Implementation strategies in phonopy and phono3py

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 col...

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Vydáno v:Journal of physics. Condensed matter Ročník 35; číslo 35
Hlavní autoři: Togo, Atsushi, Chaput, Laurent, Tadano, Terumasa, Tanaka, Isao
Médium: Journal Article
Jazyk:angličtina
Vydáno: England IOP Publishing 04.09.2023
Témata:
computer simulation
phonon calculation
software development
computer simulation
phonon calculation
software development
ISSN:0953-8984, 1361-648X, 1361-648X
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Popis
Shrnutí: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.
Bibliografie:JPCM-121624.R1
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content type line 23
ISSN:0953-8984
1361-648X
1361-648X
DOI:10.1088/1361-648X/acd831