Variational Quantum Eigensolver for the Analysis of High-Resolution NMR Spectra: Applications to AB and AB2 Spin Systems

TL;DR

This paper demonstrates the application of the Variational Quantum Eigensolver (VQE) to analyze high-resolution NMR spectra of AB and AB2 spin systems, showing promising results on NISQ devices.

Contribution

It introduces the use of VQE for NMR spectral analysis of specific spin systems, bridging quantum algorithms with spectroscopic applications.

Findings

VQE accurately determines ground state energies of spin systems.

Results align well with traditional variational methods.

Shows potential for quantum computing in spectroscopic analysis.

Abstract

The Variational Quantum Algorithms (VQAs) are hybrid quantum-classical algorithms and they can be used in the Nosiy Intermadiate Scale Quantum (NISQ) devises. The Variational Quantum Eigensolver (VQE) was suggested as a first VQA. VQE is based on the variational method of quantum mechanics and it is used to find the ground state energy of a quantum system. In this study, VQE is used for the analysis of NMR spectra for the AB and AB2 spin systems. The frequencies and the spin coupling values are obtained from the sample spectra for these spin systems. Then the Hamiltonians are written in terms of pauli spin operators and transformed into a suitable forms for quantum computer. By employing VQE the ground state energies are obtained for the related spin systems. They are found to be in good agreement with the results obtained from the known variation method.