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Implementation strategies in phonopy and phono3py

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arxiv 2301.05784 v1 pith:SC4GUMOZ submitted 2023-01-13 cond-mat.mtrl-sci

classification cond-mat.mtrl-sci
keywords codescommunityimplementationphono3pyphononphonopyscientificstrategies
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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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  1. A DFT and Machine Learning-Assisted Study on the Lattice Thermal Conductivity of LiCdSb for Thermoelectric Applications

    cond-mat.mtrl-sci 2026-07 reject novelty 4.0 of 10

    Machine-learned interatomic potentials and HSE06 DFT predict ultra-low lattice thermal conductivity and ZT above 1 over 600 K for half-Heusler LiCdSb.

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