Derivatives of spin dynamics simulations

Details Derivatives of spin dynamics simulations Derivatives of spin dynamics simulations

2009-10-19

arxiv.org/abs/0910.3593v1

Physics

Chemical Physics

Accepted by The Journal of Chemical Physics

Scientific paper

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.

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