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QuantumATK => General Questions and Answers => Topic started by: Gaurav on September 10, 2020, 19:56

Title: Regarding electron exchange and correlation functional in spin transport
Post by: Gaurav on September 10, 2020, 19:56

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.

Title: Re: Regarding electron exchange and correlation functional in spin transport
Post by: Troels-Markussen on September 11, 2020, 12:04

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

Title: Re: Regarding electron exchange and correlation functional in spin transport
Post by: Gaurav on September 13, 2020, 05:05

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