[Pw_forum] difference between DFT+U+J and rotational invariant DFT+U of lda_u_kind =1

Jia Chen jiachenchem at gmail.com
Wed Mar 19 17:14:56 CET 2014

Dear Prof. Matteo Cococcioni,

I understand what you were saying. I know, in order to use DFT+U+J, I have
to set hubbard_u_kind = 0 and Hubbard_J0 =/= 0. And I know formally,
DFT+U+J is not a simplified version of rotational invariant DFT+U.

But, firstly I would like to figure the problem of rotational invariant
DFT+U, since it is a common method. Secondly, regarding DFT+U+J, the term
in formula (8) of CuO paper looks like the difference between U-2J and
U-3J, in Kanamori language. So, in my opinion, interaction model in
rotational invariant DFT+U is, at least, more decorated. I hope you can
agree. I realized my issue is a little bit niche. Probably I will stop,
before I have something more concrete. Thank you very much for your
explanation of DFT+U+J, it certainly gave me one more way to think about my

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