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BoltzTraP calculation
Date: 2024/05/17 17:17
Name: wiwik   <wiwikfis@gmail.com>

Dear Prof. T. Ozaki and Openmx developers,


In the BoltzTraP calculation,
How the group velocity and time relaxation are taken into account in the calculation?

Thank you very much for your explanation.


Best regards,
Wiwik
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Re: BoltzTraP calculation ( No.1 )
Date: 2024/05/21 20:43
Name: Masanobu Miyata  <m-miyata@jaist.ac.jp>

Hi.

The group velocity is calculated from the derivative of interpolated E-k relation using Fourier interpolation, and relaxation time of electron is treated as a constant under a relaxation approximation with Boltzmann theory. Please refere the papar "Madsen G K and Singh D J 2006 Comput. Phys. Commun. 175 67" for the calcualtion details.

Best regards,
Miyata,
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Re: BoltzTraP calculation ( No.2 )
Date: 2024/05/27 13:04
Name: wiwik  <wiwikfis@gmail.com>

Dear Miyata,


Thank you very much for your response.
It's really very useful for me.


Sincerely,
Wiwik
メンテ

Page: [1]

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