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

Sergei Tretiak, Kirill Igumenshchev, Vladimir Chernyak

Research output: Contribution to journalArticlepeer-review

142 Citations (Scopus)

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 functional 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.

Original languageEnglish
Article number033201
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume71
Issue number3
DOIs
Publication statusPublished - Jan 2005
Externally publishedYes

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