Derivatives of spin dynamics simulations

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 deri...

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Veröffentlicht in:The Journal of chemical physics 2009-12, Vol.131 (23), p.234108-234108-8
Hauptverfasser: Kuprov, Ilya, Rodgers, Christopher T.
Format: Artikel
Sprache:eng
Schlagworte:
Computer Simulation
Models, Molecular
Spin Labels
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Beschreibung
Zusammenfassung: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3267086