cRPA Screening and external RPA corrections #119
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…ulting from cRPA in clusters.
… for screened interactions, in orbitally invariant manner.
…default to not include irreducible polarisability.
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obackhouse
reviewed
Aug 3, 2023
obackhouse
reviewed
Aug 3, 2023
obackhouse
reviewed
Aug 3, 2023
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LGTM |
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Can we add an mRPA example for solids? e.g. a minimal Graphene cell based on what was done in the paper, including the bare and screened correlation functions? |
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Use of mRPA with specifically graphene actually requires functionality in the next PR (use of non-PSD cderis with RIRPA). I have an example ready to go with that after this is merged. |
abhishekkhedkar09
approved these changes
Aug 7, 2023
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This adds support for cRPA screening of fragment interactions into Vayesta.
Various varieties of cRPA are possible. By default the conventional approach screening all interactions in the cluster via the screening equation is used; two phenomenological modifications are also supported (screening only the occupied-virtual interactions to avoid unintended reference modifications, and incorporating a term originating from the irreducible polarisability into the coupling of the cRPA to the cluster).
Thing left to do: