Questions tagged [dft-u]
Questions related to DFT+U, where U is an extra term involving the Hubbard potential.
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questions
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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.
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8
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answer
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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 ...
- 10.6k
8
votes
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answer
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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 ...
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