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[Fabien Bruneval <fabien.bruneval@polytechnique.fr>]

This statement was made 12 years ago! Fortunalety, the computers are 
much faster nowadays.

This type of calculation will be costly nevertheless. If you plan to do 
them with plane-waves and pseudopotential, you should be aware (as 
stated in the PRL you mentioned) that you will have to include the 
semicore states explicitly in your calculation, that is the s, p and d 
electrons below your valence...


If you are interested, you can take a look at

Rinke P, Qteish A, Neugebauer J, et al.
Combining GW calculations with exact-exchange density-functional theory: 
an analysis of valence-band photoemission for compound semiconductors
NEW JOURNAL OF PHYSICS 7: Art. No. 126 MAY 19 2005

which used another DFT method to avoid to deal with the semicore s and p 
 states.

Bye.


Fabien



huanggy04@mails.tsinghua.edu.cn wrote:
> Phys. Rev. Lett. 75, 3489 - 3492 (1995)
> "If the d electrons are explicitly taken into account as valence electrons 
> employing in the GWA,not only do the calculations become much more involved when plance 
> wave basis sets are used,but,more importantly,a straightforward application of GWA to 
> II-VI semiconductors including cationic semicore d states yields relatively poor 
> results with deviations of more than 1eV between the calculated quasiparticle energies 
> and experiment."
>
> “Using plane wave basis sets,the calculations would be an order of magnitude more 
> involved."
>
> It seams there is not any plane wave GWA caculations to the II-VI semiconductors including cationic semicore d states? 
>
> Does anyone know the answer? Thanks！