Next Article in Journal
3D FEM Analysis of a Pile-Supported Riverine Platform under Environmental Loads Incorporating Soil-Pile Interaction
Next Article in Special Issue
Assessing Density-Functional Theory for Equation-Of-State
Previous Article in Journal
Implementation and Validation of Semi-Implicit WENO Schemes Using OpenFOAM®
Previous Article in Special Issue
Challenges for Theory and Computation
Article Menu

Export Article

Open AccessArticle
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

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)
Full-Text   |   PDF [1287 KB, uploaded 25 January 2018]   |  

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-Text
Keywords: density functional theory; exchange-correlation; dispersion corrections; non-covalent interactions; semiclassical atom density functional theory; exchange-correlation; dispersion corrections; non-covalent interactions; semiclassical atom
Figures

Figure 1

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).
SciFeed

Share & Cite This Article

MDPI and ACS Style

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.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Computation EISSN 2079-3197 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top