| Autor: |
Rodekamp, Marcel, Berkowitz, Evan, Gäntgen, Christoph, Krieg, Stefan, Luu, Thomas, Ostmeyer, Johann, Pederiva, Giovanni |
| Rok vydání: |
2024 |
| Předmět: |
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| Druh dokumentu: |
Working Paper |
| Popis: |
We present a Hamiltonian Monte Carlo study of doped perylene $\mathrm{C}_{20}\mathrm{H}_{12}$ 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. |
| Databáze: |
arXiv |
| Externí odkaz: |
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