Exciton sizes of conducting polymers predicted by time-dependent density functional theory
- 12 January 2005
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 71 (3) , 033201
- https://doi.org/10.1103/physrevb.71.033201
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.Keywords
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