Dispersion interactions from a local polarizability model

Citation Vydrov, Oleg A. and Troy Van Voorhis. "Dispersion interactions from a local polarizability model. Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. 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.] 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.