in the repository
URN to cite this document: urn:nbn:de:bvb:703-epub-8182-3
Title data
Brütting, Moritz ; Bahmann, Hilke ; Kümmel, Stephan:
Predicting fundamental gaps accurately from density functional theory with non-empirical local range separation.
In: The Journal of Chemical Physics.
Vol. 160
(2024)
Issue 18
.
- 181101.
ISSN 0021-9606
DOI der Verlagsversion: https://doi.org/10.1063/5.0204379
![[thumbnail of 181101_1_5.0204379.pdf]](https://epub.uni-bayreuth.de/style/images/fileicons/application_pdf.png) |
|
||||||||
|
Download (4MB)
|
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 Hybridfunktionale für Hybridmaterialien 418140043 Solar Technologies go Hybrid (SolTech) No information |
|---|---|
| Project financing: |
Deutsche Forschungsgemeinschaft Elitenetzwerk Bayern |
Abstract
We present an exchange–correlation approximation in which the Coulomb interaction is split into long- and short-range components and the range separation is determined by a non-empirical density functional. The functional respects important constraints, such as the homogeneous and slowly varying density limits, leads to the correct long-range potential, and eliminates one-electron self-interaction. Our approach is designed for spectroscopic purposes and closely approximates the piecewise linearity of the energy as a function of the particle number. The functional’s accuracy for predicting the fundamental gap in generalized Kohn–Sham theory is demonstrated for a large number of systems, including organic semiconductors with a notoriously difficult electronic structure.
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 > Department of Physics > Chair Theoretical Physics IV > Chair Theoretical Physics IV - Univ.-Prof. Dr. Stephan Kümmel 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 |
| Language: | English |
| Originates at UBT: | Yes |
| URN: | urn:nbn:de:bvb:703-epub-8182-3 |
| Date Deposited: | 10 Feb 2025 09:38 |
| Last Modified: | 21 Oct 2025 11:25 |
| URI: | https://epub.uni-bayreuth.de/id/eprint/8182 |
Download Statistics