TY  - JOUR
AU  - Rodekamp, Marcel
AU  - Berkowitz, Evan
AU  - Gäntgen, Christoph
AU  - Krieg, Stefan
AU  - Luu, Thomas
AU  - Ostmeyer, Johann
AU  - Pederiva, Giovanni
TI  - Single-particle spectrum of doped $\textrm{C}_{20}\textrm{H}_{12}$-perylene
JO  - The European physical journal / B
VL  - 98
IS  - 2
SN  - 1434-6028
CY  - Heidelberg
PB  - Springer
M1  - FZJ-2025-03446
SP  - 36
PY  - 2025
AB  - 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.
LB  - PUB:(DE-HGF)16
DO  - DOI:10.1140/epjb/s10051-024-00859-1
UR  - https://juser.fz-juelich.de/record/1044946
ER  -