论文标题
KS-PIES：Kohn-Sham反转工具包
KS-pies: Kohn-Sham Inversion Toolkit
论文作者
论文摘要
KOHN-SHAM（KS）反演确定与给定电子密度相对应的KS电位和轨道，该过程在开发和评估密度功能理论中使用的功能时应用。尽管KS倒置有效用，但这些方法在研究界中的应用却很小。我们在一个框架中实施了Zhao-Morrison-Parr和Wu-Yang的KS反演方法，该框架简化了实际空间中产生的潜力的分析和转换。完整记录的Python脚本与PYSCF集成，PYSCF是一种流行的电子结构预测软件，并为计算热点提供了Fortran替代方案。
A Kohn-Sham (KS) inversion determines a KS potential and orbitals corresponding to a given electron density, a procedure that has applications in developing and evaluating functionals used in density functional theory. Despite the utility of KS inversions, application of these methods among the research community is disproportionately small. We implement the KS inversion methods of Zhao-Morrison-Parr and Wu-Yang in a framework that simplifies analysis and conversion of the resulting potential in real-space. Fully documented Python scripts integrate with PySCF, a popular electronic structure prediction software, and Fortran alternatives are provided for computational hot spots.
