Electron–phonon physics from first principles using the EPW code Article Swipe
Hyungjun Lee
,
Samuel Poncé
,
Kyle Bushick
,
Samad Hajinazar
,
Jon Lafuente-Bartolome
,
Joshua Leveillee
,
Chao Lian
,
Jae-Mo Lihm
,
Francesco Macheda
,
Hitoshi Mori
,
Hari Paudyal
,
Weng Hong Sio
,
Sabyasachi Tiwari
,
Marios Zacharias
,
Xiao Zhang
,
Nicola Bonini
,
Emmanouil Kioupakis
,
Elena R. Margine
,
Feliciano Giustino
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1038/s41524-023-01107-3
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1038/s41524-023-01107-3
EPW is an open-source software for ab initio calculations of electron–phonon interactions and related materials properties. The code combines density functional perturbation theory and maximally localized Wannier functions to efficiently compute electron–phonon coupling matrix elements, and to perform predictive calculations of temperature-dependent properties and phonon-assisted quantum processes in bulk solids and low-dimensional materials. Here, we report on significant developments in the code since 2016, namely: a transport module for the calculation of charge carrier mobility under electric and magnetic fields using the Boltzmann transport equation; a superconductivity module for calculations of phonon-mediated superconductors using the anisotropic multi-band Eliashberg theory; an optics module for calculations of phonon-assisted indirect transitions; a module for the calculation of small and large polarons without supercells; and a module for calculating band structure renormalization and temperature-dependent optical spectra using the special displacement method. For each capability, we outline the methodology and implementation and provide example calculations.
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Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1038/s41524-023-01107-3
- https://www.nature.com/articles/s41524-023-01107-3.pdf
- OA Status
- gold
- Cited By
- 148
- References
- 208
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4386161431
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4386161431Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1038/s41524-023-01107-3Digital Object Identifier
- Title
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Electron–phonon physics from first principles using the EPW codeWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2023Year of publication
- Publication date
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2023-08-25Full publication date if available
- Authors
-
Hyungjun Lee, Samuel Poncé, Kyle Bushick, Samad Hajinazar, Jon Lafuente-Bartolome, Joshua Leveillee, Chao Lian, Jae-Mo Lihm, Francesco Macheda, Hitoshi Mori, Hari Paudyal, Weng Hong Sio, Sabyasachi Tiwari, Marios Zacharias, Xiao Zhang, Nicola Bonini, Emmanouil Kioupakis, Elena R. Margine, Feliciano GiustinoList of authors in order
- Landing page
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https://doi.org/10.1038/s41524-023-01107-3Publisher landing page
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https://www.nature.com/articles/s41524-023-01107-3.pdfDirect link to full text PDF
- Open access
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YesWhether a free full text is available
- OA status
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goldOpen access status per OpenAlex
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https://www.nature.com/articles/s41524-023-01107-3.pdfDirect OA link when available
- Concepts
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Phonon, Physics, Polaron, Condensed matter physics, Superconductivity, Perturbation theory (quantum mechanics), Electron, Quantum mechanicsTop concepts (fields/topics) attached by OpenAlex
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148Total citation count in OpenAlex
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2025: 80, 2024: 59, 2023: 9Per-year citation counts (last 5 years)
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208Number of works referenced by this work
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10Other works algorithmically related by OpenAlex
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