Derivatives of spin dynamics simulations.
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.
Kuprov
Ilya
I
Oxford e-Research Centre, University of Oxford, 7 Keble Road, Oxford OX1 3QG, United Kingdom. ilya.kuprov@oerc.ox.ac.uk
Rodgers
Christopher T
CT
D003198:Computer Simulation; D008958:Models, Molecular; D013113:Spin Labels
D013113:Spin Labels