[Sax-project-users] GW - core-valence exchange -correlation

[kazempoor at ph.iut.ac.ir]

Dear All
As I know the GW method add the self energy to state of valence band.From the literature we know that core-valence exchange correlation is important in some case like Zn. I mean Zn(3d) and Zn(P) orbital overlap with each other. so ,LDA and GGA remain intact the position of state. But when we combine LDA with GW , fock operator just act on 3d and don't change the p state( treated as semicore). Is  any trick that take into account the core-valence exchange correlation by GW?
another question is that :is it possible to just apply the exchange or correlation part of selfenergy?if yes, How?


Another question:According to previous email, we know that GW codes don't give tottal energy. If we want to compute the defect formation energy to obtain defect state, How can I get the total energy?
Thanks a lot

Ali Kazempour
Physics Department, Isfahan University of Technology