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Title: Universal exciton size in organic polymers is determined by nonlocal orbital exchange in time-dependent density functional theory
Authors: Mewes, Stefanie A.
Plasser, Felix
Dreuw, Andreas
Issue Date: 2017
Publisher: © American Chemical Society (ACS)
Citation: MEWES, 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.
Abstract: © 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.
Description: This 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
Sponsor: 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).
Version: Accepted for publication
DOI: 10.1021/acs.jpclett.7b00157
URI: https://dspace.lboro.ac.uk/2134/32236
Publisher Link: https://doi.org/10.1021/acs.jpclett.7b00157
Appears in Collections:Published Articles (Chemistry)

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