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Energy transfer design principles in aqueous organic molecules and photosynthetic light harvesting systems with predictive time-dependent density functional theory

ORAL

Abstract

Photosynthetic light-harvesting systems have unparalleled energy transduction efficiency in synthetic contexts. A complete understanding of this efficiency remains lacking. Here, we present a workflow for calculating optical absorption spectra of chromophore monomers and dimers using classical molecular dynamics simulations, and optimally-tuned range separated hybrid functionals (OTRSH) within time-dependent density functional theory. We apply our approach to Sulforhodamine B (SRB) and AlexaFluor488 chromophore monomers and dimers and compare our results with experimental absorption spectra. We discuss how solvation models, including implicit treatment of a dielectric medium within the OTRSH functional, affect predictions of the excited states of aqueously solvated organic molecules. We discuss progress towards identifying key factors in the high quantum efficiencies found exclusively in natural photosynthetic systems.

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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

    University of California, Berkeley

  • Jeffrey Neaton

    Lawrence Berkeley National Laboratory, Physics, University of California at Berkeley, Physics, University of California, Berkeley, University of California, Berkeley; Lawrence Berkeley National Lab; Kavli Energy NanoScience Institute at Berkeley, Department of Physics, University of California Berkeley, University of California, Berkeley, Physics, University of California, Berkeley, and Materials Sciences Division, Lawrence Berkeley National Laboratory, Molecular Foundry, Lawrence Berkeley National Laboratory, University of California Berkeley