标题： rhodent：用于分析实时TDDFT响应的Python包 显示英文标题

标题： rhodent: A Python package for analyzing real-time TDDFT response

摘要： 实时时间依赖密度泛函理论（rt-TDDFT）是一种用于研究物质在飞秒或光学范围内的动态响应的成熟方法。 在此方法中，Kohn-Sham（KS）波函数随时间向前传播，在原则上，可以在任何给定时间提取任何可观测量。 或者，通过进行傅里叶变换，可以提取光谱量。 有许多公开可用的代码实现了rt-TDDFT，它们在数值求解KS方程、可用的交换相关泛函以及分析能力方面有所不同。 对于rt-TDDFT的用户来说，这是一个不方便的情况，因为他们可能需要使用一个代码中提供的数值方法，但另一个代码中提供的分析方法。 在这里，我们介绍了rhodent，一个用于处理rt-TDDFT计算输出的模块化Python包。 我们的包可用于计算热载流子分布、能量、诱导密度和偶极矩，以及它们的各种分解。 在当前版本中，rhodent处理来自gpaw代码的计算结果，但可以很容易地扩展以支持其他rt-TDDFT代码。 此外，在线性响应假设下，rhodent可以从宽带扰动的响应中计算出对窄带激光的响应，大大加快了频率依赖激发的分析。 我们通过一组示例展示了rhodent的功能，这些示例包括由Al和Ag簇以及有机分子组成的系统。 显示英文摘要

摘要： Real-time time-dependent density functional theory (rt-TDDFT) is a well-established method for studying the dynamic response of matter in the femtosecond or optical range. In this method, the Kohn-Sham (KS) wave functions are propagated forward in time, and in principle, one can extract any observable at any given time. Alternatively, by taking a Fourier transform, spectroscopic quantities can be extracted. There are many publicly available codes implementing rt-TDDFT, which differ in their numeric solution of the KS equations, their available exchange-correlation functionals, and in their analysis capabilities. For users of rt-TDDFT, this is an inconvenient situation because they may need to use a numerical method that is available in one code, but an analysis method available in another. Here, we introduce rhodent, a modular Python package for processing the output of rt-TDDFT calculations. Our package can be used to calculate hot-carrier distributions, energies, induced densities, and dipole moments, and various decompositions thereof. In its current version, rhodent handles calculation results from the gpaw code, but can readily be extended to support other rt-TDDFT codes. Additionally, under the assumption of linear response, rhodent can be used to calculate the response to a narrow-band laser, from the response to a broad-band perturbation, greatly speeding up the analysis of frequency-dependent excitations. We demonstrate the capabilities of rhodent via a set of examples, for systems consisting of Al and Ag clusters and organic molecules.