Hybrid quantum-classical method for simulating high-temperature dynamics of nuclear spins in solids

TL;DR

This paper introduces a hybrid quantum-classical approach to simulate high-temperature nuclear spin dynamics in solids, enabling accurate predictions of NMR free induction decay for various lattice structures.

Contribution

A novel hybrid simulation method combining quantum and classical spins to accurately model NMR spin dynamics in solids.

Findings

Accurate FID predictions for 1D, 2D, and 3D lattices.

Efficient estimation of prediction accuracy by varying quantum cluster size.

Applicable to a broad range of spin interactions.

Abstract

First-principles calculations of high-temperature spin dynamics in solids in the context of nuclear magnetic resonance (NMR) is a long-standing problem, whose conclusive solution can significantly advance the applications of NMR as a diagnostic tool for material properties. In this work, we propose a new hybrid quantum-classical method for computing NMR free induction decay(FID) for spin $1/2$ lattices. The method is based on the simulations of a finite cluster of spins $1/2$ coupled to an environment of interacting classical spins via a correlation-preserving scheme. Such simulations are shown to lead to accurate FID predictions for one-, two- and three-dimensional lattices with a broad variety of interactions. The accuracy of these predictions can be efficiently estimated by varying the size of quantum clusters used in the simulations.