Thermal lines and special displacements with YamboPy: Difference between revisions

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- '''THIS TUTORIAL IS FOR INTERNAL USE ONLY'''
-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. <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==
-=== Phonon calculation ===
-=== Phonon interpolation in the BZ ===
-==References==
-<references>
-<ref name='monserrat'>[https://arxiv.org/abs/1512.06377 Vibrational averages along thermal lines],
-Bartomeu Monserrat, Phys. Rev. B '''93''', 014302 (2016)</ref>
-<ref name='marios'>[https://arxiv.org/abs/1912.10929 Theory of the special displacement method for electronic structure calculations at finite temperature],
-Marios Zacharias, Feliciano Giustino, Phys. Rev. Research '''2''', 013357 (2020)</ref>
-</references>

Latest revision as of 07:42, 27 October 2025