Exact exchange-like electric response from a meta-generalized gradient approximation : A semilocal realization of ultranonlocality

DOI zum Zitieren der Version auf EPub Bayreuth: https://doi.org/10.15495/EPub_UBT_00007666
URN to cite this document: urn:nbn:de:bvb:703-epub-7666-5

Title data

Aschebrock, Thilo ; Lebeda, Timo ; Brütting, Moritz ; Richter, Rian ; Schelter, Ingo ; Kümmel, Stephan:
Exact exchange-like electric response from a meta-generalized gradient approximation : A semilocal realization of ultranonlocality.
In: The Journal of Chemical Physics. Vol. 159 (2023) Issue 23 . - 234107.
ISSN 0021-9606
DOI der Verlagsversion: https://doi.org/10.1063/5.0173776

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Project information

Project title:	Project's official title Project's id solar technologies go hybrid No information
Project financing:	Bayerisches Staatsministerium für Wissenschaft, Forschung und Kunst Deutsche Forschungsgemeinschaft Elite-Netzwerk Bayern

Abstract

We review the concept of ultranonlocality in density functional theory and the relation between ultranonlocality, the derivative discontinuity of the exchange energy, and the static electric response in extended molecular systems. We present the construction of a new meta-generalized gradient approximation for exchange that captures the ultranonlocal response to a static electric field in very close correspondence to exact exchange, yet at a fraction of its computational cost. This functional, in particular, also captures the dependence of the response on the system size. The static electric polarizabilities of hydrogen chains and oligo-acetylene molecules calculated with this meta-GGA are quantitatively close to the ones obtained with exact exchange. The chances and challenges associated with the construction of meta-GGAs that are intended to combine a substantial derivative discontinuity and ultranonlocality with an accurate description of electronic binding are discussed.

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-7666-5
Date Deposited:	02 Apr 2024 06:24
Last Modified:	02 Apr 2024 06:26
URI:	https://epub.uni-bayreuth.de/id/eprint/7666

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