WAVEDER

The file WAVEDER contains the derivative of the orbitals with respect to k, more precisely the matrix

$\langle \phi _{n'k}|{\bf {S}}|{\frac {\partial \phi _{nk}}{\partial k_{i}}}\rangle ={\frac {1}{\epsilon _{nk}-\epsilon _{n'k}}}\langle \phi _{n'k}|{\frac {\partial (\mathbf {H} -\epsilon _{nk}\mathbf {S} )}{\partial k_{i}}}|\phi _{nk}\rangle .$

Related Tags and Sections

GW calculations

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