Dispersion interactions from a local polarizability model

Abstract

A local approximation for dynamic polarizability leads to a nonlocal functional for the long-range dispersion interaction energy via an imaginary-frequency integral. We analyze several local polarizability approximations and argue that the form underlying the construction of our recent van der Waals functional [O. A. Vydrov and T. Van Voorhis, Phys. Rev. Lett. 103, 063004 (2009)] is particularly well physically justified. Using this improved formula, we compute dynamic dipole polarizabilities and van der Waals C_6 coefficients for a set of atoms and molecules. Good agreement with the benchmark values is obtained in most cases.

References in corpus (3)

• Van der Waals interactions in DFT made easy by Wannier functions
• Electric dipole polarizabilities at imaginary frequencies for the alkali-metal, alkaline-earth, and inert gas atoms
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