Solid-State Testing of a Van-Der-Waals-Corrected Exchange-Correlation Functional Based on the Semiclassical Atom Theory

Solid-State Testing of a Van-Der-Waals-Corrected Exchange-Correlation Functional Based on the Semiclassical Atom Theory

We extend the SG4 generalized gradient approximation, developed for covalent and ionic solids with a nonlocal van der Waals functional. The resulting SG4-rVV10m functional is tested, considering two possible parameterizations, for various kinds of bulk solids including layered materials and molecula...

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Bibliographic Details
Main Authors: Aleksandr V. Terentjev, Pietro Cortona, Lucian A. Constantin, José M. Pitarke, Fabio Della Sala, Eduardo Fabiano
Format: Article
Language:English
Published: MDPI AG 2018-01-01
Series:Computation
Subjects:
density functional theory
exchange-correlation
dispersion corrections
non-covalent interactions
semiclassical atom
Online Access:http://www.mdpi.com/2079-3197/6/1/7

Internet

http://www.mdpi.com/2079-3197/6/1/7

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