Thermal lines and special displacements with YamboPy

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.

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)

[monserrat-1] Vibrational averages along thermal lines, Bartomeu Monserrat, Phys. Rev. B 93, 014302 (2016)

[marios-2] Theory of the special displacement method for electronic structure calculations at finite temperature, Marios Zacharias, Feliciano Giustino, Phys. Rev. Research 2, 013357 (2020)

[1]

[2]

Thermal lines and special displacements with YamboPy

References

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