First-principles Phonon Calculations with Phonopy and Phono3py
Open accessAbstract
Harmonic, quasi-harmonic, and anharmonic phonon properties of crystals are getting to be better predicted using firstprinciples phonon calculations by virtue of the progress of the calculation methods and increasing computer power.In this review, basic formulae of phonon properties are reviewed with the phonon calculation examples performed using the phonon calculation codes, phonopy and phono3py, combined with the first-principles calculations.The computational workflow to utilize the first-principles phonon calculation is straightforward and its automation is of great interest to science.Therefore, a few practical applications of the automated first-principles phonon calculations are also presented.
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Researchers must typically integrate multiple tools such as Atomsk, LAMMPS, Phonopy, and OVITO, alongside literature or web search to retrieve force fields from databases like the NIST Interatomic Potentials Repository.
“Researchers must typically integrate multiple tools such as, for example, Atomsk for structure generation, 7 LAMMPS for dynamics simulation, 8 Phonopy for simulation analysis, 9 and OVITO for visualization, 10 alongside literature or web search to retrieve force fields from relevant databases like the NIST Interatomic Potentials Repository.11”
From Multi-agentic AI framework for end-to-end atomistic simulations (2026) · cites this paper as [9]
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- Authors
- Togo, A.
- Affiliations
- National Institute for Materials Science (JP)
- Corresponding author
- Togo, Atsushi
- ORCID
- Togo, Atsushi
- Venue
- Journal of the Physical Society of Japan
- Publisher
- Physical Society of Japan
- Published
- 2023-01-15
- Volume
- 92
- Issue
- 1
- Pages
- 12001-12021
- ISSN
- 0031-9015 (ISSN-L)
- 1347-4073
- OpenAlex
- W4310714033
- Cited by
- 1,865
- References
- 104
- Citations by year
- 2026: 615 · 2025: 672 · 2024: 449 · 2023: 129
- FWCI
- 127.44
- Type
- journal article
- Language
- en
- Open access
- hybrid
- doi.org
- Licence
- cc-by
- Locations
- Journal of the Physical Society of Japan (publishedVersion, cc-by)
- Institutional Repositories DataBase (IRDB) (submittedVersion, cc-by)
- NIMS Materials Data Repository (submittedVersion, cc-by)
- Funders
- Japan Society for the Promotion of Science (JP21K04632)
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Materials Science › Materials Chemistry › Thermal Expansion and Ionic Conductivity
- Physical Sciences › Materials Science › Materials Chemistry › Thermal properties of materials
- Keywords
- phonopy, anharmonic phonons, phonon properties, lattice dynamics
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
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