Galicia Quantum Technologies Hub

Simulating NMR Spectra with a Quantum Computer

The proposed project aims to achieve accurate and efficient simulation of an NMR spectrum using a quantum computer. Starting with known values for the chemical shifts and coupling constants of the spin system, an algorithm has been developed to calculate the free induction decay (FID) signal of the molecule in question, as well as its NMR spectrum (which is essentially the Fourier transform of the FID signal).

Two main algorithms for tackling this task are proposed and analyzed, one based in quantum phase estimation and the other in the variational quantum eigensolver

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