Non-empirical Mixing Coefficient for Hybrid XC Functionals from Analysis of the XC Kernel-Reference-Cited by-同舟云学术

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Non-empirical Mixing Coefficient for Hybrid XC Functionals from Analysis of the XC Kernel

Published:2023-02-01 Issue:5 Volume:14 Page:1326-1333
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Moldabekov Zhandos A.¹^ORCID,Lokamani Mani²,Vorberger Jan³,Cangi Attila¹,Dornheim Tobias¹

Affiliation:

1. Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf (HZDR), D-02826Görlitz, Germany

2. Information Services and Computing, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), D-01328Dresden, Germany

3. Institute of Radiation Physics, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), D-01328Dresden, Germany

Funder

Bundesministerium f?r Bildung und Forschung

S?chsisches Staatsministerium f?r Wissenschaft und Kunst

Saxon state government

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.2c03670

Reference87 articles.

1. Self-Consistent Equations Including Exchange and Correlation Effects

2. Perspective on density functional theory

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

4. Orbital-dependent density functionals: Theory and applications

5. Exact Generalized Kohn-Sham Theory for Hybrid Functionals

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