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Strategies for state space restriction in densely coupled spin systems with applications to spin chemistry

Hogben, H. J., Hore, P. J. and Kuprov, Ilya (2010) Strategies for state space restriction in densely coupled spin systems with applications to spin chemistry The Journal of Chemical Physics, 132, (17), 174101-[10 pages]. (doi:10.1063/1.3398146).

Record type: Article

Abstract

We propose three basis screening methods for state space restriction in Liouville space simulations of large densely coupled spin systems encountered in electron paramagnetic resonance (EPR) spectroscopy and spin chemistry. The methods are based on conservation law analysis, symmetry factorization, and the analysis of state space connectivity graphs. A reduction in matrix dimensions by several orders of magnitude is demonstrated for common EPR and spin chemistry systems.

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Published date: 4 May 2010
Organisations: Computational Systems Chemistry

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Local EPrints ID: 337126
URI: http://eprints.soton.ac.uk/id/eprint/337126
ISSN: 0021-9606
PURE UUID: febe64ea-6a08-4faf-b6c6-573be994e57f

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Date deposited: 19 Apr 2012 12:24
Last modified: 18 Jul 2017 06:04

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Contributors

Author: H. J. Hogben
Author: P. J. Hore
Author: Ilya Kuprov

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