Electron–phonon physics from first principles using the EPW code  

作　　者：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 

机构地区：[1]Oden Institute for Computational Engineering and Sciences,The University of Texas at Austin,Austin,TX 78712,USA [2]Department of Physics,The University of Texas at Austin,Austin,TX 78712,USA [3]European Theoretical Spectroscopy Facility,Institute of Condensed Matter and Nanosciences,Universitécatholique de Louvain,BE-1348 Louvain-la-Neuve,Belgium [4]Department of Materials Science and Engineering,University of Michigan,Ann Arbor,MI 48109,USA [5]Department of Physics,Applied Physics and Astronomy,Binghamton University-SUNY,Binghamton,NY 13902,USA [6]Department of Physics and Astronomy,Seoul National University,Seoul 08826,Korea [7]Department of Physics,King’s College London,Strand,London WC2R 2LS,UK [8]Istituto Italiano di Tecnologia,Graphene Labs,Via Morego 30,I-16163 Genova,Italy [9]Institute of Applied Physics and Materials Engineering,University of Macao,Macao,SAR 999078,P.R.China [10]University of Rennes,INSA Rennes,CNRS,Institut FOTON-UMR 6082,F-35000 Rennes,France [11]Department of Chemistry,University at Buffalo,Buffalo,NY 14260,USA

出　　处：《npj Computational Materials》2023年第1期707-732,共26页计算材料学（英文）

基　　金：This research is supported by:the Computational Materials Sciences Program funded by the U.S.Department of Energy,Office of Science,Basic Energy Sciences,under Award No.DE-SC0020129(project coordination,scale-up,polaron module,transport module,optics module,special displacement module);the National Science Foundation,Office of Advanced Cyberinfrastructure and Division of Materials Research under Grants Nos.2103991 and 2035518(superconductivity module,interoperability);the NSF Characteristic Science Applications for the Leadership Class Computing Facility program under Grant No.2139536(prepara-tion for LCCF);the Fond National de la Recherche Scientifique of Belgium(F.R.S.-FNRS)and the European Union’s Horizon 2020 research and innovation program under grant agreements No.881603-Graphene Core3(transport module);the NSF DMREF award 2119555(quasi-degenerate perturbation theory module);This research used resources of the National Energy Research Scientific Computing Center and the Argonne Leadership Computing Facility,which are DOE Office of Science User Facilities supported by the Office of Science of the U.S.Department of Energy,under Contracts No.DE-AC02-05CH11231 and DE-AC02-06CH11357,respectively;The authors acknowledge the Texas Advanced Computing Center(TACC)at The University of Texas at Austin for providing access to Frontera,Lonestar6,and Texascale Days,which have contributed to the research results reported within this paper(http://www.tacc.utexas.edu);the Extreme Science and Engineering Discovery Environment(XSEDE)218 which is supported by National Science Foundation grant number ACI-1548562;in particular Expanse at the San Diego Supercomputer Center through allocation TG-DMR180071.S.P;acknowl-edges computational resources provided by the PRACE award granting access to Discoverer in SofiaTech,Bulgaria(OptoSpin project id.2020225411);by the Consortium desÉquipements de Calcul Intensif(CÉCI),funded by the FRS-FNRS under Grant No.2.5020.11;the Walloon Region,as well as computational resources awarded on th

摘　　要：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.

关 键 词：PHONON ELECTRON SOLIDS 

分 类 号：TP3[自动化与计算机技术—计算机科学与技术]