Hauptseite > Publikationsdatenbank > Single-particle spectrum of doped $\textrm{C}_{20}\textrm{H}_{12}$-perylene > print

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024 7 _ |a 10.1140/epjb/s10051-024-00859-1
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037 _ _ |a FZJ-2025-03446
082 _ _ |a 530
100 1 _ |a Rodekamp, Marcel
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245 _ _ |a Single-particle spectrum of doped $\textrm{C}_{20}\textrm{H}_{12}$-perylene
260 _ _ |a Heidelberg
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520 _ _ |a We present a Hamiltonian Monte Carlo study of doped perylene $\textrm{C}_{20}\textrm{H}_{12}$ 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.
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700 1 _ |a Berkowitz, Evan
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700 1 _ |a Gäntgen, Christoph
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700 1 _ |a Luu, Thomas
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700 1 _ |a Ostmeyer, Johann
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700 1 _ |a Pederiva, Giovanni
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773 _ _ |a 10.1140/epjb/s10051-024-00859-1
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