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声子谱和 phonopy3py 的实现策略。

Implementation strategies in phonopy and phono3py.

机构信息

Research and Services Division of Materials Data and Integrated System, National Institute for Materials Science, Tsukuba, Ibaraki 305-0047, Japan.

Center for Elements Strategy Initiative for Structural Materials, Kyoto University, Sakyo, Kyoto 606-8501, Japan.

出版信息

J Phys Condens Matter. 2023 Jun 2;35(35). doi: 10.1088/1361-648X/acd831.

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.

摘要

科学模拟代码是由社区支持的公共财产。现代技术使任何人都可以从任何地方通过互联网远程加入科学软件项目。phonopy 和 phono3py 代码是广泛使用的开源声子计算代码。本综述描述了这些代码中实现的一系列计算方法和技术,并整体展示了它们的实现策略,旨在为社区提供帮助。本文介绍的一些技术不仅限于声子计算,因此可能在凝聚态物理的其他领域也有用。

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