On Fri, 2014-12-12 at 12:03 +0100, Gabriele Sclauzero wrote: > Dear Robert, > > The most important references are: > > A. Dal Corso and A. Mosca Conte, > Spin-orbit coupling with ultrasoft pseudopotentials: application to Au and > Pt, > Phys. Rev. B 71, 115106 (2005) > > A. Dal Corso, > Projector augmented-wave method with spin-orbit coupling: applications to > simple solids and zincblende-type semiconductors, > Phys. Rev. B 86, 085135 (2012)
Much more details and explanations in: A. Dal Corso, Projector augmented-wave method: application to relativistic spin-density functional theory, Phys. Rev. B 82, 075116 (2010). Pseudopotentials with spin-orbit and other tests: A. Dal Corso, Pseudopotentials periodic table: from H to Pu, Comp. Material Science 95, 337 (2014). HTH, Andrea > and references therein. I think it is neither exact nor “pertubational”. Its > main approximations are related to the “pseudization” of the atomic wave > functions, as in the scalar relativistic case, plus the neglect of the “small > component” in the Dirac equation, plus other details that I don’t know > exactly. > > Hope this helps, > > Gabriele > > > > Dear Users > > I would like to know how the spin orbit interaction is calculated by > > pw.x. Is the calculation exact or approximate by perturbations ?. > > > > If you know some reference please said me where I might search. > > > > Thank you for you attention. > > Robert M. Guzman A. > > Instituto Balseiro. > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > Dr. Gabriele Sclauzero > Materials Theory (D_MATL) > ETH Zurich, HIT G 43.2 > Wolfgang-Pauli-Str. 27 > 8093 Zürich, Switzerland > > Phone +41 44 633 94 10 > Fax +41 44 633 14 59 > [email protected] > www.theory.mat.ethz.ch/people/postdocs/gsclauze > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: [email protected] _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
