Ensemble Generalization of the Perdew–Zunger Self-Interaction Correction: A Way Out of Multiple Minima and Symmetry Breaking-Reference-Cited by-同舟云学术

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Ensemble Generalization of the Perdew–Zunger Self-Interaction Correction: A Way Out of Multiple Minima and Symmetry Breaking

Published:2024-08-14 Issue:16 Volume:20 Page:7144-7154
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Schwalbe Sebastian¹²^ORCID,Schulze Wanja Timm³^ORCID,Trepte Kai⁴^ORCID,Lehtola Susi⁵^ORCID

Affiliation:

1. Center for Advanced Systems Understanding (CASUS), D-02826 Görlitz, Germany

2. Helmholtz-Zentrum Dresden-Rossendorf (HZDR), D-01328 Dresden, Germany

3. Institute for Physical Chemistry, Friedrich Schiller University, D-07743 Jena, Germany

4. Taiwan Semiconductor Manufacturing Company North America, San Jose, California 95134, United States

5. Department of Chemistry, University of Helsinki, P.O. Box 55, FI-00014 Helsinki, Finland

Funder

HORIZON EUROPE European Research Council

Bundesministerium f?r Bildung und Forschung

Deutsche Forschungsgemeinschaft

Research Council of Finland

Norddeutscher Verbund f?r Hoch- und H?chstleistungsrechnen

Saxon state government

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00694

Reference115 articles.

1. Inhomogeneous Electron Gas

2. Self-Consistent Equations Including Exchange and Correlation Effects

3. Density functional theory

4. Density functional theory in materials science

5. Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

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