First-principles Phonon Calculations with Phonopy and Phono3py

🤖 Plain-English Summary

Harmonic, quasi-harmonic, and anharmonic phonon properties of crystals are getting to be better predicted using firstprinciples phonon calculations by virtue of the progress of the calculation methods and increasing computer power. The computational workflow to utilize the first-principles phonon calculation is straightforward and its automation is of great interest to science.

🔑 Key Findings

• In this review, basic formulae of phonon properties are reviewed with the phonon calculation examples performed using the phonon calculation codes, phonopy and phono3py, combined with the first-principles calculations.
• The computational workflow to utilize the first-principles phonon calculation is straightforward and its automation is of great interest to science.
• Therefore, a few practical applications of the automated first-principles phonon calculations are also presented.

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