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Cited by 141Spectroscopy and Quantum Chemical StudiesPhotochemistry and Electron Transfer StudiesStrong Light-Matter Interactions

Modified Scaled Hierarchical Equation of Motion Approach for the Study of Quantum Coherence in Photosynthetic Complexes

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Zhu, Jing, Kais, Sabre, Rebentrost, Patrick, Aspuru-Guzik, Alán·2011·The Journal of Physical Chemistry B
DOI 10.1021/jp109559p
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Abstract

We present a detailed theoretical study of the transfer of electronic excitation energy through the Fenna-Matthews-Olson (FMO) pigment-protein complex, using the newly developed modified scaled hierarchical approach (Shi, Q.; et al. J. Chem. Phys. 2009, 130, 084105). We show that this approach is computationally more efficient than the original hierarchical approach. The modified approach reduces the truncation levels of the auxiliary density operators and the correlation function. We provide a systematic study of how the number of auxiliary density operators and the higher-order correlation functions affect the exciton dynamics. The time scales of the coherent beating are consistent with experimental observations. Furthermore, our theoretical results exhibit population beating at physiological temperature. Additionally, the method does not require a low-temperature correction to obtain the correct thermal equilibrium at long times.

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  • The amount and nature of reaction products depend on the relative populations of singlet and triplet manifolds, whose time evolution is usually described by the Haberkorn quantum master equation.

    “Hence the amount and nature of reaction products will depend on the relative populations of the singlet and triplet manifolds whose time evolution is usually described by a simple phenomenological quantum master equation (the Haberkorn approach [129])”

    From Vibrations, quanta and biology (2013) · cites this paper as [129]

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Cited by

Sorted by citations

Authors
Zhu, J., Kais, S., Rebentrost, P., & Aspuru-Guzik, A.
Affiliations
  • Purdue University West Lafayette (US)
  • Harvard University (US)
  • Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02138, United States
Corresponding author
Kais, Sabre
ORCID
Venue
The Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Published
2011-01-26
Volume
115
Issue
6
Pages
1531-1537
ISSN
  • 1520-5207 (ISSN-L)
  • 1520-6106
DOI
10.1021/jp109559p
OpenAlex
W2096854302
Cited by
141
References
37
Citations by year
2026: 4 · 2025: 5 · 2024: 3 · 2023: 2 · 2022: 6 · 2021: 5 · 2020: 12 · 2019: 5 · 2018: 6 · 2017: 6 · 2016: 11 · 2015: 10 · 2014: 17 · 2013: 14 · 2012: 26
FWCI
11.43
Type
journal article
Language
en
Open access
Locations
  • The Journal of Physical Chemistry B (publishedVersion)
  • PubMed (publishedVersion)
  • arXiv (Cornell University) (submittedVersion)
  • Purdue e-Pubs (Purdue University System) (submittedVersion)
  • arXiv (Cornell University)
Funders
U.S. Department of Energy (DESC0001088)
Topics
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Spectroscopy and Quantum Chemical Studies
  • Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Photochemistry and Electron Transfer Studies
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Strong Light-Matter Interactions
Keywords
Fenna-Matthews-Olson complex, photosynthetic pigment-protein complexes, exciton transfer, quantum coherence, higher-order correlation functions, exciton dynamics, thermal equilibrium, computational efficiency
MeSH terms
Energy Transfer, Models, Theoretical, Quantum Theory, Temperature, Photosynthetic Reaction Center Complex Proteins

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