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

Alexander Karabanov, Anniek Van Der Drift, Luke J. Edwards, Ilya Kuprov, Walter Köckenberger

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Pages (from-to)2658-2668
Number of pages11
JournalPhysical Chemistry Chemical Physics
Volume14
Issue number8
DOIs
StatePublished - 28 Feb 2012
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

Cite this