Determine Hubbard U  [SOLVED]

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andyamygto
Posts: 45
Joined: Tue Nov 26, 2019 12:50 am

Determine Hubbard U  [SOLVED]

Post by andyamygto » Tue Dec 01, 2020 1:13 pm

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?

Regards,
Andy Hsu

ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Determine Hubbard U

Post by ebousquet » Tue Dec 01, 2020 4:18 pm

Dear Andy,
There is a PhD thesis about that comparison but it is in French...
http://www.theses.fr/2018SACLS520
You can check the published papers of this guy and Bernard Amadon to have some English info.
Best wishes,
Eric

andyamygto
Posts: 45
Joined: Tue Nov 26, 2019 12:50 am

Re: Determine Hubbard U

Post by andyamygto » Fri Dec 04, 2020 7:03 am

Dear Eric,

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

Regards,
Andy

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