期刊
JOURNAL OF MAGNETIC RESONANCE
卷 209, 期 1, 页码 31-38出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jmr.2010.12.004
关键词
NMR; EPR; Relaxation; Simulation; Spin dynamics
资金
- EPSRC [EP/F065205/1, EP/H003789/1]
- Oxford e-Research Centre
- EPSRC [EP/F065205/2, EP/H003789/1, EP/F065205/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/F065205/1, EP/F065205/2, EP/H003789/1] Funding Source: researchfish
The Liouville space spin relaxation theory equations are reformulated in such a way as to avoid the computationally expensive Hamiltonian diagonalization step, replacing it by numerical evaluation of the integrals in the generalized cumulant expansion. The resulting algorithm is particularly useful in the cases where the static part of the Hamiltonian is dominated by interactions other than Zeeman (e.g. in quadrupolar resonance, low-field EPR and Spin Chemistry). When used together with state space restriction tools, the algorithm reported is capable of computing full relaxation superoperators for NMR systems with more than 15 spins. (C) 2010 Elsevier Inc. All rights reserved.
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