Large-scale NMR simulation on a trapped-ion quantum computer
Abstract
Simulating nuclear magnetic resonance (NMR) spectra is a promising application of quantum simulation. Using Quantinuum's System Model H2, a trapped-ion quantum computer, we demonstrate an end-to-end, large-scale digital NMR simulation of a classically challenging benchmark molecule, 1,2-di-tert-butyl-diphosphane. We implement a hardware-efficient reduction of the nuclear-spin Hamiltonian, enabling Trotterized real-time evolution of an effective 21-spin model with tailored error suppression to reduce the effects of device noise. The reconstructed liquid-state proton NMR spectrum agrees with classical reference calculations and reproduces key spectroscopic features that previous quantum hardware demonstrations did not capture. Given the widespread use of NMR in chemical analysis and industrial research, these results advance digital quantum simulation of NMR spectra towards practical quantum utility.
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BibTeX
@misc{stadler2026largescale,
title = {{Large-scale NMR simulation on a trapped-ion quantum computer}},
author = {Pascal Stadler and Alec Owens and Etienne Granet and David Muñoz Ramo and Michael Marthaler},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.17102},
eprint = {2609.17102},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.17102},
}
RIS
TY - UNPB
TI - Large-scale NMR simulation on a trapped-ion quantum computer
AU - Pascal Stadler
AU - Alec Owens
AU - Etienne Granet
AU - David Muñoz Ramo
AU - Michael Marthaler
PY - 2026
DA - 2026/09/15
PB - arXiv
DO - 10.48550/arxiv.2609.17102
UR - https://arxiv.org/abs/2609.17102
AB - Simulating nuclear magnetic resonance (NMR) spectra is a promising application of quantum simulation. Using Quantinuum's System Model H2, a trapped-ion quantum computer, we demonstrate an end-to-end, large-scale digital NMR simulation of a classically challenging benchmark molecule, 1,2-di-tert-butyl-diphosphane. We implement a hardware-efficient reduction of the nuclear-spin Hamiltonian, enabling Trotterized real-time evolution of an effective 21-spin model with tailored error suppression to reduce the effects of device noise. The reconstructed liquid-state proton NMR spectrum agrees with classical reference calculations and reproduces key spectroscopic features that previous quantum hardware demonstrations did not capture. Given the widespread use of NMR in chemical analysis and industrial research, these results advance digital quantum simulation of NMR spectra towards practical quantum utility.
ER -