review Open AccessTop 1% cited

Implementation strategies in phonopy and phono3py

Journal of Physics Condensed Matter · 2023 · Vol. 35(35) · pp. 353001–353001

Atsushi Togo✉(National Institute for Materials Science)Laurent Chaput(Centre National de la Recherche Scientifique)Terumasa Tadano(National Institute for Materials Science)Isao Tanaka(Kyoto University)

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Abstract

Scientific simulation codes are public property sustained by the community. Modern technology allows anyone to join scientific software projects, from anywhere, remotely via the internet. The phonopy and phono3py codes are widely used open-source phonon calculation codes. This review describes a collection of computational methods and techniques implemented in these codes and shows their implementation strategies as a whole, aiming to be useful for the community. Some of the techniques presented here are not limited to phonon calculations and may therefore be useful in other areas of condensed matter physics.

Machine Learning in Materials Science Thermal properties of materials Electronic and Structural Properties of OxidesComputer scienceSoftwareThe InternetCode (set theory)Join (topology)Source codeProperty (philosophy)Internet portalData scienceComputational science

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