First-principles phonon calculations with phonopy and phono3py

MDR Open

Harmonic, quasi-harmonic, and anharmonic phonon properties of crystals are
getting to be better predicted using first-principles phonon calculations by
virtue of the progress of the calculation methods and increasing computer
power. 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.

First published at
Resource type
Date published
  • 06/12/2022
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  • Version of record (Published version)