%0 Journal Article
%A Rodekamp, Marcel
%A Berkowitz, Evan
%A Gäntgen, Christoph
%A Krieg, Stefan
%A Luu, Thomas
%A Ostmeyer, Johann
%A Pederiva, Giovanni
%T Single-particle spectrum of doped $\textrm{C}_{20}\textrm{H}_{12}$-perylene
%J The European physical journal / B
%V 98
%N 2
%@ 1434-6028
%C Heidelberg
%I Springer
%M FZJ-2025-03446
%P 36
%D 2025
%X 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.
%F PUB:(DE-HGF)16
%9 Journal Article
%R 10.1140/epjb/s10051-024-00859-1
%U https://juser.fz-juelich.de/record/1044946