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ifilot committed Sep 30, 2024
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PyPWDFT: pure-python plane-wave density functional theory
=========================================================

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* There are **no** pseudo-potentials, nor any :math:`\vec{k}`-point sampling outside of the
:math:`\Gamma`-point.
* Lowest Kohn-Sham states are found using the Arnoldi iterative procedure.
* Slater exchange functional
* Vosko-Wilk-Nusair correlation functional (VWN5)
* Dualism: the same basis set is used to describe both the molecular orbitals
as well as the electron density.
* A :class:`pypwdft.SystemBuilder` class is used for quick generation of example
structures.
* The self-consistent field procedure allows for verbose (detailed output)
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