Use of Hybrid functional in device calculation with spin-orbit interaction

[sumitn60]

Hi,

I was trying to calculate IV characteristics for molecular junction in LCAO calculator, the spin-orbit coupling (non-collinear) is implemented in the LCAO calculator for pure functional. My question is it possible to do transport calculation with spin-orbit coupling in molecular junction with hybrid functional like HSE06? Because when I'm selecting hybrid functional calculation the calculator is automatically changed itself to the Unpolarized configuration. Is there any way out or I'm making something conceptually very wrong?

Waiting for your quick response!

Thank You

Sumit

[Ulrik G. Vej-Hansen]

Hi Sumit

NEGF calculations with hybrid functionals and spin-orbit is not yet supported, but it is planned and we hope to include it in the next release.

Best regards
Ulrik

[sumitn60]

Hi Ulrik,

Thanks for your information.

Waiting for the next release soon!

Thanks again

Sumit

[sumitn60]

Dear Ulrik,

Is the hybrid functional with spin-orbit coupling implemented for device calculation in the new release? I'm using quantumatk/2021.06-SP2 where it is not implemented. Did you implement it in the newer version?

Please let me know.

Regards,

Sumit

[Anders Blom]

This was implemented in 2022.03