G0W0 from PBE0?

Concerns issues with computing quasiparticle corrections to the DFT eigenvalues - i.e., the self-energy within the GW approximation (-g n), or considering the Hartree-Fock exchange only (-x)

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano

Post Reply
lesheng
Posts: 26
Joined: Thu Feb 07, 2013 11:39 pm

G0W0 from PBE0?

Post by lesheng » Fri Aug 12, 2016 3:32 pm

Dear Yambo developers,

Is it possible to run G0W0 calculation starting from PBE0 wave function generated from PW code?

Thanks,
Lesheng Li
PhD candidate
209 South Rd, Chapel Hill, NC 27599
Department of Chemistry
The University of North Carolina at Chapel Hill
Email: leshengl@live.unc.edu
Top
User avatar
Daniele Varsano
Posts: 4198
Joined: Tue Mar 17, 2009 2:23 pm
Contact:
Contact Daniele Varsano

Re: G0W0 from PBE0?

Post by Daniele Varsano » Sat Aug 13, 2016 2:47 pm

Dear Lesheng,
Actually it is not yet implemented the evaluation of the <pbe0> diagonal term.
Hopefully it will be soon available.

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/
Top
Post Reply

Return to “GW calculations”