Author Topic: Regarding electron exchange and correlation functional in spin transport  (Read 90 times)

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Offline Gaurav

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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.

Offline Troels-Markussen

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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


Offline Gaurav

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