Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids-Reference-Cited by-同舟云学术

Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids

Published:2020-05-14 Issue:6 Volume:16 Page:3620-3627
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Borlido Pedro¹^ORCID,Doumont Jan²,Tran Fabien²^ORCID,Marques Miguel A. L.³^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. Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria

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

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.0c00214

Reference84 articles.

1. Inhomogeneous Electron Gas

2. Self-Consistent Equations Including Exchange and Correlation Effects

3. Orbital-dependent density functionals: Theory and applications

4. Challenges for Density Functional Theory

5. Perspective on density functional theory

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