Implementation strategies in phonopy and phono3py

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 as 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 area of condensed matter physics.

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Cited by in corpus (148)

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• Impact of Metal Cation on Chiral Properties of 2D Halide Perovskites
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• Observation of momentum dependent charge density wave gap in EuTe4
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• Photoinduced Frustration Modulation in $\kappa$-type Quantum Spin Liquid Candidates
• Topological electron and phonon flat bands in novel kagome superconductor XPd5 (X=Ca, Sr, Ba)
• Direct Dark Matter searches with Metal Halide Perovskites
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• Coexistence of d-Wave Altermagnetism and Topological States in Janus FeSeX (X = S, Te) Monolayers
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• Tailoring the Electronic Properties of Monoclinic (InxAl1-x)2O3 Alloys via Substitutional Donors and Acceptors