Long range van der Waals density functional: Dimers involving alkali-metal, alkaline-earth-metal, and noble-gas atoms

Abstract

We propose a specific nonlocal density functional for the description of the asymptotic van der Waals interactions. We test the accuracy of the functional by calculating the long range van der Waals coefficients ${\mathrm{C}}_{6}$ for several dimers involving alkali-metal, alkaline-earth-metal, and noble-gas atoms. When we adjust the functional to fitting the ab initio dynamic dipole polarizability of the hydrogen atom, our results show a mean absolute deviation of only 2% from results of recent highly accurate calculations. Evaluated Axilrod-Teller coefficients ${\mathrm{C}}_{9}$, the nonadditivity three-body dipole van der Waals coefficients, show similarly accurate results.