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 plane wave framework along the lines pioneered by Roman-Perez and Soler [Phys. Rev. Lett. 103, 096102 (2009)]. Our revised functional maintains the outstanding precision of the original VV10 in noncovalently bound complexes and performs well in representative covalent, ionic, and metallic solids. DOI: 10.1103/PhysRevB.87.041108
Nonlocal van der Waals density functional made simple and efficient
de Gironcoli Stefano
2013
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 plane wave framework along the lines pioneered by Roman-Perez and Soler [Phys. Rev. Lett. 103, 096102 (2009)]. Our revised functional maintains the outstanding precision of the original VV10 in noncovalently bound complexes and performs well in representative covalent, ionic, and metallic solids. DOI: 10.1103/PhysRevB.87.041108File in questo prodotto:
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