DAMPyF:用于开放系统动力学模拟的DAMPF方法的Python实现
DAMPyF: a Python implementation of the DAMPF method for the simulation of open-system dynamics
AI总结:
DAMPyF是DAMPF方法的开源Python实现,用于数值精确模拟与玻色环境耦合的有限维量子系统,支持激发能量转移与分子光谱计算两种工作流,本文介绍了其相关模型、算法及使用内容。
AI中文摘要:
DAMPyF是 dissipation-assisted matrix product factorization(DAMPF,耗散辅助矩阵乘积分解)方法的开源Python实现,这是一种基于张量网络的方法,用于数值精确模拟与玻色环境耦合的有限维量子系统。该方法依赖于结构化库的赝模表示,以及包含系统和赝模的扩展系统密度矩阵的矩阵乘积态表示。DAMPyF目前提供两种工作流:第一种,支持单系统激发流形内的激发能量转移动力学,在此过程中系统激发会随时间传播;第二种,提供专为分子光谱定制的高级工作流,其中系统能级代表电子态,光相干性会随时间传播,用于后续计算线性光谱,包括吸收光谱和圆二色光谱。本文介绍了物理模型、DAMPF算法、面向用户的代码结构、安装与执行、输入输出格式以及最小示例。
英文摘要:
DAMPyF is an open-source Python implementation of the dissipation-assisted matrix product factorization (DAMPF) method, a tensor-network-based approach for the numerically exact simulation of finite-dimensional quantum systems coupled to bosonic environments. The method relies on a pseudomode representation of structured reservoirs and a matrix-product-state representation of the density matrix of the extended system, comprising the system and the pseudomodes. DAMPyF currently provides two workflows. First, it supports excitation energy-transfer dynamics within the single-system-excitation manifold, in which a system excitation is propagated in time. Second, it provides a high-level workflow tailored to molecular spectroscopy, in which the system levels represent electronic states and optical coherences are propagated for the subsequent computation of linear spectra, including absorption and circular dichroism. This paper describes the physical model, the DAMPF algorithm, the user-facing code structure, installation and execution, input and output formats, and minimal examples.