[QE-users] Linear response after HSE

[Corina Urdaniz]

Dear Iurri,

all very clear as always, thank you very much!

Corina.
IBS Center for Quantum Nanoscience
Seoul, South Korea


On Tue, Jul 19, 2022 at 5:33 PM Iurii TIMROV via users <
users at lists.quantum-espresso.org> wrote:

> Dear Corina,
>
>
> > I've tried running hp.x after HSE, and I haven't had any luck.
>
>
> The HP code with hybrid functionals is not implemented/compatible. Do you
> want to compute the Hubbard U parameter on top of the HSE ground state?
> Note that one uses either DFT+U (typically with LDA or GGA functionals) or
> hybrid functionals (e.g. HSE06). DFT+U and HSE06 both correct
> self-interactions errors; use one or the other. You can find some
> discussion in this paper (see Sec. II) https://arxiv.org/abs/2203.15732
>
>
> > So I did a linear response, using the ground state of HSE, but the
> results don't look right.
>
>
> In the HP code there is a check. The code will stop if one tries to use it
> with hybrid functionals.
>
>
> > is it correct to make a linear response after HSE?
>
>
> If you refer to HP, then the answer is "No". If you refer to PH, then the
> answer is "Yes, but it is not implemented". If you refer to TDDFPT, then
> the answer is "Yes". Note that HP, PH, and TDDFPT are all linear response
> codes.
>
>
> HTH
>
>
> Iurii
>
>
> --
> Dr. Iurii TIMROV
> Senior Research Scientist
> Theory and Simulation of Materials (THEOS)
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Corina Urdaniz <urdaniz.corina at qns.science>
> *Sent:* Tuesday, July 19, 2022 5:02:42 AM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* [QE-users] Linear response after HSE
>
> Dear all,
>
> I've tried running hp.x after HSE, and I haven't had any luck. So I did a
> linear response, using the ground state of HSE, but the results don't look
> right. Basically my question is: is it correct to make a linear response
> after HSE? Maybe I am forgetting some important physical concept.
>
> More details: I tried it in two different systems: V-H (dimer) and a
> molecule in vacuum. In both, I did a linear response using the ground state
> from GGA and from HSE. The results from GGA are expected, but in the case
> of HSE when I plot the number of occupations vs. alpha, I get 2 lines that
> are parallel or do not intersect at alpha.
>
> Thank you very much, I appreciate any comment that can help me understand
> what is going on.
>
>
> Corina Urdaniz
> IBS Center for Quantum Nanoscience
> Seoul, South Korea
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