DFT+U

Total energy, DFT+U, BigDFT,...

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lakhal
Posts: 3
Joined: Mon May 01, 2017 9:26 pm

DFT+U

Post by lakhal » Sun Sep 24, 2017 11:24 pm

Dear abinit users
I have a question about DFT + U, I read in the abinit tutorial just the example of LDA + U, my question is: can I use GGA + U or not?
Thanks to all

amadon
Posts: 44
Joined: Mon Aug 24, 2009 10:58 am

Re: DFT+U

Post by amadon » Mon Apr 23, 2018 11:49 am

Hello,

Yes, you can use whatever functional in combination with +U.
Indeed LDA+U should be replaced in general by DFT+U

best regards
Bernard
Bernard Amadon
CEA
France

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