Electron–phonon physics from first principles using the EPW code
The University of Texas at Austin · European Theoretical Spectroscopy Facility · +12 more institutions
Abstract
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…
Citation impact
- FWCI
- 35.81
- Percentile
- 100%
- References
- 208
Authors
19- HLHyungjun LeeCorresponding
The University of Texas at Austin
- SPSamuel Poncé
European Theoretical Spectroscopy Facility, UCLouvain
- KBKyle Bushick
University of Michigan
- SHSamad Hajinazar
Binghamton University, University at Buffalo, State University of New York
- JLJon Lafuente-Bartolome
The University of Texas at Austin
Topics & keywords
- Phonon
- Physics
- Polaron
- Condensed matter physics
- Superconductivity
- Perturbation theory (quantum mechanics)
- Electron
- Quantum mechanics
Funding
- NSNational Science FoundationAwards: 2119555, 2139536, 2103991, ACI-1548562, -1548562, 1548562, grant number ACI-1548562, 2035518, DE-AC02-05CH11231, DE-AC02-06CH11357
- UDU.S. Department of EnergyAwards: 881603, -AC02-05CH11231, AC02-06CH11357, 05CH11231, No. DE-AC02-05CH11231, DE-SC0020347, AC02-05CH11231, DE-AC02, ACI-1548562, 06CH11357, DE-SC0020129, DE-AC02-05CH11231, DE-AC02-06CH11357, DE-AC02-
- UOUniversity of Texas at AustinAward: ACI-1548562
- NENational Energy Research Scientific Computing CenterAwards: 05CH11231, AC02-05CH11231, ACI-1548562
- WGWaalse GewestAward: 2.5020.11
- ECEuropean CommissionAwards: No. 881603, 881603, DE-AC02-05CH11231, DE-AC02-06CH11357, 881603-Graphene Core3
- PFPartnership for Advanced Computing in Europe AISBLAward: 2020225411
- FDFonds De La Recherche Scientifique - FNRSAwards: Grant No. 2.5020.11, No. 2.5020.11, . 2.5020.11, 2.5020.11, 2.5020
- OOOffice of ScienceAwards: DE-AC02-06CH11357, ACI-1548562, AC02-05CH11231, -AC02-05CH11231, DE-SC0020129, DE-AC02, DE-SC0020347, 881603, 06CH11357, No. DE-AC02-05CH11231, AC02-06CH11357
- DODepartment of Mechanical Engineering, University of Texas at Austin
- DODivision of Materials ResearchAwards: 2035518, 2103991, DE-AC02-06CH11357, ACI-1548562
- OOOffice of Advanced CyberinfrastructureAwards: 1548562, ACI-1548562, 2139536, 2103991
- BEBasic Energy SciencesAwards: DE-AC02, DE-SC0020129, AC02-05CH11231, DE-AC02-05CH11231, AC02-06CH11357, ACI-1548562, No. DE-AC02-05CH11231, 06CH11357, -AC02-05CH11231, DE-SC0020347
- ASAdvanced Scientific Computing ResearchAwards: DE-AC02-05CH11231, DE-SC0020347
- ANArgonne National LaboratoryAwards: DE-AC02, DE-AC02-05CH11231, 06CH11357, AC02-06CH11357