Study of nuclear magnetic resonance spectra with the multi-modal multi-level quantum complex exponential least squares algorithm

Abstract

We present a novel application of the multi-modal, multi-level quantum complex exponential least squares (MM-QCELS) algorithm, a state-of-the-art, early fault-tolerant quantum phase estimation (QPE) technique, to the simulation and analysis of nuclear magnetic resonance (NMR) of spin systems. By leveraging the robustness and precision of MM-QCELS, we demonstrate enhanced phase resolution in quantum simulations of spin dynamics, also in systems with complex coupling topologies. Our approach enables accurate extraction of spectral features with up to an order of magnitude fewer evaluations of the time series signal in comparison with the conventional Fourier transform, making a significant step toward scalable quantum simulations of NMR Hamiltonians. This work bridges an advanced quantum algorithm design with a practical spectroscopic application, offering a promising new approach for a quantum-based chemical analysis.