Excitation transfer pathways in excitonic aggregates revealed by the stochastic Schrödinger equation

Journal Article · Fri Feb 14 04:00:00 EST 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4863968· OSTI ID:22255136

Abramavicius, Vytautas; Abramavicius, Darius ^[1]

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1. Faculty of Physics, Department of Theoretical Physics, Vilnius University, Saulėtekio 9, LT-10222 Vilnius (Lithuania)

We derive the stochastic Schrödinger equation for the system wave vector and use it to describe the excitation energy transfer dynamics in molecular aggregates. We suggest a quantum-measurement based method of estimating the excitation transfer time. Adequacy of the proposed approach is demonstrated by performing calculations on a model system. The theory is then applied to study the excitation transfer dynamics in a photosynthetic pigment-protein Fenna-Matthews-Olson (FMO) aggregate using both the Debye spectral density and the spectral density obtained from earlier molecular dynamics simulations containing strong vibrational high-frequency modes. The obtained results show that the excitation transfer times in the FMO system are affected by the presence of the vibrational modes; however, the transfer pathways remain the same.

• OSTI ID: 22255136
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 6 Vol. 140; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
97 MATHEMATICS AND COMPUTING
ENERGY TRANSFER
EQUATIONS
EXCITATION
MOLECULAR DYNAMICS METHOD
PROTEINS
SIMULATION
SPECTRAL DENSITY
STOCHASTIC PROCESSES