pyflosic

pyflosic implements the Fermi-Löwdin orbital self-interaction correction (FLO-SIC) in Python using the pyscf framework to produce self-interaction-corrected electronic-structure calculations.

Key Features:

• Python implementation: FLO-SIC is implemented in Python for programmatic access and integration with Python scientific libraries.
• pyscf integration: Uses the pyscf framework and supports Gaussian-type basis sets and radial and angular quadrature grids for electronic-structure calculations.
• Exchange-correlation functionals: Supports LDA, GGA, and meta-GGA functionals provided via the libxc and xcfun libraries.
• Fermi-orbital descriptors: Provides automatic initialization of Fermi-orbital descriptors for FLO-SIC calculations.
• ASE optimization interface: Interfaces with ASE (Atomic Simulation Environment) to enable gradient-based optimization of Fermi-orbital descriptors.
• Modularity: Structured for modularity and extensibility to support further FLO-SIC methodological development.

Scientific Applications:

• Self-interaction correction: Application of FLO-SIC to reduce self-interaction errors in density-functional calculations.
• Electronic-structure and property calculations: Investigation of electronic structures and properties of molecules and materials with self-interaction-corrected methods.

Methodology:

Implements the FLO-SIC method in Python, leverages pyscf for electronic-structure and quantum-chemistry calculations, uses libxc and xcfun for LDA/GGA/meta-GGA functionals, supports Gaussian-type basis sets with radial and angular quadrature grids, provides automatic initialization of Fermi-orbital descriptors, and interfaces with ASE for gradient-based optimization.