Derivatives of spin dynamics simulations

TL;DR

This paper introduces analytical equations for derivatives in spin dynamics simulations, enhancing speed, accuracy, and reliability over traditional finite difference methods, with applications in optimization and stability analysis.

Contribution

It presents novel analytical derivative equations for spin dynamics, improving computational efficiency and accuracy in simulation-based analyses.

Findings

Derivatives are computed faster and more accurately than finite difference methods.

The methods improve fitting, optimization, and stability analysis of spin dynamics simulations.

Applications span NMR, EPR, and spin chemistry experiments.

Abstract

We report analytical equations for the derivatives of spin dynamics simulations with respect to pulse sequence and spin system parameters. The methods described are significantly faster, more accurate and more reliable than the finite difference approximations typically employed. The resulting derivatives may be used in fitting, optimization, performance evaluation and stability analysis of spin dynamics simulations and experiments. Keywords: NMR, EPR, simulation, analytical derivatives, optimal control, spin chemistry, radical pair.