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logo](https://gitlab.com/wangenau/eminus/-/raw/main/docs/_static/logo/eminus_logo.png)\n\n# eminus\n[![Version](https://img.shields.io/pypi/v/eminus?color=1a962b\u0026logo=python\u0026logoColor=a0dba2\u0026label=Version)](https://pypi.org/project/eminus)\n[![License](https://img.shields.io/badge/license-Apache2.0-1a962b?logo=python\u0026logoColor=a0dba2\u0026label=License)](https://wangenau.gitlab.io/eminus/license.html)\n[![Python](https://img.shields.io/pypi/pyversions/eminus?color=1a962b\u0026logo=python\u0026logoColor=a0dba2\u0026label=Python)](https://wangenau.gitlab.io/eminus/installation.html)\n[![Coverage](https://img.shields.io/gitlab/pipeline-coverage/wangenau%2Feminus?branch=main\u0026color=1a962b\u0026logo=gitlab\u0026logoColor=a0dba2\u0026label=Coverage)](https://wangenau.gitlab.io/eminus/htmlcov)\n[![Chat](https://img.shields.io/badge/Chat-Discord-1a962b?logo=discord\u0026logoColor=a0dba2)](https://discord.gg/k2XwdMtVec)\n[![DOI](https://img.shields.io/badge/DOI-10.1016/j.softx.2025.102035-1a962b?logo=DOI\u0026logoColor=a0dba2)](https://doi.org/10.1016/j.softx.2025.102035)\n\neminus is a pythonic electronic structure theory code.\nIt implements plane wave density functional theory (DFT) with self-interaction correction (SIC) functionalities.\nThe goal is to create a simple code that is easy to read and easy to extend while using minimal dependencies.\nIt is built upon the [DFT++](https://arxiv.org/abs/cond-mat/9909130) pragmas proposed by Tomas Arias et al. that aim to let programming languages and theory coincide.\nThis can be shown by, e.g., solving the Poisson equation. In the operator notation of DFT++ the equation reads\n\n$$\n\\phi(\\boldsymbol r) = -4\\pi\\mathcal L^{-1}\\mathcal O\\mathcal J n(\\boldsymbol r).\n$$\n\nThe corresponding Python code (implying that the operators have been implemented properly) reads\n\n```python\ndef get_phi(atoms, n):\n    return -4 * np.pi * atoms.Linv(atoms.O(atoms.J(n)))\n```\n\n## Installation\n\nThe [package](https://pypi.org/project/eminus) and all necessary dependencies can be installed with\n\n```terminal\npip install eminus\n```\n\nMore information about installing eminus can be found [here](https://wangenau.gitlab.io/eminus/installation.html).\n\n## Documentation\n\nTo learn more about the features, usage, or implementation of eminus, take a look inside the [documentation](https://wangenau.gitlab.io/eminus).\n\n## Citation\n\nA supplementary paper is available on [SoftwareX](https://www.sciencedirect.com/science/article/pii/S2352711025000020). The following BibTeX key can be used\n\n```terminal\n@Article{Schulze2025,\n  author  = {Schulze, Wanja Timm and Schwalbe, Sebastian and Trepte, Kai and Gr\\\"afe, Stefanie},\n  title   = {{eminus} --- Pythonic electronic structure theory},\n  year    = {2025},\n  doi     = {10.1016/j.softx.2025.102035},\n  issn    = {2352-7110},\n  journal = {SoftwareX},\n  pages   = {102035},\n  volume  = {29},\n}\n```\n\nTo cite a specific version one can select and cite it with [Zenodo](https://doi.org/10.5281/zenodo.5720635).\n\n## License\n\nThis project is licensed under the Apache 2.0 License. See the [license page](https://wangenau.gitlab.io/eminus/license.html) for more details.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fwangenau%2Feminus","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fwangenau%2Feminus","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fwangenau%2Feminus/lists"}