Predicting fundamental gaps accurately from density functional theory with non-empirical local range separation

DOI zum Zitieren der Version auf EPub Bayreuth: https://doi.org/10.15495/EPub_UBT_00008182
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

	Format: PDF Name: 181101_1_5.0204379.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 Elitenetzwerk Bayern, Elitestudienprogramm Biological Physics No information
Project financing:	Deutsche Forschungsgemeinschaft

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:	10 Feb 2025 09:39
URI:	https://epub.uni-bayreuth.de/id/eprint/8182

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