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First Principles Model Hamiltonian Ensembles for Light Harvesting: Modeling Dissipative Down Conversion - Signatures of Vibronic Energy Transfer in Nonlinear 2DES Signals - CSDM+PLDM

Banff International Research Station for Mathematical Innovation and Discovery

Accurate model Hamiltonians for excitation energy transfer, including vibronic transitions, in a variety of down-conversion pigment-protein complexes are parameterized, using Molecular Dynamics and first principles calculations. Semi-classical methods based on a new hybrid partial linearized and coherent state density matrix dynamics approach are outlined and used to compute non-linear 2D electronic spectra for these models elucidating the signatures of excitonic and vibronic energy transfer in these systems. Results are analyzed in terms of simple models for dissipative electronic and vibronic dynamics.

Mathematics; Quantum theory; Statistical mechanics, structure of matter

video/mp4

Author affiliation: Boston University

2020-02-19

Attribution-NonCommercial-NoDerivatives 4.0 International

http://hdl.handle.net/2429/73562

Unreviewed

http://creativecommons.org/licenses/by-nc-nd/4.0/