Large circuit execution for NMR spectroscopy simulation on NISQ quantum hardware

TL;DR

This paper demonstrates the execution of large quantum circuits for simulating 1D NMR spectra on NISQ hardware, achieving significant noise reduction and enabling analysis of systems beyond classical simulation limits.

Contribution

It introduces a pipeline combining advanced error mitigation with state-of-the-art quantum hardware to simulate large spin systems in NMR spectroscopy, surpassing previous classical limits.

Findings

Successfully simulated up to 34 spins in NMR spectra.

Reduced quantum noise, improving mean square error by a factor of 22.

Enabled extraction of spectral features for large spin systems beyond classical capabilities.

Abstract

With the latest advances in quantum computing technology, we are gradually moving from the noisy intermediate-scale quantum (NISQ) era characterized by hardware limited in the number of qubits and plagued with quantum noise, to the age of quantum utility where both the newest hardware and software methods allow for tackling problems which have been deemed difficult or intractable with conventional classical methods. One of these difficult problems is the simulation of one-dimensional (1D) nuclear magnetic resonance (NMR) spectra, a major tool to learn about the structure of molecules, helping the design of new materials or drugs. Using advanced error mitigation and error suppression techniques from Q-CTRL together with the latest commercially available superconducting-qubit quantum computer from IBM and trapped-ion quantum computer from IonQ, we present the quantum Hamiltonian simulation of liquid-state 1D NMR spectra in the high-field regime for spin systems up to 34 spins. Our pipeline has a major impact on the ability to execute deep quantum circuits with the reduction of quantum noise, improving mean square error by a factor of 22. It allows for the execution of deep quantum circuits and obtaining salient features of the 1D NMR spectra for both 16-spin and 22-spin systems, as well as a 34-spin system, which lies beyond the regime where unrestricted full Liouvillespace simulations are practical (32 spins, the Liouville limit). Our work is a step toward near-term quantum utility in NMR spectroscopy.