Destination state screening of active spaces in spin dynamics simulations
Destination state screening of active spaces in spin dynamics simulations
We propose a novel avenue for state space reduction in time domain Liouville space spin dynamics simulations, using detectability as a selection criterion – only those states that evolve into or affect other detectable states are kept in the simulation. This basis reduction procedure (referred to as destination state screening) is formally exact and can be applied on top of the existing state space restriction techniques. As demonstrated below, in many cases this results in further reduction of matrix dimension, leading to considerable acceleration of many spin dynamics simulation types. Destination state screening is implemented in the latest version of the Spinach library (http://spindynamics.org).
228-232
Krzystyniak, M.
7b64b679-7300-4364-8eed-d3e1e1c0e237
Edwards, Luke J.
fc858f09-2669-4a26-9b25-6a00364954cd
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
11 March 2011
Krzystyniak, M.
7b64b679-7300-4364-8eed-d3e1e1c0e237
Edwards, Luke J.
fc858f09-2669-4a26-9b25-6a00364954cd
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Krzystyniak, M., Edwards, Luke J. and Kuprov, Ilya
(2011)
Destination state screening of active spaces in spin dynamics simulations.
Journal of Magnetic Resonance, 210 (2), .
(doi:10.1016/j.jmr.2011.03.010).
Abstract
We propose a novel avenue for state space reduction in time domain Liouville space spin dynamics simulations, using detectability as a selection criterion – only those states that evolve into or affect other detectable states are kept in the simulation. This basis reduction procedure (referred to as destination state screening) is formally exact and can be applied on top of the existing state space restriction techniques. As demonstrated below, in many cases this results in further reduction of matrix dimension, leading to considerable acceleration of many spin dynamics simulation types. Destination state screening is implemented in the latest version of the Spinach library (http://spindynamics.org).
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Published date: 11 March 2011
Organisations:
Computational Systems Chemistry
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Local EPrints ID: 337132
URI: http://eprints.soton.ac.uk/id/eprint/337132
PURE UUID: 865e0565-4279-40a4-a798-377d84ae2f32
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Date deposited: 19 Apr 2012 12:40
Last modified: 15 Mar 2024 03:43
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Author:
M. Krzystyniak
Author:
Luke J. Edwards
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