[Wien] A question regarding GGA+U method

shamik chakrabarti shamikphy at gmail.com
Fri Oct 14 06:29:53 CEST 2011


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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