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Universal exciton size in organic polymers is determined by nonlocal orbital exchange in time-dependent density functional theory
journal contributionposted on 2018-03-16, 13:25 authored by Stefanie A. Mewes, Felix PlasserFelix Plasser, Andreas Dreuw
© 2017 American Chemical Society. The exciton size of the lowest singlet excited state in a diverse set of organic π-conjugated polymers is studied and found to be a universal, system-independent quantity of approximately 7 Å in the single-chain picture. With time-dependent density functional theory (TDDFT), its value as well as the overall description of the exciton is almost exclusively governed by the amount of nonlocal orbital exchange. This is traced back to the lack of the Coulomb attraction between the electron and hole quasiparticles in pure TDDFT, which is reintroduced only with the admixture of nonlocal orbital exchange.
S.A.M. acknowledges funding of the Heidelberg Graduate School of Mathematical and Com- putational Methods for the Sciences (HGS MathComp) and Landesgraduiertenforderung Baden-Wurttemberg. F.P. acknowledges funding of the VSC Research Center funded by the Austrian Federal Ministry of Science, Research, and Economy (bmwfw).
Published inJournal of Physical Chemistry Letters
Pages1205 - 1210
CitationMEWES, S.A., PLASSER, F. and DREUW, A., 2017. Universal exciton size in organic polymers is determined by nonlocal orbital exchange in time-dependent density functional theory. Journal of Physical Chemistry Letters, 8(6), pp. 1205-1210.
Publisher© American Chemical Society (ACS)
- AM (Accepted Manuscript)
Publisher statementThis work is made available according to the conditions of the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) licence. Full details of this licence are available at: https://creativecommons.org/licenses/by-nc-nd/4.0/
NotesThis document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry Letters, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpclett.7b00157