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 <[email protected]> on behalf of Paolo Giannozzi <[email protected]> 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 > > [email protected] <mailto:[email protected]> > > > _______________________________________________ > 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 [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ 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) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
