Nonlocal van der Waals density functional made simple and efficient

Sabatini, Riccardo; Gorni, Tommaso; de Gironcoli, Stefano

doi:10.1103/physrevb.87.041108

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Nonlocal van der Waals density functional made simple and efficient

Published in Physical Review B • Jan 31, 2013

Authors:

Riccardo Sabatini

Tommaso Gorni

Stefano de Gironcoli

Abstract

We present a simple revision of the VV10 nonlocal density functional by Vydrov and Van Voorhis [J. Chem. Phys. 133, 244103 (2010)] for dispersion interactions. Unlike the original functional our modification allows nonlocal correlation energy and its derivatives to be efficiently evaluated in a plan...

Subject

van der Waals force

Density functional theory

Simple (philosophy)

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