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PyFLOSIC: Python-based Fermi-Löwdin orbital self-interaction correction.

Sebastian Schwalbe1, Lenz Fiedler1, Jakob Kraus1

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We introduce pyflosic, a Python tool for Fermi-Löwdin orbital self-interaction correction (FLO-SIC). This open-source implementation enhances quantum chemistry calculations by improving accuracy in electronic structure modeling.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Self-interaction error is a significant issue in electronic structure calculations, particularly for systems with localized electrons.
  • Accurate modeling of electronic properties is crucial for understanding chemical reactions and material behavior.

Purpose of the Study:

  • To present pyflosic, an open-source Python implementation of the Fermi-Löwdin orbital self-interaction correction (FLO-SIC).
  • To provide a versatile tool for researchers to apply and further develop FLO-SIC methods in quantum chemistry.

Main Methods:

  • Leveraging the Python Simulation of Chemistry Framework (PySCF) for electronic structure calculations.
  • Implementing Fermi-orbital descriptors for self-interaction correction estimation.
  • Integrating with the Atomic Simulation Environment (ASE) for geometry optimization.

Main Results:

  • Pyflosic supports various basis sets, quadrature grids, and exchange-correlation functionals (LDA, GGA, meta-GGA).
  • Automated initialization and optimization of Fermi-orbital descriptors are available.
  • The software has already enabled applications in chemical studies.

Conclusions:

  • Pyflosic offers a robust and modular platform for FLO-SIC calculations.
  • Its open-source nature and integration capabilities facilitate further advancements in self-interaction correction methods.
  • The tool enhances the accuracy of quantum chemistry simulations for various chemical systems.