PyDFT: pure-python density functional theory

PyDFT is a pure-Python package for performing localized-orbital DFT calculations using Gaussian Type Orbitals.


PyDFT currently supports LDA and PBE exchange-correlation functionals. The purpose of PyDFT is mainly to serve as an educational tool to explain the inner workings of a DFT calculation. This program is not intended for professional calculations. It is not particularly fast nor offers a lot of features that more mature open-source of commercial packages offer. It does offer a unique insight into a working code and a considerable effort was made in documenting everything.


More information on the inner workings of PyDFT can be obtained from the textbook “Elements of Electronic Structure Theory” (specifically chapter 4), which is freely available via this website.

PyDFT has been developed at the Eindhoven University of Technology, Netherlands. PyDFT and its development are hosted on github. Bugs and feature requests are ideally submitted via the github issue tracker.

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