Probing energy transfer design principles in photosynthetic light harvesting systems with predictive electronic structure calculations

ORAL

Abstract

A thorough theoretical understanding of photosynthetic light-harvesting systems is critical to our ability to mimic their unparalleled energy transduction efficiency in synthetic contexts. Here, we present a workflow for calculating optical absorption spectra of chromophore monomers and dimers within the Franck-Condon approximation, using classical molecular dynamics simulations, and time-dependent density functional theory. We apply our approach to Sulforhodamine B (SRB) and AlexaFluor488 chromophore monomers and dimers and compare our results with complementary experimental absorption spectra. We discuss how conformation, the presence of counter-ions, solvation models, and choice of functional influence the predicted absorption spectra. We discuss progress towards identifying key factors in the high quantum efficiencies found exclusively in natural photosynthetic systems. This work is supported by the Department of Energy.

*This work is supported by the Department of Energy and computational resources are provided by the Molecular Graphics Facility at Universoty of California, Berkeley.

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Presenters

  • Caroline McKeon

    • University of California, Berkeley

Authors

  • Caroline McKeon

    • University of California, Berkeley

  • Samia M Hamed

    • University of California, Berkeley

  • Chenchen Song

    • Lawrence Berkeley National Laboratory

  • Jeffrey B Neaton

    • Lawrence Berkeley National Laboratory
    • Physics, UC Berkeley
    • Kavli Energy Nanoscience Institute at Berkeley
    • Physics, University of California, Berkeley
    • Department of Physics, University of California, Berkeley
    • University of California, Berkeley; Molecular Foundry, Lawrence Berkeley National Laboratory; Kavli Energy Nanosciences Institute at Berkeley
    • University of California, Berkeley
    • Lawrence Berkeley National Lab