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 Laboratory

Kristian Berland

Chalmers, Applied Physics, Electronics Material and Systems Laboratory

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 Laboratory

Chalmers, Applied Physics, Materials and Surface Theory

Per Hyldgaard

Chalmers, Applied Physics, Electronics Material and Systems Laboratory

Physical Review B - Condensed Matter and Materials Physics

1098-0121 (ISSN)

Vol. 84 193408-

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

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

More information

Created

10/7/2017