Regarding Yambo code..

Run-time issues concerning Yambo that are not covered in the above forums.

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Regarding Yambo code..

Postby schopra1980 » Sat Mar 01, 2014 8:50 am

Dear Sir,
I just want to know if the YAMBO o/p or the UV spectra obtained is independent of the parameters used in the ABINIT code?? I mean to say will the UV spectra be dependent on the kind of pseudopotentials used/ GGA/LDA approx. etc? Could you throw more light on this?

Regards,
Dr. Siddheshwar chopra,
M.Sc., Ph.D (Physics)
Assistant Professor (Physics),
Amity University, Noida, India.
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Re: Regarding Yambo code..

Postby Daniele Varsano » Sat Mar 01, 2014 1:37 pm

Dear Siddheshwar,
In any TDDFT (independently of the used code) the starting point is the ground state calculations, so the results it will be always dependent on the quality of the ground state, i.e. on the approximations (pseudos, xc functionals) used in the ground state (in your case with Abinit code). The same it is true for the GW/BSE when GW is calculated at first order (as here in Yambo). Moreover once you use a pseudopotential, independently of the sophistication of the theory you are applying next, you are considering valence electrons only calculated using the pseudo, so if your pseudo is of bad quality all coming next will be affected by that.
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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