LDISENTANGLED

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

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

[math]\displaystyle{ \tilde \chi^\sigma_{{\bf G,G}'}({\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 }[/math],

where [math]\displaystyle{ \tilde \epsilon_{n\bf k}^\sigma }[/math] is the disentangled band structure.

Related tags and articles

LWEIGHTED, LSCRPA, ALGO

Workflows that use this tag