Large-Scale Benchmark of Exchange–Correlation Functionals for the Determination of Electronic Band Gaps of Solids-Reference-Cited by-同舟云学术

Large-Scale Benchmark of Exchange–Correlation Functionals for the Determination of Electronic Band Gaps of Solids

Published:2019-07-15 Issue:9 Volume:15 Page:5069-5079
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Borlido Pedro¹^ORCID,Aull Thorsten²,Huran Ahmad W.²,Tran Fabien³,Marques Miguel A. L.²^ORCID,Botti Silvana¹^ORCID

Affiliation:

1. Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena and European Theoretical Spectroscopy Facility, Max-Wien-Platz 1, 07743 Jena, Germany

2. Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, D-06099 Halle, Germany

3. Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria

Funder

Austrian Science Fund

Deutsche Forschungsgemeinschaft

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00322

Reference72 articles.

1. Self-Consistent Equations Including Exchange and Correlation Effects

2. Inhomogeneous Electron Gas

3. Perspective on density functional theory

4. Recent developments in libxc — A comprehensive library of functionals for density functional theory

5. Generalized Gradient Approximation Made Simple

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