Diagonalization-free implementation of spin relaxation theory for large spin systems
Diagonalization-free implementation of spin relaxation theory for large spin systems
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DOI：
10.1016/j.jmr.2010.12.004
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发表时间：
2011-03-01
影响因子：
2.2
通讯作者：
Kuprov, Ilya
中科院分区：
文献类型：
--
作者：
Kuprov, Ilya
刘维空间自旋弛豫理论方程的重新制定的方式，以避免计算昂贵的哈密顿对角化步骤，取代它的数值计算的积分在广义累积展开。由此产生的算法是特别有用的情况下，静态部分的哈密顿量是占主导地位的相互作用以外的塞曼（例如，在四极共振，低场EPR和自旋化学）。当与状态空间约束工具一起使用时，该算法能够计算具有超过15个自旋的NMR系统的全弛豫超算子。(C)2010年爱思唯尔公司All rights reserved.
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.