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

[Hsin-Yu Ko]

Hi Aaron,

While there is not a systematic implementation of hybrid meta-GGA from libxc, as Paolo pointed out, I think there is an instance of SCAN0 (25% EXX mixing with SCAN meta-GGA) implemented (https://gitlab.com/QEF/q-e/-/blob/develop/XClib/dft_setting_routines.f90#L166). You can probably follow a similar procedure to introduce the needed meta-GGA part from libxc.

Best,
Hsin-Yu

--
Hsin-Yu Ko
Postdoctoral Research Fellow
Department of Chemistry and Chemical Biology
Cornell University

________________________________
From: developers <developers-bounces at lists.quantum-espresso.org> on behalf of Aaron Kaplan <kaplan at temple.edu>
Sent: Thursday, February 2, 2023 8:55 AM
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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