Exciton screening in C$_{60}$ and PTCDA complexes. TDDFT calculations with GGA and hybrid functionals
Mesoscale and Nanoscale Physics
2026-04-16 v1
Abstract
Photoabsorption in the low-energy region for C and PTCDA molecular complexes is studied within linear response TDDFT. For the PBE, B3LYP and HSE exchange-correlation (xc) functionals the dependence of the accuracy of the exciton energy on the electron-hole separation is analyzed. Particular attention is paid to the charge-transfer (CT) excitons. The inclusion of non-local exchange using hybrid functionals increases the accuracy of calculations for short-range excitons, however, the accuracy of hybrid functionals decreases significantly for long-range excitons. Moreover, as the exciton radius approaches the "screening length"\ , the simpler PBE functional gives more accurate excitonic energies than the mentioned hybrid functionals.
Cite
@article{arxiv.2604.13661,
title = {Exciton screening in C$_{60}$ and PTCDA complexes. TDDFT calculations with GGA and hybrid functionals},
author = {N. L. Matsko and Mahmoud A. Salem},
journal= {arXiv preprint arXiv:2604.13661},
year = {2026}
}