Makri Nancy
Departments of Chemistry and Physics, University of Illinois, 505 S. Mathews Avenue, Urbana, Illinois 61801, United States.
J Phys Chem A. 2021 Dec 9;125(48):10500-10506. doi: 10.1021/acs.jpca.1c08230. Epub 2021 Nov 23.
The small matrix decomposition of the quasi-adiabatic propagator path integral (SMatPI) for a system coupled to a harmonic bath, which accounts for multitime memory correlations in the influence functional without the use of tensors, is extended to include a time-dependent term that drives the system. In the case of a periodic field, the algorithm requires the construction of SMatPI matrices initialized over a short time interval. The SMatPI algorithm circumvents the large array storage of tensor-based iterative path integral decompositions and, in the case of a periodic field, also eliminates the demanding tensor multiplication at each time step, leading to dramatic savings which allow the fully quantum mechanical treatment of multistate systems and long-memory environments.
对于耦合到简谐振子浴的系统,准绝热传播子路径积分(SMatPI)的小矩阵分解考虑了影响泛函中的多时间记忆关联,且无需使用张量,现扩展到包含驱动系统的含时项。在周期性场的情况下,该算法需要构建在短时间间隔内初始化的SMatPI矩阵。SMatPI算法避免了基于张量的迭代路径积分分解所需的大量数组存储,并且在周期性场的情况下,还消除了每个时间步所需的复杂张量乘法,从而大幅节省计算量,使得能够对多态系统和具有长记忆的环境进行完全量子力学处理。