Modified scaled hierarchical equation of motion approach for the study of quantum coherence in photosynthetic complexes

Jing Zhu, Sabre Kais, Patrick Rebentrost, Alán Aspuru-Guzik

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94 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)1531-1537
Number of pages7
JournalJournal of Physical Chemistry B
Issue number6
Publication statusPublished - 17 Feb 2011


ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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