[QE-developers] [External] Re: Hybrid meta-GGAs in QE

[Fabrizio Ferrari Ruffino]

Hello,
regarding your last note about Libxc hybrid_gga functionals, I am working to update the XC part of QE with the last changes in Libxc and, in general, improve the implementation of the Libxc hybrids, which, up to now, is somewhat partial, in the sense that the internal exx_fraction is not always 'catched' in the right way.
I plan to push such modifications before the next QE release, so pretty soon.
Best regards,
Fabrizio
________________________________
From: developers <developers-bounces at lists.quantum-espresso.org> on behalf of Aaron Kaplan <kaplan at temple.edu>
Sent: Thursday, February 2, 2023 2:55 PM
To: Paolo Giannozzi <paolo.giannozzi at uniud.it>; General discussion list for Quantum ESPRESSO developers <developers at lists.quantum-espresso.org>
Subject: Re: [QE-developers] [External] Re: Hybrid meta-GGAs in QE

Thank you, Dr. Giannozzi.

Agreed that meta-GGAs + unscreened-EXX may be unusable in a PW code, but I'm tasked with determining that.

I will try to follow the implementation of hybrid-GGAs and see if it's feasible to add the functionality for hybrid meta-GGAs.

Best,
Aaron
________________________________
From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
Sent: Thursday, February 2, 2023 4:17 AM
To: General discussion list for Quantum ESPRESSO developers <developers at lists.quantum-espresso.org>
Cc: Aaron Kaplan <kaplan at temple.edu>
Subject: [External] Re: [QE-developers] Hybrid meta-GGAs in QE

Hybrid meta-GGA functionals are not currently implemented. I don't think
it is difficult, but: hybrid functionals are computationally heavy,
meta-GGAs are numerically unstable, the combination of the two may turn
out to be unusable

Paolo

On 2/1/23 22:17, Aaron Kaplan wrote:
>
> Hello,
>
> I'm a former student in John Perdew's group, currently working with Mike
> Klein, and one of the r2 SCAN developers.
>
> I'm curious if it's possible to use hybrid meta-GGAs with PW in QE 7.1 -
> I've tried many variations of this calculation but a segfault is always
> thrown when the ACE EXX calculation starts.
>
> I saw in the mail archives that PW in QE 6.* could not perform hybrid
> meta-GGA calculations
> (https://nam10.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fpipermail%2Fusers%2F2020-February%2F044020.html&data=05%7C01%7Ckaplan%40temple.edu%7C15aba46157ac483cf47308db04fe55cf%7C716e81efb52244738e3110bd02ccf6e5%7C0%7C0%7C638109262658111891%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=5TiSFsCKjOl5xoQo%2BZBRqmqiAk1Skbg85nqWXZxb%2Bzo%3D&reserved=0 <https://nam10.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fpipermail%2Fusers%2F2020-February%2F044020.html&data=05%7C01%7Ckaplan%40temple.edu%7C15aba46157ac483cf47308db04fe55cf%7C716e81efb52244738e3110bd02ccf6e5%7C0%7C0%7C638109262658111891%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=5TiSFsCKjOl5xoQo%2BZBRqmqiAk1Skbg85nqWXZxb%2Bzo%3D&reserved=0>), but am not sure if that still applies to QE 7.
>
> I'll note a few other issues: it seems like LibXC's hybrid GGAs don't
> work either (e.g., the global hybrid of PBEsol, ID = 274), and newer
> versions of LibXC cannot be used because they removed identifiers like
> HYB_GGA_* and HYB_MGGA_* (e.g., in LibXC v. 6 and on, a hybrid GGA is
> identified as a GGA).
>
> Best,
> Aaron Kaplan
>
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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