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 non-collinearity 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!
Hi, yes i mean the correction of the one electron self-interaction. 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 double-counting correction. I will go on working on this problem today.