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Double Counting

by PascalM
Tags: counting, double
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PascalM
#1
Jun13-14, 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 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!
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Useful nucleus
#2
Jun14-14, 07:59 PM
Useful nucleus's Avatar
P: 249
Quote Quote by PascalM View Post
to substract the Double Counting from the DFT functional.
When you say subtract double counting, do you mean correcting the one electron self-interaction?
PascalM
#3
Jun15-14, 03:16 AM
P: 2
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.


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