[Pw_forum] About spin orbit calculation

[Andrea Dal Corso]

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.
> > 
> > _______________________________________________
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> > Pw_forum at pwscf.org
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> 
> 
> 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
> gabriele.sclauzero at mat.ethz.ch
> www.theory.mat.ethz.ch/people/postdocs/gsclauze
> 
> 
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Andrea Dal Corso                    Tel. 0039-040-3787428
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