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Electron–phonon physics from first principles using the EPW code
Lee, Hyungjun1,2; Poncé, Samuel3; Bushick, Kyle4; Hajinazar, Samad5,11; Lafuente-Bartolome, Jon1,2; Leveillee, Joshua1,2; Lian, Chao1,2; Lihm, Jae Mo6; Macheda, Francesco7,8; Mori, Hitoshi5; Paudyal, Hari5; Sio, Weng Hong1,9; Tiwari, Sabyasachi1,2; Zacharias, Marios10; Zhang, Xiao4; Bonini, Nicola7; Kioupakis, Emmanouil4; Margine, Elena R.5; Giustino, Feliciano1,2
2023-12-01
Source Publicationnpj Computational Materials
ISSN2057-3960
Volume9Issue:1Pages:156
Abstract

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.

DOI10.1038/s41524-023-01107-3
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Materials Science
WOS SubjectChemistry, Physical ; Materials Science, Multidisciplinary
WOS IDWOS:001093854700002
Scopus ID2-s2.0-85168763775
Fulltext Access
Citation statistics
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorGiustino, Feliciano
Affiliation1.Oden Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, 78712, United States
2.Department of Physics, The University of Texas at Austin, Austin, 78712, United States
3.European Theoretical Spectroscopy Facility, Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, Louvain-la-Neuve, BE-1348, Belgium
4.Department of Materials Science and Engineering, University of Michigan, Ann Arbor, 48109, United States
5.Department of Physics, Applied Physics and Astronomy, Binghamton University-SUNY, Binghamton, 13902, United States
6.Department of Physics and Astronomy, Seoul National University, Seoul, 08826, South Korea
7.Department of Physics, King’s College London, Strand, London, WC2R 2LS, United Kingdom
8.Istituto Italiano di Tecnologia, Graphene Labs, Genova, Via Morego 30, I-16163, Italy
9.Institute of Applied Physics and Materials Engineering, University of Macau, SAR, 999078, Macao
10.University of Rennes, INSA Rennes, CNRS, Rennes, Institut FOTON-UMR 6082, F-35000, France
11.Department of Chemistry, University at Buffalo, Buffalo, 14260, United States
Recommended Citation
GB/T 7714
Lee, Hyungjun,Poncé, Samuel,Bushick, Kyle,et al. Electron–phonon physics from first principles using the EPW code[J]. npj Computational Materials, 2023, 9(1), 156.
APA Lee, Hyungjun., Poncé, Samuel., Bushick, Kyle., Hajinazar, Samad., Lafuente-Bartolome, Jon., Leveillee, Joshua., Lian, Chao., Lihm, Jae Mo., Macheda, Francesco., Mori, Hitoshi., Paudyal, Hari., Sio, Weng Hong., Tiwari, Sabyasachi., Zacharias, Marios., Zhang, Xiao., Bonini, Nicola., Kioupakis, Emmanouil., Margine, Elena R.., & Giustino, Feliciano (2023). Electron–phonon physics from first principles using the EPW code. npj Computational Materials, 9(1), 156.
MLA Lee, Hyungjun,et al."Electron–phonon physics from first principles using the EPW code".npj Computational Materials 9.1(2023):156.
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