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https://github.com/MICCoMpy/pycdft
https://github.com/MICCoMpy/pycdft
Last synced: 4 months ago
JSON representation
- Host: GitHub
- URL: https://github.com/MICCoMpy/pycdft
- Owner: MICCoMpy
- License: mit
- Created: 2021-06-07T10:54:52.000Z (about 3 years ago)
- Default Branch: master
- Last Pushed: 2021-06-07T10:55:09.000Z (about 3 years ago)
- Last Synced: 2024-01-15T19:51:59.667Z (5 months ago)
- Language: Python
- Size: 7.09 MB
- Stars: 5
- Watchers: 1
- Forks: 0
- Open Issues: 0
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Metadata Files:
- Readme: README.md
- License: LICENSE.md
Lists
- awesome-qc-programs - pycdft
README
# PyCDFT
A Python package for performing constrained density functional theory calculations
Please see the accompanying paper for details:
He Ma, Wennie Wang, Siyoung Kim, Man-Hin Cheng, Marco Govoni, Giulia Galli.
*J. Comp. Chem.* Accepted. [10.1002/JCC.26354](https://dx.doi.org/10.1002/JCC.26354) (2020); [arXiv](https://arxiv.org/abs/2005.08021)
Code is also released [here](https://doi.org/10.5281/zenodo.3821096)