Low-Temperature Hybrid Monte Carlo for Perylene and Corannulene: Stabilizing Determinant and Force
Abstract
We demonstrate a real world physics study of the molecules perylene and corannulene at different doping levels, and calculating selected one-, two- (exciton) and three-body (trion) correlators. This has been done by performing Hubbard-model simulations near room temperature. We find, between charge neutral and doubly charged plateaus of perylene, an interaction-induced ΔQ = 1 plateau whose width grows with interaction strength and in which the ground state is a spin doublet rather than a singlet. The algorithmic advancement enabling this study simultaneously stabilizes the determinant and force calculations to machine precision at room temperature, while scaling as well as standard determinant Quantum Monte Carlo simulations of these systems. Furthermore, our formalism retains the full time-displaced (2-point) Green's function, allowing us to construct any n-body correlator, including those that contain disconnected diagrams.
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BibTeX
@misc{sinilkov2026lowtemperature,
title = {{Low-Temperature Hybrid Monte Carlo for Perylene and Corannulene: Stabilizing Determinant and Force}},
author = {Petar Sinilkov and Thomas Luu and Johann Ostmeyer and Finn L. Temmen and Marcel Rodekamp},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.32378},
eprint = {2610.32378},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.32378},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - UNPB
TI - Low-Temperature Hybrid Monte Carlo for Perylene and Corannulene: Stabilizing Determinant and Force
AU - Petar Sinilkov
AU - Thomas Luu
AU - Johann Ostmeyer
AU - Finn L. Temmen
AU - Marcel Rodekamp
PY - 2026
DA - 2026/10/23
PB - arXiv
DO - 10.48550/arxiv.2610.32378
UR - https://arxiv.org/abs/2610.32378
AB - We demonstrate a real world physics study of the molecules perylene and corannulene at different doping levels, and calculating selected one-, two- (exciton) and three-body (trion) correlators. This has been done by performing Hubbard-model simulations near room temperature. We find, between charge neutral and doubly charged plateaus of perylene, an interaction-induced ΔQ = 1 plateau whose width grows with interaction strength and in which the ground state is a spin doublet rather than a singlet. The algorithmic advancement enabling this study simultaneously stabilizes the determinant and force calculations to machine precision at room temperature, while scaling as well as standard determinant Quantum Monte Carlo simulations of these systems. Furthermore, our formalism retains the full time-displaced (2-point) Green's function, allowing us to construct any n-body correlator, including those that contain disconnected diagrams.
ER -