论文标题
Qudpy:用于计算超快非线性光学响应的基于Python的工具
QuDPy: A Python-Based Tool For Computing Ultrafast Non-linear Optical Responses
论文作者
论文摘要
非线性光谱是一个发达的领域,具有理论和实验进步,可以帮助多个领域,包括化学,生物学和物理学。但是,基于模型哈密顿量的准确量子动态模拟需要正确解释相应的多维光谱信号。在本文中,我们介绍了代码的初始版本Qudpy(Python中的量子动力学),该版本解决了对基于模型系统(包括开放量子系统)的量子动力学模拟执行量子动态模拟的强大数值平台的需求。我们方法的一个重要特征是,可以通过直接的输入语法指定各种高阶光学响应途径,以双面Feynman图的形式指定,该语法指定了在系统的时间变化密度矩阵上作用于KET侧面或BRA侧面光学相互作用的时间顺序。我们使用QUTIP的量子动力学功能来模拟复杂系统的光谱响应,以计算模型系统的任何n级光学响应。我们提供了一系列示例计算,以说明我们方法的实用性。
Nonlinear Optical Spectroscopy is a well-developed field with theoretical and experimental advances that have aided multiple fields including chemistry, biology and physics. However, accurate quantum dynamical simulations based on model Hamiltonians are need to interpret the corresponding multi-dimensional spectral signals properly. In this article, we present the initial release of our code, QuDPy (quantum dynamics in python) which addresses the need for a robust numerical platform for performing quantum dynamics simulations based on model systems, including open quantum systems. An important feature of our approach is that one can specify various high-order optical response pathways in the form of double-sided Feynman diagrams via a straightforward input syntax that specifies the time-ordering of ket-sided or bra-sided optical interactions acting upon the time-evolving density matrix of the system. We use the quantum dynamics capabilities of QuTip for simulating the spectral response of complex systems to compute essentially any n-th-order optical response of the model system. We provide a series of example calculations to illustrate the utility of our approach.