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@ARTICLE{Rodekamp:1044946,
      author       = {Rodekamp, Marcel and Berkowitz, Evan and Gäntgen,
                      Christoph and Krieg, Stefan and Luu, Thomas and Ostmeyer,
                      Johann and Pederiva, Giovanni},
      title        = {{S}ingle-particle spectrum of doped
                      $\textrm{{C}}_{20}\textrm{{H}}_{12}$-perylene},
      journal      = {The European physical journal / B},
      volume       = {98},
      number       = {2},
      issn         = {1434-6028},
      address      = {Heidelberg},
      publisher    = {Springer},
      reportid     = {FZJ-2025-03446},
      pages        = {36},
      year         = {2025},
      abstract     = {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.},
      cin          = {JSC / IAS-4},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JSC-20090406 / I:(DE-Juel1)IAS-4-20090406},
      pnm          = {5111 - Domain-Specific Simulation $\&$ Data Life Cycle Labs
                      (SDLs) and Research Groups (POF4-511) / NRW-FAIR
                      (NW21-024-A) / DFG project G:(GEPRIS)460248186 - PUNCH4NFDI
                      - Teilchen, Universum, Kerne und Hadronen für die NFDI
                      (460248186) / DFG project G:(GEPRIS)511713970 - SFB 1639:
                      NuMeriQS: Numerische Methoden zur Untersuchung von Dynamik
                      und Strukturbildung in Quantensystemen (511713970)},
      pid          = {G:(DE-HGF)POF4-5111 / G:(NRW)NW21-024-A /
                      G:(GEPRIS)460248186 / G:(GEPRIS)511713970},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.1140/epjb/s10051-024-00859-1},
      url          = {https://juser.fz-juelich.de/record/1044946},
}