Journal Article

FZJ-2025-03446

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Single-particle spectrum of doped $\textrm{C}_{20}\textrm{H}_{12}$-perylene

Rodekamp, M. (Corresponding author)FZJ* ; Berkowitz, E.FZJ* ; Gäntgen, C.FZJ* ; Krieg, S.FZJ* ; Luu, T.FZJ* ; Ostmeyer, J. ; Pederiva, G.FZJ*

2025
Springer Heidelberg

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Please use a persistent id in citations: doi:10.1140/epjb/s10051-024-00859-1

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.

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Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)
2. Theorie der Starken Wechselwirkung (IAS-4)

Research Program(s):

1. 5111 - Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups (POF4-511) (POF4-511)
2. NRW-FAIR (NW21-024-A) (NW21-024-A)
3. DFG project G:(GEPRIS)460248186 - PUNCH4NFDI - Teilchen, Universum, Kerne und Hadronen für die NFDI (460248186) (460248186)
4. DFG project G:(GEPRIS)511713970 - SFB 1639: NuMeriQS: Numerische Methoden zur Untersuchung von Dynamik und Strukturbildung in Quantensystemen (511713970) (511713970)

Appears in the scientific report 2025

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Database coverage:
; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; DEAL Springer ; DEAL Springer ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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