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

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.
Publication status:
Published

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Publisher copy:
10.1063/1.3398146

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
Journal of chemical physics More from this journal
Volume:
132
Issue:
17
Pages:
174101
Publication date:
2010-05-01
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
Language:
English
Keywords:
Pubs id:
pubs:54750
UUID:
uuid:0bbc17a1-fce3-43dd-b6a6-ef5c7b4295f1
Local pid:
pubs:54750
Source identifiers:
54750
Deposit date:
2012-12-19

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