
Ämneskategorier
Övrig annan teknik
Annan fysik
Teoretisk kemi
Den kondenserade materiens fysik
Fundament
Grundläggande vetenskaper
DOI
10.1103/PhysRevB.84.193408