Makri Nancy
Department of Chemistry, Department of Physics, and Illinois Quantum Information Science and Technology Center, University of Illinois, 505 S. Mathews Avenue, Urbana, Illinois 61801, United States.
J Chem Theory Comput. 2024 Oct 8;20(19):8405-8411. doi: 10.1021/acs.jctc.4c00980. Epub 2024 Sep 20.
The anharmonic small matrix path integral (anh-SMatPI) algorithm is adapted to composite environments, where each anharmonic bath unit couples to the system and to its own harmonic bath. The propagation matrices are obtained from numerical evaluation of the composite influence functional, which is based on separate iterative path integral calculations for each bath module. The numerically exact nature of the algorithm is demonstrated on a two-level system (TLS) coupled to dissipative TLS baths of one, two, and 50 units.
非谐小矩阵路径积分(anh-SMatPI)算法适用于复合环境,其中每个非谐浴单元与系统及其自身的谐浴耦合。传播矩阵通过对复合影响泛函的数值评估获得,该复合影响泛函基于对每个浴模块的单独迭代路径积分计算。该算法的数值精确性在与一个、两个和50个单元的耗散双能级系统(TLS)浴耦合的双能级系统(TLS)上得到了证明。