LDISENTANGLED: Difference between revisions
(Restore description ---- separator) |
|||
| (3 intermediate revisions by the same user not shown) | |||
| Line 1: | Line 1: | ||
{{TAGDEF|LDISENTANGLED|[logical]|.FALSE.}} | {{TAGDEF|LDISENTANGLED|[logical]|.FALSE.}} | ||
Description: Selects the [[Constrained–random-phase–approximation_formalism# | Description: Selects the [[Constrained–random-phase–approximation_formalism#Disentanglement-cRPA_method_(d-cRPA)|disentanglement-cRPA method]]. | ||
---- | ---- | ||
Selects the cRPA method of Miyake, Aryasetiawan, and Imada{{cite|miyake:prb:80}}. Following screening is subtracted from the full RPA polarizability: | Selects the cRPA method of Miyake, Aryasetiawan, and Imada{{cite|miyake:prb:80}}. Following screening is subtracted from the full RPA polarizability: | ||
| Line 24: | Line 24: | ||
where <math>\tilde \epsilon_{n\bf k}^\sigma</math> is the disentangled band structure. | where <math>\tilde \epsilon_{n\bf k}^\sigma</math> is the disentangled band structure. | ||
== Related tags and articles== | == Related tags and articles == | ||
{{TAG|LWEIGHTED}}, | {{TAG|LWEIGHTED}}, | ||
{{TAG|LSCRPA}}, | {{TAG|LSCRPA}}, | ||
{{TAG|ALGO}} | {{TAG|ALGO}} | ||
{{sc|LDISENTANGLED| | {{sc|LDISENTANGLED|Howto|Workflows that use this tag}} | ||
== References == | == References == | ||
Latest revision as of 09:57, 20 March 2026
LDISENTANGLED = [logical]
Default: LDISENTANGLED = .FALSE.
Description: Selects the disentanglement-cRPA method.
Selects the cRPA method of Miyake, Aryasetiawan, and Imada[1]. 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.