Abstract
Van der Waals interactions are a phenomenon where charge fluctuations in one part of a system correlate with fluctuations in another, resulting in an attractive force. Such interactions are thus a truly nonlocal correlation effect. While the full—albeit unknown—density functional does include these interactions, standard local and semilocal density functionals cannot account for these nonlocal effects by construction and yield qualitatively erroneous predictions. The simplest expression of a nonlocal functional of the density ρ(r) takes the form ∫d3rd3r′ρ(r)ϕ(r,r′)ρ(r′), but it was not until the end of the last century that the means to find a physically motivated, general, and transferable kernel ϕ emerged. The present chapter discusses the work on this kernel ϕ leading to the development of the successful van der Waals density functional (vdW-DF) and its variants.
Published Version
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