kMap.py: 一款用于光发射断层成像模拟与数据分析的Python程序
kMap.py: A Python program for simulation and data analysis in photoemission tomography
AI总结：
针对光发射断层成像的模拟与数据分析需求，开发了带PyQt图形界面的Python程序kMap.py，支持分子轨道动量图模拟、参数调节、实验数据比对及结构参数自动优化，可拓展该技术的应用范围。
摘要：
对于以取向良好的超薄薄膜形式吸附在金属表面的有机分子而言，角分辨光电子能谱已发展成为一种被称为光发射断层成像（photoemission tomography，PT）的技术。通过将光发射电子的末态近似为自由电子，PT利用光电流的角度依赖关系（即所谓的动量图或k图），并将其解释为初态分子轨道的傅里叶变换，从而深入了解有机/金属界面的几何结构和电子结构。\n在本文中，我们介绍kMap.py，这是一款Python程序，用户可通过基于PyQt的图形用户界面，模拟分子轨道的光发射动量图，并在模拟与实验之间进行一对一比对。基于末态的平面波近似，模拟动量图由实空间分子轨道分布的快速傅里叶变换数值计算得到，这些实空间分子轨道分布作为程序输入，取自密度泛函计算结果。该程序允许用户调整多个模拟参数，例如末态动能、分子取向或入射光场的偏振态。此外，程序还可加载实验光发射数据，实现直接的可视化比对，以及自动优化流程以确定分子的结构参数或分子轨道贡献的权重。随着越来越多的实验组采用光发射断层成像研究吸附层，我们预计kMap.py将作为一款理想的分析软件，进一步拓展PT的适用范围。
英文摘要：
For organic molecules adsorbed as well-oriented ultra-thin films on metallic surfaces, angle-resolved photoemission spectroscopy has evolved into a technique called photoemission tomography (PT). By approximating the final state of the photoemitted electron as a free electron, PT uses the angular dependence of the photocurrent, a so-called momentum map or k-map, and interprets it as the Fourier transform of the initial state's molecular orbital, thereby gains insights into the geometric and electronic structure of organic/metal interfaces. In this contribution, we present kMap.py which is a Python program that enables the user, via a PyQt-based graphical user interface, to simulate photoemission momentum maps of molecular orbitals and to perform a one-to-one comparison between simulation and experiment. Based on the plane wave approximation for the final state, simulated momentum maps are computed numerically from a fast Fourier transform of real space molecular orbital distributions, which are used as program input and taken from density functional calculations. The program allows the user to vary a number of simulation parameters such as the final state kinetic energy, the molecular orientation or the polarization state of the incident light field. Moreover, also experimental photoemission data can be loaded into the program enabling a direct visual comparison as well as an automatic optimization procedure to determine structural parameters of the molecules or weights of molecular orbitals contributions. With an increasing number of experimental groups employing photoemission tomography to study adsorbate layers, we expect kMap.py to serve as an ideal analysis software to further extend the applicability of PT.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
