First-principles simulation of spin diffusion in static solids using dynamic mean-field theory

TL;DR

This paper demonstrates that spin dynamic mean-field theory (spinDMFT) can efficiently and accurately simulate spin diffusion and zero-quantum line shapes in static solids, matching experimental data.

Contribution

It introduces the application of spinDMFT to spectral spin diffusion and zero-quantum line shape simulations, expanding its use in magnetic resonance research.

Findings

SpinDMFT accurately matches experimental data for test substances.

The method efficiently simulates spectral spin diffusion and line shapes.

It requires only dipolar couplings as input and handles large spin ensembles.

Abstract

The dynamics of disordered nuclear spin ensembles are the subject of nuclear magnetic resonance studies. Due to the through-space long-range dipolar interaction generically many spins are involved in the time evolution, so that exact brute force calculations are impossible. The recently established spin dynamic mean-field theory (spinDMFT) represents an efficient and unbiased alternative to overcome this challenge. The approach only requires the dipolar couplings as input and the only prerequisite for its applicability is that each spin interacts with a large number of other spins. In this article, we show that spinDMFT can be used to describe spectral spin diffusion in static samples and to simulate zero-quantum line shapes which eluded an efficient quantitative simulation so far to the best of our knowledge. We perform benchmarks for two test substances that establish an excellent match with published experimental data. As spinDMFT combines low computational effort with high accuracy, we strongly suggest to use it for large-scale simulations of spin diffusion, which are important in various areas of magnetic resonance.