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

[Daniel B. Straus]

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?

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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