Dispersion interactions from a local polarizability model
Chemical Physics
2015-03-17 v2
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.
Cite
@article{arxiv.1004.4850,
title = {Dispersion interactions from a local polarizability model},
author = {Oleg A. Vydrov and Troy Van Voorhis},
journal= {arXiv preprint arXiv:1004.4850},
year = {2015}
}