Electronic structure of solids (vp.dft)
Plane-wave density-functional theory for crystals.
- name the material, the plane-wave cutoff and the k-point mesh
- get back the total energy, the band energies and the band gap
Checked against an independent NumPy implementation and published band energies.
Part of the distribution vipyr-chem; it runs from a checkout of the
repository. Planned on PyPI as pip install vipyr[chem].
Functions
-
vp.dft.pw - The iterative engine: the same Kohn-Sham calculation as dft/pwdft.viv, without ever forming the Hamiltonian as a matrix.