Single Particle Spectrum of Doped $\mathrm{C}_{20}\mathrm{H}_{12}$-Perylene
Fuente:
arXiv
Saved in:
| Main Authors: | , , , , , , |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866916634499743744 |
|---|---|
| author | Rodekamp, Marcel Berkowitz, Evan Gäntgen, Christoph Krieg, Stefan Luu, Thomas Ostmeyer, Johann Pederiva, Giovanni |
| author_facet | Rodekamp, Marcel Berkowitz, Evan Gäntgen, Christoph Krieg, Stefan Luu, Thomas Ostmeyer, Johann Pederiva, Giovanni |
| contents | 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 $U/κ= 2$. 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_06711 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Single Particle Spectrum of Doped $\mathrm{C}_{20}\mathrm{H}_{12}$-Perylene Rodekamp, Marcel Berkowitz, Evan Gäntgen, Christoph Krieg, Stefan Luu, Thomas Ostmeyer, Johann Pederiva, Giovanni Strongly Correlated Electrons High Energy Physics - Lattice 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 $U/κ= 2$. 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. |
| title | Single Particle Spectrum of Doped $\mathrm{C}_{20}\mathrm{H}_{12}$-Perylene |
| topic | Strongly Correlated Electrons High Energy Physics - Lattice |
| url | https://arxiv.org/abs/2406.06711 |