QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jalmeida on July 7, 2023, 17:13

Title: HSE+U
Post by: jalmeida on July 7, 2023, 17:13

Dear all,

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

Title: Re: HSE+U
Post by: Anders Blom 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

Title: Re: HSE+U
Post by: jalmeida on September 6, 2023, 16:08

Thank you!