Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.14279/22926
Title: Time-dependent atomistic simulations of the CP29 light-harvesting complex
Authors: Maity, Sayan 
Sarngadharan, Pooja 
Daskalakis, Vangelis 
Kleinekathöfer, Ulrich 
Major Field of Science: Natural Sciences
Field Category: Physical Sciences
Keywords: Spectral densities;Individual pigments;Carotenoids
Issue Date: 7-Aug-2021
Source: Journal of Chemical Physics, 2021, vol. 155, no. 5, articl. no. 055103
Volume: 155
Issue: 5
Journal: Journal of Chemical Physics 
Abstract: Light harvesting as the first step in photosynthesis is of prime importance for life on earth. For a theoretical description of photochemical processes during light harvesting, spectral densities are key quantities. They serve as input functions for modeling the excitation energy transfer dynamics and spectroscopic properties. Herein, a recently developed procedure is applied to determine the spectral densities of the pigments in the minor antenna complex CP29 of photosystem II, which has recently gained attention because of its active role in non-photochemical quenching processes in higher plants. To this end, the density functional-based tight binding (DFTB) method has been employed to enable simulation of the ground state dynamics in a quantum-mechanics/molecular mechanics (QM/MM) scheme for each chlorophyll pigment. Subsequently, the time-dependent extension of the long-range corrected DFTB approach has been used to obtain the excitation energy fluctuations along the ground-state trajectories also in a QM/MM setting. From these results, the spectral densities have been determined and compared for different force fields and to spectral densities from other light-harvesting complexes. In addition, time-dependent and time-independent excitonic Hamiltonians of the system have been constructed and applied to the determination of absorption spectra as well as exciton dynamics.
URI: https://hdl.handle.net/20.500.14279/22926
ISSN: 10897690
DOI: 10.1063/5.0053259
Rights: © Author(s).
Attribution-NonCommercial-NoDerivatives 4.0 International
Type: Article
Affiliation : Jacobs University Bremen 
Cyprus University of Technology 
Publication Type: Peer Reviewed
Appears in Collections:Άρθρα/Articles

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