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驱动耗散动力学的小矩阵路径积分

Small Matrix Path Integral for Driven Dissipative Dynamics.

作者信息

Makri Nancy

机构信息

Departments of Chemistry and Physics, University of Illinois, 505 S. Mathews Avenue, Urbana, Illinois 61801, United States.

出版信息

J Phys Chem A. 2021 Dec 9;125(48):10500-10506. doi: 10.1021/acs.jpca.1c08230. Epub 2021 Nov 23.

Abstract

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.

摘要

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。

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