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.
Bibliographical noteFunding Information:
We thank Kieron Burke for thoughtful manuscript feedback. S.N., H.P., and E.S. are thankful for support from the National Research Foundation of Korea (Grant Nos. NRF-2020R1A2C2007468 and NRF-2020R1A4A1017737). R.J.M is thankful for support from the University of California President’s Postdoctoral Fellowship and the National Science Foundation (Grant No. CHE 1856165).
© 2021 Author(s).
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry