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URN to cite this document: urn:nbn:de:bvb:703-epub-9185-2
Title data
Lebeda, Timo ; Kümmel, Stephan:
Meta-GGA that describes weak interactions in addition to bond energies and band gaps.
In: Physical Review B.
Vol. 111
(2025)
.
- 155133.
ISSN 2469-9969
DOI der Verlagsversion: https://doi.org/10.1103/PhysRevB.111.155133
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Project information
| Project title: |
Project's official title Project's id Bandlücken, Bindungsenergien und Ladungstransfer in der Dichtefunktionaltheorie: Meta-Generalisierte Gradienten-Näherung und Selbstwechselwirkungskorrektur 457582427 Solar Technologies go Hybrid (SolTech) No information Biological Physics No information Open Access Publizieren No information |
|---|---|
| Project financing: |
Deutsche Forschungsgemeinschaft Bayerisches Staatsministerium für Wissenschaft, Forschung und Kunst Elitenetzwerk Bayern |
Abstract
We show that the recently proposed Lebeda-Aschebrock-Kümmel (LAK) meta-generalized gradient approximation, the accuracy of which was previously established for atomization energies, bond lengths, and band gaps, also captures weak interactions near equilibrium without a dispersion correction. We discuss how this is achieved. Furthermore, we show that among the semilocal cost pure functionals, LAK is the one that reaches the highest accuracy for the large GMTKN55 database for general thermochemistry and kinetics. Next, we explain the design strategy of enhancement factor engineering. Its key idea is to complement exact constraints with construction principles. Finally, we discuss areas of research in which the use of LAK may offer advantages over existing functionals.
Further data
| Item Type: | Article in a journal |
|---|---|
| DDC Subjects: | 500 Science > 530 Physics |
| Institutions of the University: | Faculties 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 - Electronic Structure and Dynamics Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Chair Theoretical Physics IV - Electronic Structure and Dynamics > Chair Theoretical Physics IV - Electronic Structure and Dynamics - Univ.-Prof. Dr. Stephan Kümmel Graduate Schools > Elite Network Bavaria Graduate Schools |
| Language: | English |
| Originates at UBT: | Yes |
| URN: | urn:nbn:de:bvb:703-epub-9185-2 |
| Date Deposited: | 11 May 2026 12:55 |
| Last Modified: | 11 May 2026 12:56 |
| URI: | https://epub.uni-bayreuth.de/id/eprint/9185 |
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