Triple-resolution of spectral phases via semi-relativistic ab-initio RABBITT simulations DATA & WORKFLOW

This dataset contains the necessary atomic structure and input files to use the R-Matrix with Time-dependence code suite (open source and freely available) to replicate the results presented in "Triple-resolution of spectral phases via semi-relativistic ab-initio RABBITT simulations". Additionally, the output photoelectron momentum spectra data output from the RMT simulations are provided, to allow replication of the post-processing and spectral phase extraction processes in the absence of access to a large HPC cluster. Finally, a link is provided to a git repository hosted on gitlab.com where post-processing, spectral phase extraction, and visualisation tools are available to operate on these momentum spectra, and an interactive example is provided via a webhosted (via mybinder) Python Jupyter notebook.本数据集包含必要的原子结构文件与输入文件，可借助**含时R矩阵（R-Matrix with Time-dependence）代码套件**（该套件为开源免费软件），复现论文《基于半相对论从头算RABBITT模拟实现光谱相位的三重分辨率》（Triple-resolution of spectral phases via semi-relativistic ab-initio RABBITT simulations）中的研究结果。此外，本数据集还提供了由该含时R矩阵模拟生成的光电子动量谱数据，以便研究人员在无法访问大型高性能计算集群的情况下，复现后处理与光谱相位提取流程。最后，本数据集附带了托管于gitlab.com的Git代码仓库链接，其中包含可用于处理上述光电子动量谱的后处理、光谱相位提取与可视化工具；同时还通过基于mybinder托管的Python Jupyter Notebook提供了交互式示例。