Rodekamp, Marcel and Berkowitz, Evan and Gaentgen, Christoph and Krieg, Stefan and Luu, Thomas and Ostmeyer, Johann and Pederiva, Giovanni (2025) Single-particle spectrum of doped C20H12-perylene. EUROPEAN PHYSICAL JOURNAL B, 98 (2): 36. ISSN 1434-6028, 1434-6036
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We present a Hamiltonian Monte Carlo study of doped perylene C20H12 described with the Hubbard model. Doped perylene can be used for organic light-emitting diodes (OLEDs) or as acceptor material in organic solar cells. Therefore, central to this study is a scan over charge chemical potential. A variational basis of operators allows for the extraction of the single-particle spectrum through a mostly automatic fitting procedure. Finite chemical potential simulations suffer from a sign problem which we ameliorate through contour deformation. The on-site interaction is kept at U/kappa = 2. Discretization effects are handled through a continuum limit extrapolation. Our first-principles calculation shows significant deviation from non-interacting results especially at large chemical potentials.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | NARROW ENERGY-BANDS; ELECTRON CORRELATIONS; PERYLENE DIIMIDE; SPECTROSCOPY; CRYSTAL |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 07 May 2026 06:04 |
| Last Modified: | 07 May 2026 06:04 |
| URI: | https://pred.uni-regensburg.de/id/eprint/66957 |
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