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A New Efficient Method for Calculation of Frenkel Exciton Parameters in Molecular Aggregates

Plötz, Per-Arno ; Niehaus, Thomas A. ; Kühn, Oliver


The Frenkel exciton Hamiltonian is at the heart of many simulations of excitation energy transfer in molecular aggregates. It separates the aggregate into Coulomb-coupled monomers. Here it is shown that the respective parameters, i.e. monomeric excitation energies and Coulomb couplings between transition densities, can be efficiently calculated using time-dependent tight-binding-based density ...


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