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

Strategies for state space restriction in densely coupled spin systems with applications to spin chemistry
Strategies for state space restriction in densely coupled spin systems with applications to spin chemistry
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.
0021-9606
174101-[10 pages]
Hogben, H. J.
62007c07-4c20-463b-aa63-37ed30520dbf
Hore, P. J.
4207308a-bb06-4267-92a0-7f1c53b4c25a
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Hogben, H. J.
62007c07-4c20-463b-aa63-37ed30520dbf
Hore, P. J.
4207308a-bb06-4267-92a0-7f1c53b4c25a
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065

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
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Organisations: Computational Systems Chemistry

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Local EPrints ID: 337126
URI: http://eprints.soton.ac.uk/id/eprint/337126
DOI: doi:10.1063/1.3398146
ISSN: 0021-9606
PURE UUID: febe64ea-6a08-4faf-b6c6-573be994e57f
ORCID for Ilya Kuprov: ORCID iD orcid.org/0000-0003-0430-2682

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Date deposited: 19 Apr 2012 12:24
Last modified: 15 Mar 2024 03:43

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Contributors

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

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