Dispersion Energy from Local Polarizability Density.

Phys Rev Lett

Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, USA.

Published: May 2019

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.

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http://dx.doi.org/10.1103/PhysRevLett.122.213001DOI Listing

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