Author Topic: HSE+U  (Read 3238 times)

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Offline jalmeida

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HSE+U
« on: July 7, 2023, 17:13 »
Dear all,

Please, is it possible in QuantumATK use DFT+U with a Hybrid functional like HSE?


Offline Anders Blom

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Re: HSE+U
« Reply #1 on: August 3, 2023, 20:45 »
No, this is not possible. As noted elsewhere in the DFT community, the U correction is meant to correct the self-interaction error, which is also the purpose of adding Hartree-Fock exchange with HSE06. So I don't think combining the two is a sensible approach, but technically I suppose it could be done, if it really is proven to be a good idea.

In the upcoming V-version it will be easier to combine +U with at least MGGA functionals like SCAN and r2SCAN

Offline jalmeida

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Re: HSE+U
« Reply #2 on: September 6, 2023, 16:08 »

Thank you!