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Bloch-Redfield-Wangsness theory engine implementation using symbolic processing software.

Kuprov, I. and Wagner-Rundell, N. and Hore, P. J. (2007) 'Bloch-Redfield-Wangsness theory engine implementation using symbolic processing software.', Journal of magnetic resonance., 184 (2). pp. 196-206.


We describe a general method for the automated symbolic processing of Bloch-Redfield-Wangsness relaxation theory equations for liquid-phase spin dynamics in the algebraically challenging case of rotationally modulated interactions. The processing typically takes no more than a few seconds (on a contemporary single-processor workstation) and yields relaxation rate expressions that are completely general with respect to the spectral density functions, relative orientations, and magnitudes of the interaction tensors, with all cross-correlations accounted for. The algorithm easily deals with fully rhombic interaction tensors, and is able, with little if any modification, to treat a large variety of the relaxation mechanisms encountered in NMR, EPR, and spin dynamics in general.

Item Type:Article
Keywords:Relaxation theory, Symbolic processing, Wigner function, Irreducible spherical tensor, Rotation group, Software.
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Record Created:17 Jan 2008
Last Modified:08 Feb 2011 17:00

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