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Plötz PA, Megow J, Niehaus T, et al. All-DFTB Approach to the Parametrization of the System-Bath Hamiltonian Describing Exciton-Vibrational Dynamics of Molecular Assemblies. J Chem Theory Comput. 2018;14(10):5001-5010doi: 10.1021/acs.jctc.8b00493.
Plötz, P. A., Megow, J., Niehaus, T., & Kühn, O. (2018). All-DFTB Approach to the Parametrization of the System-Bath Hamiltonian Describing Exciton-Vibrational Dynamics of Molecular Assemblies. Journal of chemical theory and computation, 14(10), 5001-5010. https://doi.org/10.1021/acs.jctc.8b00493
Plötz, Per-Arno, et al. "All-DFTB Approach to the Parametrization of the System-Bath Hamiltonian Describing Exciton-Vibrational Dynamics of Molecular Assemblies." Journal of chemical theory and computation vol. 14,10 (2018): 5001-5010. doi: https://doi.org/10.1021/acs.jctc.8b00493
Plötz PA, Megow J, Niehaus T, Kühn O. All-DFTB Approach to the Parametrization of the System-Bath Hamiltonian Describing Exciton-Vibrational Dynamics of Molecular Assemblies. J Chem Theory Comput. 2018 Oct 09;14(10):5001-5010. doi: 10.1021/acs.jctc.8b00493. Epub 2018 Sep 06. PMID: 30141929.
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J Chem Theory Comput. 2018 Oct 09;14(10):5001-5010. doi: 10.1021/acs.jctc.8b00493. Epub 2018 Sep 06.

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 Plötz, Jörg Megow, Thomas Niehaus, Oliver Kühn

Affiliations

  1. Institut für Physik , Universität Rostock , Albert-Einstein-Strasse 23-24 , 18059 Rostock , Germany.
  2. Institut für Chemie , Universität Potsdam , Karl-Liebknecht-Strasse 24-25 , 14476 Potsdam , Germany.
  3. Univ Lyon, Université Claude Bernard Lyon 1, CNRS, Institut Lumière Matière, F-69622 Villeurbanne , France.

PMID: 30141929 DOI: 10.1021/acs.jctc.8b00493

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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