Goodwin D L, Kuprov Ilya
School of Chemistry, University of Southampton, Highfield Campus, Southampton SO17 1BJ, United Kingdom.
J Chem Phys. 2015 Aug 28;143(8):084113. doi: 10.1063/1.4928978.
Auxiliary matrix exponential method is used to derive simple and numerically efficient general expressions for the following, historically rather cumbersome, and hard to compute, theoretical methods: (1) average Hamiltonian theory following interaction representation transformations; (2) Bloch-Redfield-Wangsness theory of nuclear and electron relaxation; (3) gradient ascent pulse engineering version of quantum optimal control theory. In the context of spin dynamics, the auxiliary matrix exponential method is more efficient than methods based on matrix factorizations and also exhibits more favourable complexity scaling with the dimension of the Hamiltonian matrix.
(1) 相互作用表象变换后的平均哈密顿量理论;(2) 核与电子弛豫的布洛赫 - 雷德菲尔德 - 旺斯尼斯理论;(3) 量子最优控制理论的梯度上升脉冲工程版本。在自旋动力学的背景下,辅助矩阵指数方法比基于矩阵分解的方法更高效,并且在哈密顿矩阵维度方面也表现出更有利的复杂度缩放。