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Author Topic: Wigner Seitz scheme @ Phonon Calculation  (Read 4033 times)

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Offline Dipankar Saha

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Wigner Seitz scheme @ Phonon Calculation
« on: October 10, 2018, 12:37 »
Hi,

How the Wigner-Seitz scheme is different form the Frozen phonon calculation? Can it be applied to a cell having defects?

Please provide some references!

Best Regards_
Dipankar saha
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Offline Petr Khomyakov

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Re: Wigner Seitz scheme @ Phonon Calculation
« Reply #1 on: October 10, 2018, 14:09 »
It is based on the following paper: PRL 78,  4063 (1997).

The usage and implementation details are given in our docs, https://docs.quantumwise.com/manual/Types/DynamicalMatrix/DynamicalMatrix.html#simplified-supercell-method-explained, and also see New QuantumATK Release 2017 webinar slides or video at https://docs.quantumwise.com/webinars/webinars.html.

The method is suitable for relatively-large (larger is better) supercell. So, I see no obvious reason why it should not be applicable to the structures with defects.
« Last Edit: October 10, 2018, 21:06 by Petr Khomyakov »
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Offline Dipankar Saha

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Re: Wigner Seitz scheme @ Phonon Calculation
« Reply #2 on: October 10, 2018, 15:08 »
Thanks a lot!

Best_
Dipankar
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