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.
Bibliographical note©2011 American Physical Society
Lee, K., Kelkkanen, K. A., Berland, K., Andersson, S., Langreth, D. C., Schröder, E., Lundqvist, B., & Hyldgaard, P. (2011). Evaluation of a density functional with account of van der Waals forces using experimental data of H2 physisorption on Cu(111). Physical Review B Condensed Matter, 84(19), 193408. https://doi.org/10.1103/PhysRevB.84.193408