[Wien] A question regarding GGA+U method

[tran at 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-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
>