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  • Lee, Kuyho, et al. (author)
  • Evaluation of a density functional with account of van der Waals forces using experimental data of H2 physisorption on Cu(111)
  • 2011
  • In: Physical Review B. - 1098-0121. ; 84, s. 193408-
  • Journal article (peer-reviewed)abstract
    • 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.
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