I would like to see how well straightforward screened exchange works (i.e. Hartree-Fock with 1/r replaced with exdp(-k r)/r).
abinit will do screened exchange with gwcaltyp = 26. I assume this uses local approximations to correct the screened exchange. Can anyone confirm (or deny) this?
If it does include them, is there any way to switch them off?
Screened exchange
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horsfielda
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Screened exchange
Andrew Horsfield
Department of Materials
Imperial College London
Department of Materials
Imperial College London
Re: Screened exchange
No no, it is the real screened exchange.
It uses the calculated ab initio screening epsilon^-1.
You can take a look at my old PRB (Bruneval, Vast & Reining) to get some extra explanations.
Cheers,
Fabien
It uses the calculated ab initio screening epsilon^-1.
You can take a look at my old PRB (Bruneval, Vast & Reining) to get some extra explanations.
Cheers,
Fabien