[Wien] A question regarding GGA+U method

[shamik chakrabarti]

Sir,

     Thank you very much for your quick response and suggestion.

with best regards,

On Fri, Oct 14, 2011 at 12:48 PM, <tran at theochem.tuwien.ac.at> wrote:

> There are several versions (at least six) of the LDA/GGA+U method
> and one of them is SIC, which is also called fully localized limit (FLL)
> or atomic limit in the literature.
>
> The SIC method used in Szotek et al. [PRB 74, 174431 (2006)] is not a
> LDA/GGA+U method. This is the method of Perdew and Zunger
> [PRB 23, 5048 (1981)], where all electrons (and not only d-electrons) have
> their self-interaction error corrected.
>
> This paper gives a very good summary of the different versions of
> LDA/GGA+U:
> http://prb.aps.org/abstract/PRB/v79/i3/e035103
>
>
>
> On Fri, 14 Oct 2011, shamik chakrabarti wrote:
>
> > Dear wien2k users,
> >
> >                            If we use exchange correlation potential GGA
> and
> > modify case.inorb in such a way that nmod=1 and nsic=1 (SIC method,
> Anisimov
> > et al) then what we are using:
> >
> > *GGA+U or self interaction corrected GGA?...or they are actually
> different
> > terminology of the same thing?*
> >
> > I am asking this question because in a paper (PRB, vol. 74,
> 174431(2006)),
> > the authors told that they have used GGA+U once and then SIC-GGA....so
> > whether they are different?..if they are different then what is the
> > difference?...can you please suggest some reference...
> >
> > Any response will be very helpful for us. Thanks in advance.
> >
> > with best regards,
> > --
> > Shamik Chakrabarti
> > Senior Research Fellow
> > Dept. of Physics & Meteorology
> > Material Processing & Solid State Ionics Lab
> > IIT Kharagpur
> > Kharagpur 721302
> > INDIA
> >
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>



-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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