Nonlocal van der Waals density functional made faster

Abstract

A simplification of the VV10 van der Waals density functional [J. Chem. Phys. 133, 244103 (2010)] is made by an approximation of the integrand of the six-dimentional integral in terms of a few products of three-dimensional density-like distributions and potential-like functions of the interelectronic distance only, opening the way for its straightforward computation by fast multipole methods. An even faster computational scheme for molecular systems is implemented where the density-like distributions are fitted by linear combinations of usual atom-centered basis functions of Gaussian type and the six-dimensional integral is then computed analytically, at a fraction of the overall cost of a typical calculation. The simplicity of the new approximation is commensurate with that of the original VV10 functional, and the same level of accuracy is seen in tests on molecules.