Prospects for NMR Spectral Prediction on Fault-Tolerant Quantum Computers

TL;DR

This paper explores the potential of fault-tolerant quantum computers to simulate NMR spectra in low magnetic fields, offering a promising approach for complex molecular analysis.

Contribution

It presents a comprehensive analysis and explicit quantum circuits for simulating NMR spectra, highlighting early fault-tolerant quantum computing applications.

Findings

Quantum simulations can match experimental requirements for small molecules.

Certain cases are especially promising for early fault-tolerant quantum architectures.

The study provides explicit circuit constructions for quantum dynamics simulation.

Abstract

Advanced atomic magnetometers have made it possible to acquire nuclear magnetic resonance spectra in zero to ultralow magnetic fields. This regime carries the benefit of compact, low-cost instrumentation with reduced spin relaxation effects and the ability to probe phenomena that are inaccessible in conventional high-field experiments. A tradeoff is that the resulting spectra must be interpreted using simulations that are taxing for classical computation. Working by example for small-molecule and protein spectroscopy, we demonstrate that these simulations are a promising target for fault-tolerant quantum computation. Our holistic analysis spans from input selection to the construction of explicit circuits for qubitized quantum dynamics. By maintaining parity with experimental requirements, we demonstrate how certain cases might be especially promising for early fault-tolerant architectures.