Digital quantum simulation of NMR experiments

TL;DR

This paper demonstrates the first quantum simulation of an NMR spectrum, specifically for acetonitrile, using a trapped-ion quantum computer, and introduces techniques to improve efficiency and applicability to complex molecules.

Contribution

It presents the first quantum simulation of an NMR spectrum, utilizing compressed sensing and decoherence effects to enable simulations on near-term quantum hardware.

Findings

Successfully simulated zero-field NMR spectrum of acetonitrile with four qubits

Reduced sampling cost by an order of magnitude using compressed sensing

Showed potential for simulating complex molecules and solid-state NMR experiments

Abstract

Simulations of nuclear magnetic resonance (NMR) experiments can be an important tool for extracting information about molecular structure and optimizing experimental protocols but are often intractable on classical computers for large molecules such as proteins and for protocols such as zero-field NMR. We demonstrate the first quantum simulation of an NMR spectrum, computing the zero-field spectrum of the methyl group of acetonitrile using four qubits of a trapped-ion quantum computer. We reduce the sampling cost of the quantum simulation by an order of magnitude using compressed sensing techniques. We show how the intrinsic decoherence of NMR systems may enable the zero-field simulation of classically hard molecules on relatively near-term quantum hardware and discuss how the experimentally demonstrated quantum algorithm can be used to efficiently simulate scientifically and technologically relevant solid-state NMR experiments on more mature devices. Our work opens a practical application for quantum computation.