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Double Counting 
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#1
Jun1314, 11:09 AM

P: 2

Hi there,
I'm not sure if someone here can help me because the topic is quite specific. In LDA+U Calculation one have to substract the Double Counting from the DFT functional. There are two main possibilities to do this: 1.) Around Mean Field (AMF) 2.) Fully Localized Limit (FLL) I found out, that theres a correction term to FLL due to noncollinearity and I ask myself if theres a correction term to AMF aswell. I searched in books, papers and the internet but didn't find anything about this topic. Maybe someone can help me. Thanks for your help! 


#2
Jun1414, 07:59 PM

P: 259




#3
Jun1514, 03:16 AM

P: 2

Hi,
yes i mean the correction of the one electron selfinteraction. Sorry for that mad formulation! I found a paper (Physical Review B 67, 153106 (2003)) where the author wrote down the correction in terms of density matrices. But if I try to evaluate these formula for FLL DC (where I know the exact result, i.e. given in http://ftp.abinit.org/ws11/bousquet.pdf), I do not get the right doublecounting correction. I will go on working on this problem today. 


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