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

Journal of Chemical Theory and Computation
Per-Arno PlötzOliver Kühn

Abstract

Spectral density functions are central to the simulation of complex many body systems. Their determination requires making approximations not only to the dynamics but also to the underlying electronic structure theory. Here, blending different methods bears the danger of an inconsistent description. To solve this issue we propose an all-DFTB approach to determine spectral densities for the description of Frenkel excitons in molecular assemblies. The protocol is illustrated for a model of a PTCDI crystal, which involves the calculation of monomeric excitation energies and Coulomb couplings between monomer transitions, as well as their spectral distributions due to thermal fluctuations of the nuclei. Using dynamically defined normal modes, a mapping onto the standard harmonic oscillator spectral densities is achieved.

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Oct 11, 2016·Physical Chemistry Chemical Physics : PCCP·P-A PlötzO Kühn
Mar 3, 2017·The Journal of Chemical Physics·Per-Arno PlötzOliver Kühn
Mar 9, 2017·Journal of Chemical Theory and Computation·Julian J KranzThomas A Niehaus
Nov 16, 2017·Journal of Chemical Theory and Computation·Ljiljana StojanovićMario Barbatti
Mar 17, 2018·The Journal of Chemical Physics·Sven KarstenOliver Kühn

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Citations

Jul 30, 2019·Physical Chemistry Chemical Physics : PCCP·Freja E StormThorsten Hansen
Nov 7, 2020·Advances in Physics: X·Fernand SpiegelmanMathias Rapacioli
Aug 11, 2021·The Journal of Physical Chemistry. B·Tatsuya Yoshida, Kazuya Watanabe
Nov 30, 2021·Physical Chemistry Chemical Physics : PCCP·Kwang Hyun Cho, Young Min Rhee

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