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| Main Authors: | , |
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| Format: | Preprint |
| Published: |
2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2604.13661 |
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| _version_ | 1866911595230134272 |
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| author | Matsko, N. L. Salem, Mahmoud A. |
| author_facet | Matsko, N. L. Salem, Mahmoud A. |
| contents | Photoabsorption in the low-energy region for C$_{60}$ 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2604_13661 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Exciton screening in C$_{60}$ and PTCDA complexes. TDDFT calculations with GGA and hybrid functionals Matsko, N. L. Salem, Mahmoud A. Mesoscale and Nanoscale Physics Photoabsorption in the low-energy region for C$_{60}$ 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. |
| title | Exciton screening in C$_{60}$ and PTCDA complexes. TDDFT calculations with GGA and hybrid functionals |
| topic | Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2604.13661 |