LSCRPA: Difference between revisions
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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]]. | ||
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{{NB|mind|Recommended cRPA method as of version 6.6.0.}} | |||
When selected the spectral method in constrained RPA (cRPA) calculations is selected. The screening effects in the target space are calculated as follows | 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 | ||
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\rangle | \rangle | ||
</math> | </math> | ||
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. | </math> | ||
ordered according to their leverage scores. The s-cRPA 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 14:58, 13 March 2026
LSCRPA = [logical]
Default: LSCRPA = .FALSE.
Description: LSCRPA selects the spectral cRPA method.
| Mind: Recommended cRPA method as of version 6.6.0. |
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. The s-cRPA 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