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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Description: {{TAG|LSCRPA}} selects the [[Constrained–random-phase–approximation_formalism#Weighted_method|spectral cRPA method]]. | Description: {{TAG|LSCRPA}} selects the [[Constrained–random-phase–approximation_formalism#Weighted_method|spectral cRPA method]]. | ||
---- | ---- | ||
When selected the spectral method in constrained RPA (cRPA) calculations is selected. The screening effects in the target space are calculated 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}} | ||
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Here <math>\theta_{n{\bf k}}^\sigma</math> are the eigenvalues of the [[Constrained–random-phase–approximation_formalism#Projector_method|correlated projectors]] <math> | Here <math>\theta_{n{\bf k}}^\sigma</math> are the eigenvalues of the [[Constrained–random-phase–approximation_formalism#Projector_method|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. This method results in larger effective interactions compared to [[Constrained–random-phase–approximation_formalism#Weighted_method|w-cRPA]] or the [[Constrained–random-phase–approximation_formalism#Projector_method|projector method]]. | </math> ordered according to their leverage scores. This method results in larger effective interactions compared to [[Constrained–random-phase–approximation_formalism#Weighted_method|w-cRPA]] or the [[Constrained–random-phase–approximation_formalism#Projector_method|projector method]] and conserves the number of electrons. | ||
== Related tags and articles== | == Related tags and articles== | ||
{{TAG|LDISENTANGLED}}, | {{TAG|LDISENTANGLED}}, | ||
Revision as of 15:21, 25 March 2025
LSCRPA = [logical]
Default: LSCRPA = .FALSE.
Description: LSCRPA selects the spectral cRPA method.
When selected the spectral method in constrained RPA (cRPA) calculations is selected. The screening effects in the target space are calculated as follows
Here are the eigenvalues of the correlated projectors ordered according to their leverage scores. This method results in larger effective interactions compared to w-cRPA or the projector method and conserves the number of electrons.
Related tags and articles
LDISENTANGLED, LWEIGHTED, ALGO