Memory propagator matrix for long-time dissipative charge transfer dynamics
Memory propagator matrix for long-time dissipative charge transfer dynamics
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DOI：
10.1080/00268976.2012.700408
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发表时间：
2012-01-01
影响因子：
1.7
通讯作者：
Makri, Nancy
中科院分区：
文献类型：
--
作者：
Lambert, Roberto;Makri, Nancy
迭代路径积分方法提供了一个精确的数值方法来研究耦合到耗散池中的量子系统的动力学。这些方法涉及一步一步的传播的广义多时间约化密度矩阵的传播，包括影响功能的相互作用，跨越浴诱导的记忆长度。低频浴导致长的内存，可以跨越许多时间步长，需要使用过滤程序，选择和存储只有统计上显着的路径段，避免存储整个稀疏传播。本文进一步提高了迭代路径积分方法，通过确定性的程序，确定在计算开始时的所有内存长度的路径段的权重超过选定的阈值，并建立在所有传播步骤中使用的传播矩阵。一个装仓过程允许有效的配对的传播器的建设中所需的路径段。额外的节省是通过一个简单的标准，用于评估一个选定的路径选择阈值传播之前的充分性。紧束缚模型的电荷转移在扩展系统的应用程序揭示了重要的作用浴诱导的记忆动力学这些系统。
Iterative path integral methods provide a numerically exact approach to the dynamics of a quantum system coupled to a dissipative bath. These methods involve step-by-step propagation of a generalized multi-time reduced density matrix with a propagator that includes influence functional interactions that span the bath-induced memory length. Low-frequency baths lead to long memory that can span many time steps, necessitating the use of filtering procedures that select and store only statistically significant path segments, avoiding storage of the entire sparse propagator. The present paper further enhances the iterative path integral methodology through a deterministic procedure that identifies at the start of the calculation all memory-length path segments whose weights exceed a chosen threshold and builds the propagator matrix for use in all propagation steps. A binning procedure allows efficient pairing of path segments required in the construction of the propagator. Additional savings are achieved via a simple criterion for assessing the adequacy of a chosen path selection threshold prior to propagation. Application to a tight-binding model for charge transfer in extended systems reveals the important role of bath-induced memory on the dynamics of these systems.