Dispersion Energy from Local Polarizability Density.

Abstract

A simple nonlocal functional for calculation of dispersion energies is proposed. Compared to a similar formula used earlier, we introduced a regularization to remove its singularities and used a dynamic polarizability density similar to those in the so-called van der Waals density functionals. The performance of the new functional is tested on dispersion energies for a set of representative dimers, and it is found that it is significantly more accurate than published nonlocal functionals.