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cond-mat.mtrl-sci2011★ 48 cited
Evaluation of New Density Functional with Account of van der Waals Forces by Use of Experimental H2 Physisorption Data on Cu(111)
Kyuho Lee, André K Kelkkanen, Kristian Berland +5
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 al…
cond-mat.mtrl-sci2011
Ab initio van der Waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like
Andreas Møgelhøj, André Kelkkanen, K. Thor Wikfeldt +7
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new e…