Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: KS-pies: Kohn-Sham Inversion Toolkit   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.

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The categories of this paper are: acc-phys
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The categories of this paper are: quant-ph
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The categories of this paper are: econ
32
The categories of this paper are: atom-ph
10
The categories of this paper are: q-bio
36
The categories of this paper are: cmp-lg
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The categories of this paper are: hep-ex
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The categories of this paper are: chao-dyn
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The categories of this paper are: nucl-ex
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The categories of this paper are: plasm-ph
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The categories of this paper are: cond-mat
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The categories of this paper are: math-ph
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The categories of this paper are: ao-sci
37
The categories of this paper are: supr-con
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The categories of this paper are: adap-org
1
The categories of this paper are: cs