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

Ilya Kuprov·Nicola Wagner-Rundell·P J Hore
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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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AlgorithmsComputer SimulationElectron Spin Resonance SpectroscopyMagnetic Resonance SpectroscopyModels, ChemicalModels, MolecularMolecular ConformationProgramming LanguagesSoftwareSpin LabelsJournal Article

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Ilya Kuprov, Nicola Wagner-Rundell, P J Hore. 2006-11-03. Bloch-Redfield-Wangsness theory engine implementation using symbolic processing software.. https://doi.org/10.1016/j.jmr.2006.09.023

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