[DFTB-Plus-User] atomic spin constants in spin polarized calculations

[Bálint Aradi]

Dear Leonardo,

> I am trying to perform both spin polarized electronic structure and
> transport calculations within the DFTB+20.2 version, however I did not
> find  the Boron spin constants Wss, Wsp, Wpp,.. anywhere. I wonder how I
> can proceed. Thanks in advance,

I've just recently posted the values for Boron to the mailing list:

https://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/2020/003447.html

Otherwise, spin constants can be calculated with arbitrary ab initio
code. The definition should be described in this paper:

https://doi.org/10.1016/j.chemphys.2004.03.034

(As I don't have access to Elsevier journals, I can not point out the
correct equation number.)

One can also calculate it with our SK-generation toolchain as well

https://github.com/dftbplus/skprogs

but that one is not really well documented yet.

Best regards,

Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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