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KS-pies: Kohn-Sham inversion toolkit.

Seungsoo Nam1, Ryan J McCarty2, Hansol Park1

  • 1Department of Chemistry, Yonsei University, 50 Yonsei-ro Seodaemun-gu, Seoul 03722, South Korea.

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Summary
This summary is machine-generated.

We present a user-friendly framework for Kohn-Sham (KS) inversion, simplifying the analysis and real-space conversion of KS potentials. This tool aims to increase the adoption of KS inversion methods in electronic structure research.

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Area of Science:

  • Computational chemistry
  • Quantum mechanics
  • Materials science

Background:

  • Kohn-Sham (KS) inversion is crucial for developing density functional theory (DFT) functionals.
  • Current KS inversion methods are underutilized due to implementation complexity.

Purpose of the Study:

  • To provide accessible and efficient implementations of KS inversion methods.
  • To facilitate the analysis and real-space conversion of KS potentials.

Main Methods:

  • Implementation of Zhao-Morrison-Parr and Wu-Yang KS inversion algorithms.
  • Development of a Python framework integrating with PySCF.
  • Provision of Fortran alternatives for performance-critical sections.

Main Results:

  • A simplified framework for KS inversion analysis and potential conversion.
  • Python scripts for ease of use and integration with PySCF.
  • Fortran code for computational efficiency.

Conclusions:

  • The developed framework lowers the barrier to entry for KS inversion methods.
  • This work promotes wider application of KS inversion in DFT research and functional development.