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Spectral density functions are central to the simulation of complex many bodysystems. Their determination requires to make approximations not only to thedynamics but also to the underlying electronic structure theory. Here, blendingdifferent methods bears the danger of an inconsistent description. To solvethis issue we propose an all-DFTB approach to determine spectral densities forthe description of Frenkel excitons in molecular assemblies. The protocol isillustrated for a model of a PTCDI crystal, which involves the calculation ofmonomeric excitation energies, Coulomb couplings between monomer transitions,as well as their spectral distributions due to thermal fluctuations of thenuclei. Using dynamically defined normal modes, a mapping onto the standardharmonic oscillator spectral densities is achieved.

An All-DFTB Approach to the Parametrization of the System-Bath Hamiltonian Describing Exciton-Vibrational Dynamics of Molecular Assemblies