KS-pies: Kohn-Sham Inversion Toolkit

TL;DR

This paper introduces KS-pies, a Python toolkit that simplifies Kohn-Sham inversion procedures, enabling easier analysis and integration with existing electronic structure software for density functional theory applications.

Contribution

The paper presents a comprehensive, user-friendly Python toolkit implementing Zhao-Morrison-Parr and Wu-Yang KS inversion methods with seamless integration into PySCF.

Findings

Facilitates easier KS potential analysis and conversion.

Provides open-source Python scripts and Fortran alternatives.

Enhances accessibility of KS inversion techniques for research.

Abstract

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.