van der Waals density functional for general geometries.

By M. Dion, Henrik Rydberg, Elsebeth Schröder, D. Langreth, B. Lundqvist. Physical Review Letters, 2004

4,339 citations recorded by the source corpus.

A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some success to layered geometries [Phys. Rev. Lett. 91, 126402 (2003)]]. It includes van der Waals forces in a seamless fashion. By expansion to second order in a carefully chosen quantity contained in the long-range part of the correlation functional, the nonlocal correlations are expressed in terms of a density-density interaction formula. It contains a relatively simple parametrized kernel, with parameters determined by the local density and its gradient. The proposed functional is applied to rare gas and benzene dimers, where it is shown to give a realistic description.

Subfields: Atomic and Molecular Physics, and Optics, Statistical and Nonlinear Physics

View Paper: https://www.semanticscholar.org/paper/de3a8d30f8a0488eb08af7dc668bac068fbac5fd

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In Atomic and Molecular Physics, and Optics

In Statistical and Nonlinear Physics

Citations in the corpus

Materials perspective on Casimir and van der Waals interactions (2015, methodology): “…energy to the total DFT energy was proposed to couple EvdW−DFnl to a revised Perdew-Burke-Ernzerhof functional (Zhang and Yang, 1998), the rationale being that this functional yields repulsive binding-energy for prototypical vdW-bound systems, such as rare-gas dimers (Dion et al., 2004).”
Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics (2012, neutral): “Some examples of functionals with non-local correlation are MC3BB [7], MCG3/MPWB [71], vdW-DF [72], TPSS/CCSD(T) [73], vdW-DF2 [74], sc-NEVPT2-srDFT [75], optB88-vdW [76], optB86b-vdW [77], VV10 [78], PWPB95-D3 [79] and LC-VV10 [80].”