QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dipankar Saha on July 12, 2017, 12:37

Title: Wigner-Seitz
Post by: Dipankar Saha on July 12, 2017, 12:37

Hello,

Hope the the "Wigner-Seitz scheme" will also be handy for conducting the calculations related to Phonon Transport!!

Best_
Dipankar

Title: Re: Wigner-Seitz
Post by: Petr Khomyakov on July 12, 2017, 18:14

The scheme is not directly related to phonon transport calculations. It is based on an approximation that allows for computationally-efficient calculation of dynamical matrix (phonon band structure) for bulk materials. 

Title: Re: Wigner-Seitz
Post by: wuxing on July 24, 2017, 09:49

Hello,
Can you tell me the calculation process of phonon calculation using Wigner-Seitz approximation？
I checked the "Enable Wigner-Seitz scheme", but only got the phonon frequency at Gamma point. I don't know why.
Thank you very much!

Title: Re: Wigner-Seitz
Post by: Ulrik G. Vej-Hansen on July 24, 2017, 10:31

Please consult the manual page for Dynamical Matrix - you will find specific mention of the Wigner-Seitz scheme at the bottom: http://docs.quantumwise.com/manuals/Types/DynamicalMatrix/DynamicalMatrix.html