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