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Screened exchange

Posted: Fri Jun 17, 2011 3:10 pm
by horsfielda
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?

Re: Screened exchange

Posted: Fri Jul 08, 2011 12:06 pm
by bruneval
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