2021
DOI: 10.1063/5.0051101
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Simulating energy transfer dynamics in the Fenna–Matthews–Olson complex via the modified generalized quantum master equation

Abstract: The generalized quantum master equation (GQME) provides a general and formally exact framework for simulating the reduced dynamics of open quantum systems. The recently introduced modified approach to the GQME (M-GQME) corresponds to a specific implementation of the GQME that is geared toward simulating the dynamics of the electronic reduced density matrix in systems governed by an excitonic Hamiltonian. Such a Hamiltonian, which is often used for describing energy and charge transfer dynamics in complex molec… Show more

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Cited by 30 publications
(33 citation statements)
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“…Addressing the second trend, we note that the fact that certain pathways converge with increasing memory time while others do not has been observed in our previous papers. 38,40 As stated above, within the integral equations for the memory kernel, the bare and static forms of the TE and PS approaches always have at least one projection-free input containing static nuclear operators in the integral terms, while the PF approaches never do. It should be noted that the integral term corresponds to a convolution of the memory kernel and a projection-free input quantity.…”
Section: Thementioning
confidence: 99%
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“…Addressing the second trend, we note that the fact that certain pathways converge with increasing memory time while others do not has been observed in our previous papers. 38,40 As stated above, within the integral equations for the memory kernel, the bare and static forms of the TE and PS approaches always have at least one projection-free input containing static nuclear operators in the integral terms, while the PF approaches never do. It should be noted that the integral term corresponds to a convolution of the memory kernel and a projection-free input quantity.…”
Section: Thementioning
confidence: 99%
“…The Journal of Physical Chemistry B pubs.acs.org/JPCB Article spin-boson model with Ehrenfest as the input method 33,38 and in the FMO complex with Ehrenfest as the input method, 40 indicating that these could be general trends.…”
Section: Thementioning
confidence: 99%
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“…Equation (7) can be integrated to second-order accuracy by using the Trotter (Strangsplitting) approximation, as in the SOFT method. [17][18][19] For each integration time-step τ = t k+1 − t k , we evolve the state from Ψ(t k ) to Ψ(t k+1 ) = Ψ(t k + τ ), as follows.…”
Section: Split-operator Propagatormentioning
confidence: 99%
“…Simulations of quantum phenomena in chemical and biological systems 1,2 typically require time-dependent methods. For example, photoinduced reactions, [3][4][5][6] as well as processes that involve energy transfer, 7 electron transfer, [8][9][10][11][12] simulations of molecular spectroscopy, 13 and coherent control, 14 require rigorous descriptions of quantum effects, including tunneling, interference, entanglement, and non-adiabatic dynamics. 15,16 Simulations in the timedependent picture require integration of the time-dependent Schrödinger equation (TDSE) explicitly, which can be efficiently performed for small molecular systems for example by using the split-operator Fourier transform (SOFT) method which is a numerically exact method.…”
Section: Introductionmentioning
confidence: 99%