KS-pies: Kohn–Sham inversion toolkit
Seungsoo Nam, Ryan J. McCarty, Hansol Park, Eunji Sim
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.
Topics & Concepts
Python (programming language)Inversion (geology)Scripting languageFortranComputer scienceComputational scienceAlgorithmTheoretical computer scienceData miningProgramming languageData structureComputationSoftwareAtomic orbitalAdvanced Chemical Physics StudiesCrystallography and molecular interactionsMachine Learning in Materials Science