eminus

eminus is a pythonic plane wave density functional theory (DFT) code with self-interaction correction (SIC) functionalities. The goal is to create a simple code that is easy to read and easy to extend while using minimal dependencies. It is built upon the DFT++ pragmas proposed by Tomas Arias et al. that aim to let programming languages and theory coincide. This can be shown by, e.g., solving the Poisson equation. In the operator notation of DFT++ the equation reads

$$ \boldsymbol \phi = 4\pi\hat L^{-1}\hat O\hat J \boldsymbol n. $$

The corresponding Python code (implying that the operators have been implemented properly) reads

phi = -4 * np.pi * Linv(O(J(n)))

Installation

The package and all necessary dependencies can be installed with

pip install eminus

More information about installing eminus can be found here.

Documentation

To learn more about the features, usage, or implementation of eminus, take a look inside the documentation.

Citation

The project has been published with Zenodo and has an assigned DOI. The following BibTeX key can be used

  @Misc{Schulze2021,
   author    = {Wanja Timm Schulze and Kai Trepte and Sebastian Schwalbe},
   title     = {eminus},
   year      = {2021},
   month     = nov,
   doi       = {10.5281/zenodo.5720635},
   publisher = {Zenodo},
  }

License

This project is licensed under the Apache 2.0 License. See the license page for more details.

Changelog

v2.7.1 - Feb 09, 2024

• New features
  • Stabilized Fermi smearing!
• Updated docs
  • Restyle many documentation pages
  • Add a citation page
  • Add an overview page with a workflow example
  • Add a smearing example
• Miscellaneous
  • Small performance improvements
  • Temperature unit conversion functions
  • Tests for the smearing implementation
  • Update Ruff rules
  • Misc coding style updates

v2.7.0 - Jan 19, 2024

• New features
  • Add k-points!
    • Add k-point dependent calculations
    • Add a k-points object
    • Add a band structure, k-point, and Brillouin zone viewer
    • Add minimization functions for fixed Hamiltonians
  • Add a symmetry extra to symmetrize k-points
• Updated docs
  • Add k-point examples
  • Increase coverage precision
• Coding style
  • Activate several Ruff rules
  • Lint check notebooks
  • Rewrite operator handling
  • Add a lot of new tests
• Miscellaneous
  • Add a contour line viewer
  • Plot lattice vectors in the view_atoms function
  • Add a NixOS CI test
  • Add a Nix lock file
  • Use Python 3.12 as the CI base image
  • Move Matplotlib to dev extras
  • Unpin the notebook version
  • Small performance improvements, e.g, in Atoms object creation
• Experimental
  • Smearing functionalities