Towards quantum utility for NMR quantum simulation on a NISQ computer

TL;DR

This paper explores using NISQ quantum computers to simulate NMR experiments, demonstrating polynomial scaling and potential for practical quantum advantage in molecular spectroscopy.

Contribution

It introduces a minimal-resource mapping approach for NMR simulation on NISQ devices and evaluates its scalability and potential for quantum utility.

Findings

Simulated NMR spectra for molecules with up to 11 spins and 47 atoms.

Demonstrated polynomial scaling on real quantum processors.

Provided resource estimates for larger problem instances.

Abstract

While the recent demonstration of accurate computations of classically intractable simulations on noisy quantum processors brings quantum advantage closer, there is still the challenge of demonstrating it for practical problems. Here we investigate the application of noisy intermediate-scale quantum devices for simulating nuclear magnetic resonance (NMR) experiments in the high-field regime. In this work, the NMR interactions are mapped to a quantum device via a product formula with minimal resource overhead, an approach that we discuss in detail. Using this approach, we show the results of simulations of liquid-state proton NMR spectra on relevant molecules with up to 11 spins, and up to a total of 47 atoms, and compare them with real NMR experiments. Despite current limitations, we show that a similar approach will eventually lead to a case of quantum utility, a scenario where a practically relevant computational problem can be solved by a quantum computer but not by conventional means. We provide an experimental estimation of the amount of quantum resources needed for solving larger instances of the problem with the presented approach. The polynomial scaling we demonstrate on real processors is a foundational step in bringing practical quantum computation closer to reality.