Single Particle Spectrum of Doped $\mathrm{C}_{20}\mathrm{H}_{12}$Perylene
Abstract
We present a Hamiltonian Monte Carlo study of doped perylene $\mathrm{C}_{20}\mathrm{H}_{12}$ described with the Hubbard model. Doped perylene can be used for organic lightemitting 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 singleparticle spectrum through a mostly automatic fitting procedure. Finite chemical potential simulations suffer from a sign problem which we ameliorate through contour deformation. The onsite interaction is kept at $U/\kappa = 2$. Discretization effects are handled through a continuum limit extrapolation. Our firstprinciples calculation shows significant deviation from noninteracting results especially at large chemical potentials.
 Publication:

arXiv eprints
 Pub Date:
 June 2024
 DOI:
 10.48550/arXiv.2406.06711
 arXiv:
 arXiv:2406.06711
 Bibcode:
 2024arXiv240606711R
 Keywords:

 Condensed Matter  Strongly Correlated Electrons;
 High Energy Physics  Lattice