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).
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Description/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.
| Item Type: | Article |
|---|---|
| ISSNs: | 0021-9606 (print) |
| Related URLs: | |
| Subjects: | Q Science > QD Chemistry |
| Divisions: | Faculty of Natural and Environmental Sciences > Chemistry > Magnetic Resonance |
| Item ID: | 337126 |
| Date Deposited: | 19 Apr 2012 12:24 |
| Last Modified: | 19 Apr 2012 12:24 |
| Contributors: | Hogben, H. J. (Author) Hore, P. J. (Author) Kuprov, Ilya (Author) |
| Date: | 4 May 2010 |
| Status: | Published |
| URI: | http://eprints.soton.ac.uk/id/eprint/337126 |
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