Regarding electron exchange and correlation functional in spin transport

[Gaurav]

Dear All,

Which electron exchange and correlation functional is better suited with the  SGGA calculation for spin transport in 1D material?
Is it PBE or RPBE functional?

Thanks in advance.

[Troels-Markussen]

Hi,

It's difficult to say which is better. I guess the main difference will be in relaxed geometries. I expect that for similar geometries you will get quite similar results with PBE and RPBE. Personally, I would always use PBE for such a problem.

Regards,
Troels

[Gaurav]

Thank you, Dr. Troels.
In various literature, the Perdew–Burke–Ernzerhof (PBE) form has been used to study spin polarized systems.