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
The corresponding Python code (implying that the operators have been implemented properly) reads
phi = -4 * np.pi * Linv(O(J(n)))The package and all necessary dependencies can be installed with
pip install eminus
More information about installing eminus can be found here.
To learn more about the features, usage, or implementation of eminus, take a look inside the documentation.
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},
}
This project is licensed under the Apache 2.0 License. See the license page for more details.