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. | ||
==Phonons== | |||
==References== | ==References== | ||
Revision as of 08:57, 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.
Phonons
References
- ↑ Vibrational averages along thermal lines, Bartomeu Monserrat, Phys. Rev. B 93, 014302 (2016)
- ↑ Theory of the special displacement method for electronic structure calculations at finite temperature, Marios Zacharias, Feliciano Giustino, Phys. Rev. Research 2, 013357 (2020)