LSCRPA: Difference between revisions
Created page with "{{TAGDEF|LSCRPA|[logical]|.FALSE.}} Description: {{TAG|LSCRPA}} selects the spectral cRPA method. ---- Selects the spectral cRPA method where following screening effects are subtracted from the full RPA polarizability ::<math>\tilde \chi^\sigma_{{\bf G,G}'}({\bf q},i\omega)\approx \frac 1{N_k}\sum_{nn'{\bf k}} \frac{ f_{n\bf k}-f_{n'\bf k-q} }{ \epsilon_{n{\bf k}} - \epsilon_{n'\bf k-q} - i \ome..." |
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{{TAGDEF|LSCRPA|[logical]|.FALSE.}} | {{TAGDEF|LSCRPA|[logical]|.FALSE.}} | ||
Description: {{TAG|LSCRPA}} selects the [[Constrained–random-phase–approximation_formalism# | Description: {{TAG|LSCRPA}} selects the [[Constrained–random-phase–approximation_formalism#Spectral-cRPA_method_(s-cRPA)|spectral-cRPA method]]. | ||
---- | ---- | ||
{{Available|6.6.0}} | |||
In constrained random-phase approximation (cRPA) calculations, the target polarizability <math>\tilde\chi</math> is computed from the eigenspectrum of the target-space projectors as follows | |||
::<math>\tilde \chi^\sigma_{{\bf G,G}'}({\bf q},i\omega)\approx | ::<math>\tilde \chi^\sigma_{{\bf G,G}'}({\bf q},i\omega)\approx | ||
\frac 1{N_k}\sum_{nn'{\bf k}} | \frac 1{N_k}\sum_{nn'{\bf k}} | ||
| Line 24: | Line 26: | ||
\rangle | \rangle | ||
</math> | </math> | ||
Here <math>\theta_{n{\bf k}}^\sigma</math> are the eigenvalues of the [[Constrained–random-phase–approximation_formalism# | Here <math>\theta_{n{\bf k}}^\sigma</math> are the eigenvalues of the [[Constrained–random-phase–approximation_formalism#Projector-cRPA_method_(p-cRPA)|correlated projectors]] | ||
<math> | |||
P_{mn}^{\sigma({\bf k})} = \sum_{i\in \cal T} T_{i m}^{*\sigma({\bf k})} T_{i n}^{\sigma({\bf k})} | P_{mn}^{\sigma({\bf k})} = \sum_{i\in \cal T} T_{i m}^{*\sigma({\bf k})} T_{i n}^{\sigma({\bf k})} | ||
</math> ordered according to their leverage scores. | </math> | ||
== Related tags and articles== | |||
ordered according to their leverage scores. The s-cRPA method results in larger effective interactions compared to [[Constrained–random-phase–approximation_formalism#Weighted-cRPA_method_(w-cRPA)|w-cRPA]] or the [[Constrained–random-phase–approximation_formalism#Projector-cRPA_method_(p-cRPA)|projector-cRPA method]] and conserves the number of electrons.{{cite|kaltak:prb:2025}} | |||
== Related tags and articles == | |||
{{TAG|LDISENTANGLED}}, | {{TAG|LDISENTANGLED}}, | ||
{{TAG|LWEIGHTED}}, | {{TAG|LWEIGHTED}}, | ||
{{TAG|ALGO}} | {{TAG|ALGO}} | ||
{{sc|LSCRPA| | {{sc|LSCRPA|Howto|Workflows that use this tag}} | ||
== References == | == References == | ||
<references/> | <references/> | ||
[[Category:INCAR_tag]][[Category:Constrained-random-phase approximation]] | [[Category:INCAR_tag]][[Category:Constrained-random-phase approximation]] | ||
Latest revision as of 11:54, 27 March 2026
LSCRPA = [logical]
Default: LSCRPA = .FALSE.
Description: LSCRPA selects the spectral-cRPA method.
| Mind: Available as of VASP 6.6.0 |
In constrained random-phase approximation (cRPA) calculations, the target polarizability is computed from the eigenspectrum of the target-space projectors as follows
Here are the eigenvalues of the correlated projectors
ordered according to their leverage scores. The s-cRPA method results in larger effective interactions compared to w-cRPA or the projector-cRPA method and conserves the number of electrons.[1]
Related tags and articles
LDISENTANGLED, LWEIGHTED, ALGO