Implementation strategies in phonopy and phono3py
Atsushi TogoCenter for Elements Strategy Initiative for Structural Materials, Kyoto University, Sakyo, Kyoto 606-8501, JapanLaurent ChaputUniversité de Lorraine, LEMTA, Centre National de la Recherche Scientifique, Unité Mixte de Recherche 7563, BP 70239, 54506 Vandœuvre Cedex, FranceTerumasa TadanoResearch Center for Magnetic and Spintronic Materials, National Institute for Materials Science, Tsukuba, Ibaraki 305-0047, JapanIsao TanakaCenter for Elements Strategy Initiative for Structural Materials, Kyoto University, Sakyo, Kyoto 606-8501, Japan
2023en
ABI
Annotatsiya
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.
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