5.6k citations · 11.1k across the 19 of their papers we have counts for
19 papers
van der Waals forces in density functional theory: The vdW-DF method
Kristian Berland, Valentino R. Cooper, Kyuho Lee +4
A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that l…
van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
Kristian Berland, Calvin A. Arter, Valentino R. Cooper +5
The theoretical description of sparse matter attracts much interest, in particular for those ground-state properties that can be described by density functional theory (DFT). One p…
Benchmarking van der Waals Density Functionals with Experimental Data: Potential Energy Curves for H2 Molecules on Cu(111), (100), and (110) Surfaces
Kyuho Lee, Kristian Berland, Mina Yoon +4
Detailed physisorption data from experiment for the H_2 molecule on low-index Cu surfaces challenge theory. Recently, density-functional theory (DFT) has been developed to account…
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…
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…
Atomic and molecular adsorption on transition-metal carbide (111) surfaces from density-functional theory: A trend study of surface electronic factors
Aleksandra Vojvodic, Carlo Ruberto, Bengt I. Lundqvist
This study explores atomic and molecular adsorption on a number of early transition-metal carbides (TMC's) by means of density-functional theory calculations. Trend studies are con…