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[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

I think Fabien should have also put forward his own work on Cu2O, involving

also 3d electrons :

Bruneval F, Vast N, Reining L, et al.

Exchange and correlation effects in electronic excitations of Cu2O 

PHYSICAL REVIEW LETTERS 97 (26): Art. No. 267601 DEC 31 2006   

Xavier

On 28 Apr 2007, at 17:46, Fabien Bruneval wrote:

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&#65281;