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  • Title: Calculation of absorption spectra for light-harvesting systems using non-Markovian approaches as well as modified Redfield theory.
    Author: Schröder M, Kleinekathöfer U, Schreiber M.
    Journal: J Chem Phys; 2006 Feb 28; 124(8):084903. PubMed ID: 16512738.
    Abstract:
    For an ensemble of B850 rings of the light-harvesting system LH2 of purple bacteria the linear absorption spectrum is calculated. Using different Markovian and non-Markovian, time-dependent and time-independent methods based on second-order perturbation theory in the coupling between the excitonic system and its surrounding environment as well as the modified Redfield theory, the influence of the shape of the spectral density on the linear absorption spectrum is demonstrated for single samples and in the ensemble average. For long bath correlation times non-Markovian effects clearly show up in the static absorption line shapes. Among the different spectral densities studied is one of the purple bacterium Rhodospirillum molischianum obtained by a molecular-dynamics simulation earlier. The effect of static disorder on its line shapes in the ensemble average is analyzed and the results of the present calculations are compared to experimental data.
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