Division of Materials Science, Nanyang Technological University, Singapore.
J Chem Phys. 2013 Jul 7;139(1):014102. doi: 10.1063/1.4811777.
The Davydov D1 ansatz, which assigns individual bosonic trajectories to each spin state, is an efficient, yet extremely accurate trial state for time-dependent variation of the sub-Ohmic spin-boson model [N. Wu, L. Duan, X. Li, and Y. Zhao, J. Chem. Phys. 138, 084111 (2013)]. A surface hopping algorithm is developed employing the Davydov D1 ansatz to study the spin dynamics with a sub-Ohmic bosonic bath. The algorithm takes into account both coherent and incoherent dynamics of the population evolution in a unified manner, and compared with semiclassical surface hopping algorithms, hopping rates calculated in this work follow more closely the Marcus formula.
戴维多夫 D1 假定，将每个自旋态的单个玻色子轨迹分配给每个自旋态，是一种高效且非常准确的时变亚欧姆自旋-玻色子模型的尝试态 [N. Wu、L. Duan、X. Li 和 Y. Zhao，J. Chem. Phys. 138, 084111 (2013)]。我们开发了一种采用戴维多夫 D1 假定的表面跳跃算法来研究亚欧姆玻色子浴中的自旋动力学。该算法以统一的方式考虑了群体演化的相干和非相干动力学，与半经典表面跳跃算法相比，本文计算的跳跃率更符合马库斯公式。
