Thermal lines and special displacements with YamboPy: Difference between revisions
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In this tutorial we show how to generate Thermal Lines<ref name='monserrat'/>. and Special Displacements<ref name="marios"/> with YamboPy and then use them | In this tutorial we show how to generate Thermal Lines<ref name='monserrat'/>. and Special Displacements<ref name="marios"/> with YamboPy and then use them | ||
to calculate different properties at finite temperature. | to calculate different properties at finite temperature. <br>We will start from phonon calculations, interpolation of phonon modes, generation | ||
of thermal lines/special displacements supercells and finally calculation of electronic properties ad finite temperature.<br> | |||
This tutorial requires a deep knowledge of phonon calculations, and the study of Refs.<ref name='monserrat'/>,<ref name="marios"/>. | |||
==Phonons== | ==Phonons== | ||
=== Phonon calculation === | |||
=== Phonon interpolation in the BZ === | |||
==References== | ==References== | ||
Revision as of 09:01, 8 September 2025
THIS TUTORIAL IS FOR INTERNAL USE ONLY
In this tutorial we show how to generate Thermal Lines[1]. and Special Displacements[2] with YamboPy and then use them
to calculate different properties at finite temperature.
We will start from phonon calculations, interpolation of phonon modes, generation
of thermal lines/special displacements supercells and finally calculation of electronic properties ad finite temperature.
This tutorial requires a deep knowledge of phonon calculations, and the study of Refs.[1],[2].
Phonons
Phonon calculation
Phonon interpolation in the BZ
References
- ↑ 1.0 1.1 Vibrational averages along thermal lines, Bartomeu Monserrat, Phys. Rev. B 93, 014302 (2016)
- ↑ 2.0 2.1 Theory of the special displacement method for electronic structure calculations at finite temperature, Marios Zacharias, Feliciano Giustino, Phys. Rev. Research 2, 013357 (2020)