Spin system trajectory analysis under optimal control pulses
Spin system trajectory analysis under optimal control pulses
Several methods are proposed for the analysis, visualization and interpretation of high-dimensional spin system trajectories produced by quantum mechanical simulations. It is noted that expectation values of specific observables in large spin systems often feature fast, complicated and hard-to-interpret time dynamics and suggested that populations of carefully selected subspaces of states are much easier to analyze and interpret. As an illustration of the utility of the proposed methods, it is demonstrated that the apparent “noisy” appearance of many optimal control pulses in NMR and EPR spectroscopy is an illusion – the underlying spin dynamics is shown to be smooth, orderly and very tightly controlled.
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
27 February 2013
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Kuprov, Ilya
(2013)
Spin system trajectory analysis under optimal control pulses.
Journal of Magnetic Resonance.
(doi:10.1016/j.jmr.2013.02.012).
Abstract
Several methods are proposed for the analysis, visualization and interpretation of high-dimensional spin system trajectories produced by quantum mechanical simulations. It is noted that expectation values of specific observables in large spin systems often feature fast, complicated and hard-to-interpret time dynamics and suggested that populations of carefully selected subspaces of states are much easier to analyze and interpret. As an illustration of the utility of the proposed methods, it is demonstrated that the apparent “noisy” appearance of many optimal control pulses in NMR and EPR spectroscopy is an illusion – the underlying spin dynamics is shown to be smooth, orderly and very tightly controlled.
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Published date: 27 February 2013
Organisations:
Computational Systems Chemistry
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Local EPrints ID: 352153
URI: http://eprints.soton.ac.uk/id/eprint/352153
PURE UUID: 62eba510-6319-4bdd-a97c-45aa9ad4f17c
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Date deposited: 07 May 2013 11:44
Last modified: 15 Mar 2024 03:43
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