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,...
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| Format: | Journal article |
| Language: | English |
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2010
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| _version_ | 1826258660464001024 |
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| author | Hogben, H Hore, P Kuprov, I |
| author_facet | Hogben, H Hore, P Kuprov, I |
| author_sort | Hogben, H |
| collection | OXFORD |
| description | 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. |
| first_indexed | 2024-03-06T18:37:28Z |
| format | Journal article |
| id | oxford-uuid:0bbc17a1-fce3-43dd-b6a6-ef5c7b4295f1 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T18:37:28Z |
| publishDate | 2010 |
| record_format | dspace |
| spelling | oxford-uuid:0bbc17a1-fce3-43dd-b6a6-ef5c7b4295f12022-03-26T09:31:09ZStrategies for state space restriction in densely coupled spin systems with applications to spin chemistry.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:0bbc17a1-fce3-43dd-b6a6-ef5c7b4295f1EnglishSymplectic Elements at Oxford2010Hogben, HHore, PKuprov, IWe 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. |
| spellingShingle | Hogben, H Hore, P Kuprov, I Strategies for state space restriction in densely coupled spin systems with applications to spin chemistry. |
| title | Strategies for state space restriction in densely coupled spin systems with applications to spin chemistry. |
| title_full | Strategies for state space restriction in densely coupled spin systems with applications to spin chemistry. |
| title_fullStr | Strategies for state space restriction in densely coupled spin systems with applications to spin chemistry. |
| title_full_unstemmed | Strategies for state space restriction in densely coupled spin systems with applications to spin chemistry. |
| title_short | Strategies for state space restriction in densely coupled spin systems with applications to spin chemistry. |
| title_sort | strategies for state space restriction in densely coupled spin systems with applications to spin chemistry |
| work_keys_str_mv | AT hogbenh strategiesforstatespacerestrictionindenselycoupledspinsystemswithapplicationstospinchemistry AT horep strategiesforstatespacerestrictionindenselycoupledspinsystemswithapplicationstospinchemistry AT kuprovi strategiesforstatespacerestrictionindenselycoupledspinsystemswithapplicationstospinchemistry |