LzSz only spin-orbit coupling in collinear spin calculation?

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LzSz only spin-orbit coupling in collinear spin calculation?

Date: 2019/11/27 14:41
Name: Asako Terasawa: Hello,

I was wondering if OpenMX can treat spin-orbit coupling in collinear DFT calculation.
As I understand from the manual the option of spin-orbit coupling is only valid when non-collinear DFT is on.
It may be possible to, however, include the term of LzSz term into collinear Hamiltonian, because there is no transfer integral between up and down spins when we neglect x and y components.

So I would like to suggest that LzSz term will be included in collinear DFT calculation of OpenMX in near future, because I want to treat 4f state with s-o coupling with collinear treatment.
Otherwise, please let us know other options if available.

Best regards,
Asako Terasawa

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Re: LzSz only spin-orbit coupling in collinear spin calculation? ( No.1 )

Date: 2019/11/27 22:39
Name: T. Ozaki

Hi,

As an alternative way, we are going to release a second variational scheme which
can be performed in the following way:

First, the SCF calculation is performed by the collinear DFT.
Second, with the SCF charge the one-shot diagonalization is performed in
the non-collinear DFT with SOI.

Also, your suggestion might be useful for such a case as you mentioned, and worth
considering in future development.

Regards,

TO

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