LDISENTANGLED: Difference between revisions
(Fix broken anchor (section renamed); "disentanglement-cRPA method" hyphen; Related tags spacing; remove ----) |
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{{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: | ||
::<math>\tilde \chi^\sigma_{{\bf G,G}'}({\bf q},i\omega)= | ::<math>\tilde \chi^\sigma_{{\bf G,G}'}({\bf q},i\omega)= | ||
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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}}, | ||
Revision as of 09:17, 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.