QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: sumitn60 on September 16, 2021, 14:03

Title: Use of Hybrid functional in device calculation with spin-orbit interaction
Post by: sumitn60 on September 16, 2021, 14:03

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

Title: Re: Use of Hybrid functional in device calculation with spin-orbit interaction
Post by: Ulrik G. Vej-Hansen on September 17, 2021, 10:36

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

Title: Re: Use of Hybrid functional in device calculation with spin-orbit interaction
Post by: sumitn60 on September 17, 2021, 10:43

Hi Ulrik,

Thanks for your information.

Waiting for the next release soon!

Thanks again

Sumit

Title: Re: Use of Hybrid functional in device calculation with spin-orbit interaction
Post by: sumitn60 on July 17, 2023, 14:22

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

Title: Re: Use of Hybrid functional in device calculation with spin-orbit interaction
Post by: Anders Blom on August 4, 2023, 19:44

This was implemented in 2022.03