Physics – Chemical Physics
Scientific paper
2010-12-29
Journal of Physical Chemistry B, 2011, 115, 1531-1537
Physics
Chemical Physics
21 pages, 7 figures. Accepted by J Phys Chem B
Scientific paper
10.1021/jp109559p
We present a detailed theoretical study of the transfer of electronic excitation energy through the Fenna-Matthews-Olson (FMO) pigment-protein complex, using the new 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.
Aspuru-Guzik Alan
Kais Sabre
Rebentrost Patrick
Zhu Jia-Ji
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