Bloch-Redfield-Wangsness theory engine implementation using symbolic processing software
Bloch-Redfield-Wangsness theory engine implementation using symbolic processing software
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.
relaxation theory, symbolic processing, wagner function, irreducible spherical tensor, rotation group, software
196-206
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Wagner-Rundell, Nicola
4a2854f6-aea7-4b5f-a82f-d188339fc43e
Hore, P.J.
cad4561e-9571-4b49-b633-1c0bb470d144
February 2007
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Wagner-Rundell, Nicola
4a2854f6-aea7-4b5f-a82f-d188339fc43e
Hore, P.J.
cad4561e-9571-4b49-b633-1c0bb470d144
Kuprov, Ilya, Wagner-Rundell, Nicola and Hore, P.J.
(2007)
Bloch-Redfield-Wangsness theory engine implementation using symbolic processing software.
Journal of Magnetic Resonance, 184 (2), .
(doi:10.1016/j.jmr.2006.09.023).
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.
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Published date: February 2007
Keywords:
relaxation theory, symbolic processing, wagner function, irreducible spherical tensor, rotation group, software
Organisations:
Computational Systems Chemistry
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Local EPrints ID: 347387
URI: http://eprints.soton.ac.uk/id/eprint/347387
PURE UUID: 4f60777d-a808-448f-b105-8313ed0d0180
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Date deposited: 27 Feb 2013 11:55
Last modified: 15 Mar 2024 03:43
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Author:
Nicola Wagner-Rundell
Author:
P.J. Hore
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