Thermal lines and special displacements with YamboPy: Difference between revisions
Jump to navigation
Jump to search
No edit summary |
|||
| Line 2: | Line 2: | ||
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. 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== | ||
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)