[QE-users] Reference for LSDA as used in quantum espresso?

[Iurii TIMROV]

Dear Daniel,


> ...I can’t find any references or documentation for how the LSDA can be implemented within the PBE functional


This is a spin-polarized generalized gradient approximation, check Eqs. (1)-(3) in this paper:

Andrea Dal Corso and Stefano de Gironcoli, Phys. Rev. B 62, 273 (2000)

https://journals.aps.org/prb/abstract/10.1103/PhysRevB.62.273


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 Paolo Giannozzi <paolo.giannozzi at uniud.it>
Sent: Wednesday, July 20, 2022 10:24:31 PM
To: Quantum ESPRESSO users Forum; Daniel B. Straus
Subject: Re: [QE-users] Reference for LSDA as used in quantum espresso?

On 20/07/2022 22:04, Daniel B. Straus wrote:

> If I do a spin-polarized scalar-relativistic LSDA calculation (nspin =
> 2, noncolin = .FALSE., lspinorb = .FALSE.), what functional is actually
> being used if I am using PBE pseudopotentials? Is it still PBE?

it uses the spin-polarized version of PBE

Paolo


> Looking at the output file, it seems to be PBE (the output lists
> Exchange-correlation= SLA PW PBX PBCs), but I can’t find any references
> or documentation for how the LSDA can be implemented within the PBE
> functional. I only find references indicating that LSDA is its own
> functional that doesn’t use the GGA.
>
> What paper should I reference for the LSDA as implemented in QE?
>
> Thank you,
>
> Daniel
>
> Daniel Straus
>
> Postdoctoral Research Associate
>
> Department of Chemistry
>
> Princeton University
>
> Frick Laboratory A09
>
> Princeton, NJ 08544
>
> dstraus at princeton.edu <mailto:dstraus at princeton.edu>
>
>
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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
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
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