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Re: [abinit-forum] relativistic GW

From: "Matteo Giantomassi" <Matteo.Giantomassi@uclouvain.be>
To: forum@abinit.org
Subject: Re: [abinit-forum] relativistic GW
Date: Wed, 18 Feb 2009 09:01:20 +0100 (CET)
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> Dear all
>
> is there any formal/consistency reason not to use a relativistic
> LDA/GGA ground
> state (scalar relativistivistic / spin-orbit) previous to a GW
> quasiparticle correction?

The spinorial case is not implemented in GW.

>In the first-order perturbation expresion
> for the QP correction,
> would you need a relativistic Sigma?

Yes,

http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PRLTAO000100000011116402000001&idtype=cvips&gifs=yes

>
> for instance, this would impose some limitations on whether scalar
> relativistic
> pseudopotentials should be used for such applications...(probably
> relat-paw as well?)

Sorry, I don't understand.
Usually for heavy elements the pseudo or the paw setup is generated
including relativistic effects. Then one can perform a "standard"
DFT or GW calculation using scalar wavefunctions instead of a spinor.

Regards,
Matteo Giantomassi
>
> regards
>
> Manuel Pérez Jigato
> KU Leuven
>
> Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
>
>
>

[abinit-forum] relativistic GW, Manuel Pérez Jigato, 02/14/2009
- Re: [abinit-forum] relativistic GW, Matteo Giantomassi, 02/18/2009