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

[Paolo Giannozzi]

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