LDISENTANGLED

LDISENTANGLED = [logical]
Default: LDISENTANGLED = .FALSE. 

Description: Selects the disentangled cRPA method.

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Selects the cRPA method of Miyake, Aryasetiawan, and Imada. Following screening is subtracted from the full RPA polarizability:

${\tilde {\chi }}_{{\bf {G,G}}'}^{\sigma }({\bf {q}},i\omega )={\frac {1}{N_{k}}}\sum _{\bf {k}}\sum _{nn'\in {\cal {T}}}{\frac {f_{n{\bf {k}}}-f_{n'{\bf {k-q}}}}{{\tilde {\epsilon }}_{n{\bf {k}}}-{\tilde {\epsilon }}_{n'{\bf {k-q}}}-i\omega }}\langle {\tilde {u}}_{n{\bf {k}}}^{\sigma }|e^{-i{\bf {(G+q)r}}}|{\tilde {u}}_{n'{\bf {k-q}}}^{\sigma '}\rangle \langle {\tilde {u}}_{n'{\bf {k-q}}}^{\sigma '}|e^{-i{\bf {(G'-q)r'}}}|{\tilde {u}}_{n{\bf {k}}}^{\sigma }\rangle$,

where ${\tilde {\epsilon }}_{n{\bf {k}}}^{\sigma }$ is the disentangled band structure.

Related tags and articles

LWEIGHTED, ALGO

Examples that use this tag