WAVEDER: Difference between revisions

Latest revision as of 08:14, 20 October 2023

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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 The file {{FILE|WAVEDER}} contains the derivative of the orbitals with respect to '''k''', more precisely the matrix
-<math> \langle \phi_{n'k} |  \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. </math>
+<math> \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. </math>
 == Related Tags and Sections ==
-{{TAG|GW recipes}}
+{{TAG|GW calculations}}
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-[[The_VASP_Manual|Contents]]
+[[Category:Files]][[Category:Input files]][[Category:Output files]]
-[[Category:Files]]