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Issue 8, 2012
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Quantum mechanical simulation of solid effect dynamic nuclear polarisation using Krylov–Bogolyubov time averaging and a restricted state-space

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Abstract

A strategy is described for simulations of solid effect dynamic nuclear polarisation that reduces substantially the dimension of the quantum mechanical problem. Averaging the Hamiltonian in the doubly rotating frame is used to confine the active space to the zero quantum coherence subspace. A further restriction of the Liouville space is made by truncating higher spin order states, which are weakly populated due to the presence of relaxation processes. Based on a dissipative transport equation, which is used to estimate the transport of the magnetisation starting from single spin order to higher spin order states, a minimal spin order for the states is calculated that needs to be taken into account for the spin dynamics simulation. The strategy accelerates individual spin calculations by orders of magnitude, thus making it possible to simulate the polarisation dynamics of systems with up to 25 nuclear spins.

Graphical abstract: Quantum mechanical simulation of solid effect dynamic nuclear polarisation using Krylov–Bogolyubov time averaging and a restricted state-space

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Publication details

The article was received on 13 Oct 2011, accepted on 16 Dec 2011 and first published on 20 Jan 2012


Article type: Paper
DOI: 10.1039/C2CP23233B
Citation: Phys. Chem. Chem. Phys., 2012,14, 2658-2668
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    Quantum mechanical simulation of solid effect dynamic nuclear polarisation using Krylov–Bogolyubov time averaging and a restricted state-space

    A. Karabanov, A. van der Drift, L. J. Edwards, I. Kuprov and W. Köckenberger, Phys. Chem. Chem. Phys., 2012, 14, 2658
    DOI: 10.1039/C2CP23233B

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