KS-pies: Kohn-Sham inversion toolkit

Seungsoo Nam, Ryan J. McCarty, Hansol Park, Eunji Sim

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)


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.

Original languageEnglish
Article number124122
JournalJournal of Chemical Physics
Issue number12
Publication statusPublished - 2021 Mar 28

Bibliographical note

Publisher Copyright:
© 2021 Author(s).

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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