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Determine Hubbard U  [SOLVED]

Posted: Tue Dec 01, 2020 1:13 pm
by andyamygto
Dear Abinit users,

It might be a naive question...

I was trying to calculate effect Hubbard U from first-principles and i find out there are two way to determine the Hubbard U.
One is the linear response based on Cococcioni’s approach.
Another is the cRPA based on Aryasetiawan et al. (2004)

I wonder if both this method can give the same results of the effect U or it is describing different situation (screened or not maybe).
Also if they are describing different situation. How do I determine which method I should use for calculating practical Hubbard U?

Andy Hsu

Re: Determine Hubbard U

Posted: Tue Dec 01, 2020 4:18 pm
by ebousquet
Dear Andy,
There is a PhD thesis about that comparison but it is in French...
You can check the published papers of this guy and Bernard Amadon to have some English info.
Best wishes,

Re: Determine Hubbard U

Posted: Fri Dec 04, 2020 7:03 am
by andyamygto
Dear Eric,

Thanks for the info.
I will read the thesis and trying do some theoretical work on it..