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
GW calculatin
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samaneh
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GW calculatin
S. Ataei, PhD student at University of Tehran, Iran.
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Daniele Varsano
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Re: GW calculatin
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
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
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/