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Is Abinit's gw method able to caculate the II-VI semiconductors including cationic semicore d states?
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- From: huanggy04@mails.tsinghua.edu.cn
- To: forum@abinit.org
- Subject: Is Abinit's gw method able to caculate the II-VI semiconductors including cationic semicore d states?
- Date: Sat, 28 Apr 2007 05:03:36 +0200
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!
- Is Abinit's gw method able to caculate the II-VI semiconductors including cationic semicore d states?, huanggy04, 04/28/2007
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