QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Jahanzaib on August 24, 2023, 21:57

Title: Xc functional
Post by: Jahanzaib on August 24, 2023, 21:57

Dear Expert,
I need your suggestion how to bench mark the exchange correlation functional.

- I have stanene nanoribbon and adsorbed Iron-tin cluster on it (Bulk Studies) using GGA.PBE.
- Geometries are placed between two electrode for Calculated Transport properties.
- I have calculated Transmission spectra, DDOS, IV curve etc.

I am bit confused how to benck mark the Xc functional - do i need to perform all calculation using different Xc functional like LDA - then what to compare with different Xc functional? Need guidance

Title: Re: Xc functional
Post by: AsifShah on August 29, 2023, 08:45

Try getting Transmission using hybrid HSE06. Should be enough for validation at in the least sense .

Title: Re: Xc functional
Post by: Jahanzaib on August 29, 2023, 14:56

Thank you for answering. Do I only need to compare with transmission with different functional?

Title: Re: Xc functional
Post by: AsifShah on August 29, 2023, 20:43

hi,
If you are studying system A, then a comparison of Transmission calculated using different XC functional should help you understand the reliability of your results.