Literature DB >> 26328824

Auxiliary matrix formalism for interaction representation transformations, optimal control, and spin relaxation theories.

D L Goodwin1, Ilya Kuprov1.   

Abstract

Auxiliary matrix exponential method is used to derive simple and numerically efficient general expressions for the following, historically rather cumbersome, and hard to compute, theoretical methods: (1) average Hamiltonian theory following interaction representation transformations; (2) Bloch-Redfield-Wangsness theory of nuclear and electron relaxation; (3) gradient ascent pulse engineering version of quantum optimal control theory. In the context of spin dynamics, the auxiliary matrix exponential method is more efficient than methods based on matrix factorizations and also exhibits more favourable complexity scaling with the dimension of the Hamiltonian matrix.

Year:  2015        PMID: 26328824     DOI: 10.1063/1.4928978

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  3 in total

1.  Spin System Modeling of Nuclear Magnetic Resonance Spectra for Applications in Metabolomics and Small Molecule Screening.

Authors:  Hesam Dashti; William M Westler; Marco Tonelli; Jonathan R Wedell; John L Markley; Hamid R Eghbalnia
Journal:  Anal Chem       Date:  2017-11-07       Impact factor: 6.986

2.  Using molecular dynamics trajectories to predict nuclear spin relaxation behaviour in large spin systems.

Authors:  Ilya Kuprov; Laura C Morris; John N Glushka; James H Prestegard
Journal:  J Magn Reson       Date:  2020-12-13       Impact factor: 2.229

3.  Large-scale NMR simulations in liquid state: A tutorial.

Authors:  Ilya Kuprov
Journal:  Magn Reson Chem       Date:  2017-11-27       Impact factor: 2.447

  3 in total

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