2134/32236
Stefanie A. Mewes
Stefanie A.
Mewes
Felix Plasser
Felix
Plasser
Andreas Dreuw
Andreas
Dreuw
Universal exciton size in organic polymers is determined by nonlocal orbital exchange in time-dependent density functional theory
Loughborough University
2018
untagged
Chemical Sciences not elsewhere classified
2018-03-16 13:25:34
Journal contribution
https://repository.lboro.ac.uk/articles/journal_contribution/Universal_exciton_size_in_organic_polymers_is_determined_by_nonlocal_orbital_exchange_in_time-dependent_density_functional_theory/9394484
© 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.