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GW calculatin

Posted: Tue Oct 21, 2014 2:33 pm
by samaneh
Hello Developers,

1- Is that possible to to do GW calculation with HSE or PBE0 functional of espresso package???
2- What is the meaning of DFT and HF in output file?

Thanks
S. Ataei, University of Tehran, Iran

Re: GW calculatin

Posted: Tue Oct 21, 2014 2:52 pm
by Daniele Varsano
Drear Samaneh,
1) No, there is people working on that, but at the moment it is not possible to perform GW calculations on top of hybrid functionals.
2) <HF> is the exchange self energy, see here.
<DFT> is the mean value of <n|Vxc|n>, where Vxc is the exchange-correlation potential you used in your ground state calculation.
Both this terms are needed for the calculation of the GW corrections (see here)
Best,

Daniele