On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy-Reference-Cited by-同舟云学术

On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy

Published:2019-10-28 Issue:16 Volume:151 Page:161102
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Tran Fabien¹^ORCID,Doumont Jan¹^ORCID,Blaha Peter¹^ORCID,Marques Miguel A. L.²^ORCID,Botti Silvana³^ORCID,Bartók Albert P.⁴⁵^ORCID

Affiliation:

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

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

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

4. Rutherford Appleton Laboratory, Scientific Computing Department Science and Technology Facilities Council, Didcot OX11 0QX, United Kingdom

5. Department of Physics and Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, United Kingdom

Funder

Deutsche Forschungsgemeinschaft

Austrian Science Fund

Engineering and Physical Sciences Research Council

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.5126393

Reference67 articles.

1. Inhomogeneous Electron Gas

2. Self-Consistent Equations Including Exchange and Correlation Effects

3. Generalized Kohn-Sham schemes and the band-gap problem

4. Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy

5. Density-Functional Theory of the Energy Gap

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