Background

This chapter provides an overview of the fundamentals behind the HQS Qorrelator App.

In the first section, NMR, we describe the basics of nuclear magnetic resonance (NMR) from both experimental and theoretical perspectives. We discuss, for example, the different relevant parameters entering an NMR calculation, such as the chemical shifts and the couplings between nuclear spins, and introduce the relevant Hamiltonian of a molecule for NMR.

In maths, we describe in greater detail the mathematics behind the calculation of spectra in the HQS Qorrelator App.

The last section, Quantum Computing, explains how quantum computers can be used to calculate NMR spectra. We analyze the relevant algorithms and discuss the influence of noise on spectrum calculations on quantum computers.