KS-pies: Kohn-Sham Inversion Toolkit
arXiv:2008.08783 · doi:10.1063/5.0040941
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.
13 pages, 4 figures, 11 blocks of code
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Cited by in corpus (7)
- Inverse Kohn-Sham Density Functional Theory: Progress and Challenges
- Accurate Kohn-Sham auxiliary system from the ground state density of solids
- Seven Useful Questions in Density Functional Theory
- Density-potential inversion from Moreau-Yosida regularization
- Kohn-Sham inversion with mathematical guarantees
- Can the Hartree-Fock kinetic energy exceed the exact kinetic energy?
- The complete inverse Kohn-Sham problem: from the density to the energy