Analyzing energy transfer with density-functional theory in real time : Time scales for the energy transfer between B850 bacteriochlorophylls

DOI zum Zitieren der Version auf EPub Bayreuth: https://doi.org/10.15495/EPub_UBT_00009166
URN to cite this document: urn:nbn:de:bvb:703-epub-9166-7

Title data

Schelter, Ingo ; Förster, Johannes ; Richter, Rian ; Schild, Nils ; Kümmel, Stephan:
Analyzing energy transfer with density-functional theory in real time : Time scales for the energy transfer between B850 bacteriochlorophylls.
In: The Journal of Chemical Physics. Vol. 163 (2025) Issue 8 . - 084116.
ISSN 1089-7690
DOI der Verlagsversion: https://doi.org/10.1063/5.0279181

	Format: PDF Name: 084116_1_5.0279181.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 Linux-Cluster zum wissenschaftlichen Hochleistungsrechnen 422127126 Hochleistungscompute-Cluster 440719683 Biological Physics No information Open Access Publizieren No information
Project financing:	Bayerisches Staatsministerium für Wissenschaft, Forschung und Kunst Deutsche Forschungsgemeinschaft Elitenetzwerk Bayern

Abstract

We present techniques that allow for predicting energy transfer in multichromophoric systems based on density-functional-theory calculations in real-time. Our work respects that the time-dependent density is the basic quantity in density-functional theory. In the approach that we discuss here, the simulations are done for a complete multimolecular system, i.e., do not require an a priori decomposition into subsystems. Yet, our analysis tools allow one to reliably extract energy-transfer times between different regions or constituents of the multimolecular system, the structure of transition densities, and the relative degree of excitation of constituents. We demonstrate our approach by analyzing the excitation-energy transfer between six bacteriochlorophyll molecules from the B850 ring of the light-harvesting complex 2 of the purple bacterium Rhodoblastus acidophilus. Our analysis shows that energy is transferred through this system on a time scale of ∼45 fs. The spectral analysis reveals that mainly two supermolecular excitations drive the energy transfer in this system.

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 - Electronic Structure and Dynamics > Chair Theoretical Physics IV - Electronic Structure and Dynamics - Univ.-Prof. Dr. Stephan Kümmel Graduate Schools > Elite Network Bavaria 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 Graduate Schools
Language:	English
Originates at UBT:	Yes
URN:	urn:nbn:de:bvb:703-epub-9166-7
Date Deposited:	07 May 2026 11:00
Last Modified:	07 May 2026 11:00
URI:	https://epub.uni-bayreuth.de/id/eprint/9166

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