the imaginary part of Green function along chosen k-path

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)

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the imaginary part of Green function along chosen k-path

Postby Weiqing Zhou » Mon Oct 15, 2018 3:31 am

Hi all,

I want to perform a full frequency GW calculation along a chosen k-path. I understand that GW band structure along chosen path can be interpolated by ypp -s b.
Now I want to obtain the imaginary part of Green function instead of band energy. Information about the imaginary part of Green function can be found in output from real-axis calculation. But now I can only obtain the green function with k point in previous pwscf run.
BZ kpoint grid generator (ypp -k k) can generate k-point not included in the previous grid while calculation containing many new k-points seem to be too expensive in this way.
Is it possible to perform this calculation more efficiently? Any suggestion´╝č

Best,
Weiqing
Weiqing Zhou
Phd student
Wuhan University
Wuhan, Hubei, 430072
Weiqing Zhou
 
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Re: the imaginary part of Green function along chosen k-path

Postby Daniele Varsano » Mon Oct 15, 2018 8:02 am

Dear Wieking,
the suggestion it cames me in mind is to caluclate in a regular grid and use an interpolator to obtain the information you want on a path.

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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