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 SoftwareX. The following BibTeX key can be used
@Article{Schulze2025,
author = {Schulze, Wanja Timm and Schwalbe, Sebastian and Trepte, Kai and Gr\"afe, Stefanie},
title = {{eminus} --- Pythonic electronic structure theory},
year = {2025},
doi = {10.1016/j.softx.2025.102035},
issn = {2352-7110},
journal = {SoftwareX},
pages = {102035},
volume = {29},
}
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.
1 maintainer
Metadata
1 maintainer
Release files for eminus 3.2.2
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Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| eminus-3.2.2.tar.gz | 1.9 MB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| eminus-3.2.2-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 2.1 MB
Release files / eminus-3.2.2.tar.gz
| Download URL | eminus-3.2.2.tar.gz |
|---|---|
| Size | 1.9 MB |
| Tags | Source |
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uv/0.11.23 {"installer":{"name":"uv","version":"0.11.23","subcommand":["publish"]},"python":null,"implementation":{"name":null,"version":null},"distro":{"name":"Debian GNU/Linux","version":"13","id":"trixie","libc":null},"system":{"name":null,"release":null},"cpu":null,"openssl_version":null,"setuptools_version":null,"rustc_version":null,"ci":true}
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| Size | 262.7 kB |
| Tags | Python 3 |
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uv/0.11.23 {"installer":{"name":"uv","version":"0.11.23","subcommand":["publish"]},"python":null,"implementation":{"name":null,"version":null},"distro":{"name":"Debian GNU/Linux","version":"13","id":"trixie","libc":null},"system":{"name":null,"release":null},"cpu":null,"openssl_version":null,"setuptools_version":null,"rustc_version":null,"ci":true}
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