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

DOI zum Zitieren der Version auf EPub Bayreuth: https://doi.org/10.15495/EPub_UBT_00006906
URN to cite this document: urn:nbn:de:bvb:703-epub-6906-0

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 der Verlagsversion: https://doi.org/10.1103/PhysRevResearch.4.023061

	Format: PDF Name: PhysRevResearch.4.023061.pdf Version: Published Version Available under License Creative Commons BY 4.0: Attribution
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Project information

Project title:	Project's official title Project's id Open Access Publizieren No information
Project financing:	Deutsche Forschungsgemeinschaft

Abstract

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
DDC Subjects:	500 Science > 530 Physics
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 Faculties
Language:	English
Originates at UBT:	Yes
URN:	urn:nbn:de:bvb:703-epub-6906-0
Date Deposited:	23 Mar 2023 09:45
Last Modified:	23 Mar 2023 09:46
URI:	https://epub.uni-bayreuth.de/id/eprint/6906

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