KS-pies: Kohn–Sham inversion toolkit
نویسندگان
چکیده
A Kohn-Sham (KS) inversion determines a KS potential and orbitals corresponding to given electron density, procedure that has applications in developing evaluating functionals used density functional theory. Despite the utility of inversions, application these methods among research community is disproportionately small. We implement Zhao-Morrison-Parr Wu-Yang framework simplifies analysis conversion resulting real-space. Fully documented Python scripts integrate with PySCF, popular electronic structure prediction software, Fortran alternatives are provided for computational hot spots.
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ژورنال
عنوان ژورنال: Journal of Chemical Physics
سال: 2021
ISSN: ['1520-9032', '1089-7690', '0021-9606']
DOI: https://doi.org/10.1063/5.0040941