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eminus

eminus is a pythonic electronic structure theory code. It implements plane wave density functional theory (DFT) 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

$$ \phi(\boldsymbol r) = -4\pi\mathcal L^{-1}\mathcal O\mathcal J n(\boldsymbol r). $$

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

def get_phi(atoms, n):
    return -4 * np.pi * atoms.Linv(atoms.O(atoms.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

A supplementary paper is available on arXiv. The following BibTeX key can be used

@Misc{Schulze2021,
  author    = {Schulze, Wanja T. and Schwalbe, Sebastian and Trepte, Kai and Gr{\"a}fe, Stefanie},
  title     = {eminus -- Pythonic electronic structure theory},
  year      = {2024},
  doi       = {10.48550/arXiv.2410.19438},
  publisher = {arXiv},
}

To cite a specific version one can select and cite it with Zenodo.

License

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