Derivatives of spin dynamics simulations

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.

Accepted by The Journal of Chemical Physics

References in corpus (2)

• Polynomially scaling spin dynamics simulation algorithm based on adaptive state space restriction
• Cooperating or Fighting with Control Noise in the Optimal Manipulation of Quantum Dynamics

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