Meta-generalized gradient approximations in time dependent generalized Kohn–Sham theory : Importance of the current density correction

DOI zum Zitieren der Version auf EPub Bayreuth: https://doi.org/10.15495/EPub_UBT_00007665
URN to cite this document: urn:nbn:de:bvb:703-epub-7665-9

Title data

Richter, Rian ; Aschebrock, Thilo ; Schelter, Ingo ; Kümmel, Stephan:
Meta-generalized gradient approximations in time dependent generalized Kohn–Sham theory : Importance of the current density correction.
In: The Journal of Chemical Physics. Vol. 159 (2023) Issue 12 . - 124117.
ISSN 0021-9606
DOI der Verlagsversion: https://doi.org/10.1063/5.0167972

	Format: PDF Name: 124117_1_5.0167972.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 Solar Technologies go Hybrid (SolTech) No information Bandlücken, Bindungsenergien und Ladungstransfer in der Dichtefunktionaltheorie im Rahmen einer Meta-Generalisierten Gradienten-Näherung 457582427
Project financing:	Bayerisches Staatsministerium für Wissenschaft, Forschung und Kunst Deutsche Forschungsgemeinschaft Elite-Netzwerk Bayern

Abstract

We revisit the use of Meta-Generalized Gradient Approximations (mGGAs) in time-dependent density functional theory, reviewing conceptual questions and solving the generalized Kohn–Sham equations by real-time propagation. After discussing the technical aspects of using mGGAs in combination with pseudopotentials and comparing real-space and basis set results, we focus on investigating the importance of the current-density based gauge invariance correction. For the two modern mGGAs that we investigate in this work, TASK and r²SCAN, we observe that for some systems, the current density correction leads to negligible changes, but for others, it changes excitation energies by up to 40% and more than 0.8 eV. In the cases that we study, the agreement with the reference data is improved by the current density correction.

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-7665-9
Date Deposited:	02 Apr 2024 06:09
Last Modified:	21 Jul 2025 07:43
URI:	https://epub.uni-bayreuth.de/id/eprint/7665

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