GW Green's function along high symmetry lines

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GW Green's function along high symmetry lines

Postby 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
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Re: GW Green's function along high symmetry lines

Postby 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/
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