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First steps towards achieving both ultranonlocality and a reliable description of electronic binding in a meta-generalized gradient approximation

Title data

Lebeda, Timo ; Aschebrock, Thilo ; Kümmel, Stephan:
First steps towards achieving both ultranonlocality and a reliable description of electronic binding in a meta-generalized gradient approximation.
In: Physical Review Research. Vol. 4 (2022) Issue 2 . - No. 023061.
ISSN 2643-1564
DOI: https://doi.org/10.1103/PhysRevResearch.4.023061

Project information

Project financing: Deutsche Forschungsgemeinschaft

Abstract in another language

It has been demonstrated that a meta-generalized gradient approximation (meta-GGA) to the exchange-correlation energy of density functional theory can show a pronounced derivative discontinuity and significant ultranonlocality similar to exact exchange, and can accurately predict the band gaps of many solids. We here investigate whether within the meta-GGA form these properties are compatible with a reasonable accuracy for electronic binding energies. With the help of two transparent and inexpensive correlation functional constructions we demonstrate that this is the case. We report atomization energies, show that reliable bond lengths are obtained for many systems, and find promising results for reaction barrier heights, while keeping the strong derivative discontinuity and ultranonlocality, and thus accuracy for band gaps.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties > Faculty of Mathematics, Physics und Computer Science
Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics
Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Chair Theoretical Physics IV
Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Chair Theoretical Physics IV > Chair Theoretical Physics IV - Univ.-Prof. Dr. Stephan Kümmel
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 530 Physics
Date Deposited: 26 Apr 2022 08:51
Last Modified: 26 Apr 2022 08:51
URI: https://eref.uni-bayreuth.de/id/eprint/69374