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Author Topic: Xc functional  (Read 4070 times)

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Offline Jahanzaib

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Xc functional
« 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
« Last Edit: August 25, 2023, 00:10 by Jahanzaib »
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Offline AsifShah

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Re: Xc functional
« Reply #1 on: August 29, 2023, 08:45 »
Try getting Transmission using hybrid HSE06. Should be enough for validation at in the least sense .
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Offline Jahanzaib

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Re: Xc functional
« Reply #2 on: August 29, 2023, 14:56 »
Thank you for answering. Do I only need to compare with transmission with different functional?
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Offline AsifShah

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Re: Xc functional
« Reply #3 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.
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