Double Counting

1. Jun 13, 2014

PascalM

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.

2. Jun 14, 2014

Useful nucleus

When you say subtract double counting, do you mean correcting the one electron self-interaction?

3. Jun 15, 2014

PascalM

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.