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Questions tagged [dft-u]

Questions related to DFT+U, where U is an extra term involving the Hubbard potential.

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15 votes
1 answer

Are there any good books to learn how to use DFT+U?

I am interested in learning how to do DFT+U calculations and was wondering if anyone has any good recommendations for books or articles.
user139632's user avatar
8 votes
1 answer

Determine DFT+U values by linear response

I am currently trying to determine how DFT+U values can be determined self consistently. I see that the bare and converged linear response matrix contain the difference in occupancies from the ground ...
Tristan Maxson's user avatar
8 votes
1 answer

Do the U values affect structure optimization with the DFT+U simulation to optimize crystal structure?

I am trying to do structure optimization of TiO2, since titanium is a transition metal, I need to use DFT+U to simulate the right band structure, but the electronic band structure would also affect ...
Jack's user avatar
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