GW Green's function along high symmetry lines

Anything regarding the post-processing utility (e.g. excitonic wavefunction analysis) is dealt with in this forum.

Moderators: Davide Sangalli, andrea marini, Daniele Varsano

Post Reply
chwolf
Posts: 44
Joined: Mon Jul 11, 2016 2:11 pm
Location: South Korea
Contact:

GW Green's function along high symmetry lines

Post by chwolf » Fri Jul 26, 2019 1:52 am

Dear all,

I was wondering if there is a way in YPP to interpolate not only the band structure but also the "spectral function" (-1/pi Im(G)) (or any part of the Green's function obtained from yambo -g g -d -k hartree) along high symmetry lines and not on the regular grid?

I saw a lifetime plot in the LiF example but I don't think it was mentioned if this was made with ypp or with an external script!

Thanks in advance for your help!
Chris
Christoph Wolf

Postech university, South Korea
chwolf@postech.ac.kr

User avatar
Daniele Varsano
Posts: 3824
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: GW Green's function along high symmetry lines

Post by Daniele Varsano » Mon Jul 29, 2019 7:48 am

Dear Chris,
electron lifetime is calculated by yambo: yambo -l option.
It is calculated as described in section 4.2 of the yambo paper:
https://iopscience.iop.org/article/10.1 ... 48X/ab15d0
It is calculated for the k point grid contained in your grid. Unfortunately, there is no interpolation method in ypp for lifetimes so you need to have the k point of interest in your grid.
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