gw_ppa

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
xjxiao
Posts: 47
Joined: Sat Jan 11, 2025 6:30 pm

gw_ppa

Post by xjxiao » Tue Jan 14, 2025 6:59 pm

Dear all,
Are the commands `yambo -x -p p -g n -F gw_ppa.in -V all -Q` and `yambo -d -k hartree -g n -p p -F Inputs/03GoWo_PPA_corrections -V all -Q` the same? Are both used to calculate G0W0_PPA?

Looking forward to your reply! Thanks!

Yours,
Xiao
Xiangjun Xiao
Institute of Semiconductors, Chinese Academy of Sciences

User avatar
Daniele Varsano
Posts: 4198
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: gw_ppa

Post by Daniele Varsano » Wed Jan 15, 2025 2:19 pm

Dear Xiangjun,

the two command lines provides equivalent input. You can use yambo -h to have an help on the command line meaning.

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/

Post Reply