Design and Implementation of Runge–Kutta Methods for MAS NMR Lineshape Calculations
✍ Scribed by J.H. Kristensen; G.L. Hoatson; R.L. Vold
- Publisher
- Elsevier Science
- Year
- 2001
- Tongue
- English
- Weight
- 235 KB
- Volume
- 170
- Category
- Article
- ISSN
- 0021-9991
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✦ Synopsis
Neumann equation in a form with a vanishing stiffness ratio. Based on this form we have designed modified explicit Runge-Kutta methods, which are stable and accurate in the fast motion regime. The results have shown that the Runge-Kutta methods improve the computational efficiency for small systems by a factor between two and five compared with the eigenvalue method. The efficiency increases with the dimension of the system, and for large systems the improvement approaches an order of magnitude. This is an important result because of the long computation times involved in MAS NMR lineshape calculations.