Computation 2018, 6(1), 7; https://doi.org/10.3390/computation6010007
Solid-State Testing of a Van-Der-Waals-Corrected Exchange-Correlation Functional Based on the Semiclassical Atom Theory
Aleksandr V. Terentjev 1,2, Pietro Cortona 3, Lucian A. Constantin 4
, José M. Pitarke 1,2, Fabio Della Sala 4,5 and Eduardo Fabiano 4,5,*
, José M. Pitarke 1,2, Fabio Della Sala 4,5 and Eduardo Fabiano 4,5,*
1
Donostia International Physics Center (DIPC), E-20018 Donostia, Basque Country, Spain
2
CIC nanoGUNE, Tolosa Hiribidea 76, E-20018 Donostia, Basque Country, Spain
3
Laboratoire Structures, Propriétés et Modélisation des Solides, CNRS UMR 8580, CentraleSupélec, Grande Voie des Vignes, F-92295 Châtenay-Malabry, France
4
Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, Via Barsanti, I-73010 Arnesano, Italy
5
Institute for Microelectronics and Microsystems (CNR-IMM), Via Monteroni, Campus Unisalento, I-73100 Lecce, Italy
*
Author to whom correspondence should be addressed.
Received: 27 December 2017 / Revised: 19 January 2018 / Accepted: 22 January 2018 / Published: 25 January 2018
(This article belongs to the Special Issue In Memory of Walter Kohn—Advances in Density Functional Theory)
Abstract
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 molecular crystals as well as regular bulk materials. The results are compared to those of similar methods, PBE + rVV10L and rVV10. In most cases, SG4-rVV10m yields a quite good description of systems (from iono-covalent to hydrogen-bond and dispersion interactions), being competitive with PBE + rVV10L and rVV10 for dispersion-dominated systems and slightly superior for iono-covalent ones. Thus, it shows a promising applicability for solid-state applications. In a few cases, however, overbinding is observed. This is analysed in terms of gradient contributions to the functional. View Full-TextKeywords:
density functional theory; exchange-correlation; dispersion corrections; non-covalent interactions; semiclassical atom
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Terentjev, A.V.; Cortona, P.; Constantin, L.A.; Pitarke, J.M.; Della Sala, F.; Fabiano, E. Solid-State Testing of a Van-Der-Waals-Corrected Exchange-Correlation Functional Based on the Semiclassical Atom Theory. Computation 2018, 6, 7.
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