[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,  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-GGAso
> > 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
> >
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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[Wien] A question regarding GGA+U method

[shamik chakrabarti]

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-GGAso
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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[Wien] A question regarding GGA+U method

[t...@theochem.tuwien.ac.at]

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-GGAso
> 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
>