大自旋系统自旋弛豫理论的无对角化实现
Diagonalization-free implementation of spin relaxation theory for large spin systems
摘要：
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配合使用时，本文所报道的算法能够计算15个以上自旋的NMR系统的全弛豫超算符。
英文摘要：
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 Ha-miltonian is dominated by interactions other than Zeeman (e.g. in quadrupolar reson-ance, low-field EPR and Spin Chemistry). When used together with state space re-striction tools, the algorithm reported is capable of computing full relaxation supero-perators for NMR systems with more than 15 spins.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
