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American Physical Society, Physical review B, 3(71)

DOI: 10.1103/physrevb.71.033201

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Exciton sizes of conducting polymers predicted by time-dependent density functional theory

Journal article published in 2005 by Sergei Tretiak ORCID, Kirill Igumenshchev, Vladimir Chernyak
This paper is available in a repository.
This paper is available in a repository.

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Abstract

The electronic structure and size scaling of spectroscopic observables in conjugated polymers are investigated using time-dependent density functional theory. We show that local density approximations and gradient-corrected functionals do not have an effective attractive Coulomb interaction between photoexcited electron-hole pairs to form bound states and therefore do not reproduce finite exciton sizes. Long-range nonlocal and nonadiabatic density functional corrections (such as hybrid mixing with an exact Hartree-Fock exchange) are necessary to capture correct delocalization of photoexcitations in one-dimensional polymeric chains.