Coulomb cut-off QE+yambo

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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Coulomb cut-off QE+yambo

Postby sitangshu » Fri Apr 13, 2018 6:11 am

Dear Sir,

There is a recent advancement in QE phonon package where the LO-TO splitting could be shut-down for certain 2D systems. For this one need not apply vacuum in the out of plane direction, but simply activate the specific button. My query is that whether the output from the scf and phonon calculation done using this procedure is compatible with the present YAMBO version?

With regards,
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
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Re: Coulomb cut-off QE+yambo

Postby Daniele Varsano » Fri Apr 13, 2018 9:01 am

Dear Sitangshu,
Unfortunately, I do not know in detail the QE option. Anyway I would say that if you do not add vacuum, yambo calculations will be anyway affected by replica coulomb interactions.

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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