https://doi.org/10.1140/epjb/s10051-024-00859-1
Regular Article - Computational Methods
Single-particle spectrum of doped C20H12-perylene
1 Jülich Supercomputing Center, Forschungszentrum Jülich, 52428, Jülich, Germany
2 Institut für Theoretische Physik, Universität Regensburg, 93040, Regensburg, Germany
3 Institute for Advanced Simulation 4, Forschungszentrum Jülich, 52428, Jülich, Germany
4 Center for Advanced Simulation and Analytics, Forschungszentrum Jülich, 52428, Jülich, Germany
5 Helmholtz-Institut für Strahlen- und Kernphysik, Rheinische Friedrich-Wilhelms-Universität, 53115, Bonn, Germany
6 Department of Mathematical Sciences, University of Liverpool, L69 7ZL, Liverpool, UK
Received:
20
November
2024
Accepted:
24
December
2024
Published online: 25 February 2025
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/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.
© The Author(s) 2025
Open Access
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