I. Kuprov
Bloch-Redfield-Wangsness theory engine implementation using symbolic processing software
Kuprov, I.; Wagner-Rundell, N.; Hore, P.J.
Authors
N. Wagner-Rundell
P.J. Hore
Abstract
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.
Citation
Kuprov, I., Wagner-Rundell, N., & Hore, P. (2007). Bloch-Redfield-Wangsness theory engine implementation using symbolic processing software. Journal of Magnetic Resonance, 184(2), 196-206. https://doi.org/10.1016/j.jmr.2006.09.023
Journal Article Type | Article |
---|---|
Publication Date | Feb 1, 2007 |
Deposit Date | Jan 17, 2008 |
Journal | Journal of Magnetic Resonance |
Print ISSN | 1090-7807 |
Publisher | Elsevier |
Peer Reviewed | Peer Reviewed |
Volume | 184 |
Issue | 2 |
Pages | 196-206 |
DOI | https://doi.org/10.1016/j.jmr.2006.09.023 |
Keywords | Relaxation theory, Symbolic processing, Wigner function, Irreducible spherical tensor, Rotation group, Software. |
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