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 / Sabatini, R; Gorni, T; de Gironcoli, Stefano Maria. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 87:4(2013), pp. 041108.1-041108.4. [10.1103/PhysRevB.87.041108]

Nonlocal van der Waals density functional made simple and efficient

de Gironcoli, Stefano Maria
2013-01-01

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.87.041108
2013
87
4
1
4
041108
Sabatini, R; Gorni, T; de Gironcoli, Stefano Maria
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/17219
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