Electron–phonon physics from first principles using the EPW code

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

doi:10.1038/s41524-023-01107-3

Electron–phonon physics from first principles using the EPW code

Journal Article · Fri Aug 25 00:00:00 EDT 2023 · npj Computational Materials

DOI:https://doi.org/10.1038/s41524-023-01107-3· OSTI ID:2421437

Lee, Hyungjun ^[1]; ^[2]; ^[3]; ^[4]; ^[5]; Leveillee, Joshua ^[5]; Lian, Chao ^[5]; ^[6]; ^[7]; ^[8]; ^[8]; Sio, Weng Hong ^[9]; Tiwari, Sabyasachi ^[5]; ^[10]; Zhang, Xiao ^[3]; Bonini, Nicola ^[11]; ^[3]; ^[8]; ^[5]

Univ. of Texas, Austin, TX (United States); OSTI
Universite Catholique de Louvain, Louvain-la-Neuve (Belgium)
Univ. of Michigan, Ann Arbor, MI (United States)
Univ. at Buffalo, NY (United States); State Univ. of New York (SUNY), Binghamton, NY (United States)
Univ. of Texas, Austin, TX (United States)
Seoul National Univ. (Korea, Republic of)
King’s College, London (United Kingdom); Istituto Italiano di Tecnologia (IIT), Genova (Italy)
Univ. of New York (SUNY), Binghamton, NY (United States)
Univ. of Texas, Austin, TX (United States); University of Macau, Macao (China)
Univ. of Rennes, INSA Rennes, Centre National de la Recherche Scientifique (CNRS) (France). Institut FOTON-UMR 6082
King’s College, London (United Kingdom)

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.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Texas, Austin, TX (United States); Krell Institute, Ames, IA (United States); Univ. of California, Oakland, CA (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); National Science Foundation (NSF); Fund for Scientific Research (F.R.S.–FNRS)

Grant/Contract Number:: SC0020129; SC0020347; AC02-05CH11231; AC02-06CH11357

OSTI ID:: 2421437

Journal Information:: npj Computational Materials, Journal Name: npj Computational Materials Journal Issue: 1 Vol. 9; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

References (194)

Optical properties of intrinsic silicon at 300 K Green, Martin A.; Keevers, Mark J. Progress in Photovoltaics: Research and Applications, Vol. 3, Issue 3 https://doi.org/10.1002/pip.4670030303	journal	January 1995
Advances in Polaron Physics Alexandrov, Alexandre S.; Devreese, Jozef T. Springer Series in Solid-State Sciences https://doi.org/10.1007/978-3-642-01896-1	book	October 2009
Solving the Eliashberg equations by means ofN-point Pad� approximants Vidberg, H. J.; Serene, J. W. Journal of Low Temperature Physics, Vol. 29, Issue 3-4 https://doi.org/10.1007/BF00655090	journal	November 1977
Studies of polaron motion Holstein, T. Annals of Physics, Vol. 8, Issue 3 https://doi.org/10.1016/0003-4916(59)90002-8	journal	November 1959
The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices Davidson, Ernest R. Journal of Computational Physics, Vol. 17, Issue 1 https://doi.org/10.1016/0021-9991(75)90065-0	journal	January 1975
The electronic structure of V-centers Castner, Theodore G.; Känzig, Werner Journal of Physics and Chemistry of Solids, Vol. 3, Issue 3-4 https://doi.org/10.1016/0022-3697(57)90023-9	journal	January 1957
Temperature dependence of the energy gap in semiconductors Varshni, Y. P. Physica, Vol. 34, Issue 1 https://doi.org/10.1016/0031-8914(67)90062-6	journal	January 1967
Extension of the N-point Padé approximants solution of the Eliashberg equations to T ∼ Tc Leavens, C. R.; Ritchie, D. S. Solid State Communications, Vol. 53, Issue 2 https://doi.org/10.1016/0038-1098(85)90112-7	journal	January 1985
A review of some charge transport properties of silicon Jacoboni, C.; Canali, C.; Ottaviani, G. Solid-State Electronics, Vol. 20, Issue 2, p. 77-89 https://doi.org/10.1016/0038-1101(77)90054-5	journal	February 1977
Quantum transport equation for electric and magnetic fields Mahan, G. D. Physics Reports, Vol. 145, Issue 5 https://doi.org/10.1016/0370-1573(87)90004-4	journal	January 1987
New algebraic formulation of density functional calculation Ismail-Beigi, Sohrab; Arias, T. A. Computer Physics Communications, Vol. 128, Issue 1-2 https://doi.org/10.1016/S0010-4655(00)00072-2	journal	June 2000
Theory of Superconducting Tc Allen, Philip B.; Mitrović, Božidar Solid State Physics https://doi.org/10.1016/S0081-1947(08)60665-7	book	January 1983
Anisotropic Eliashberg theory of MgB2: Tc, isotope effects, superconducting energy gaps, quasiparticles, and specific heat Choi, Hyoung Joon; Cohen, Marvin L.; Louie, Steven G. Physica C: Superconductivity, Vol. 385, Issue 1-2 https://doi.org/10.1016/S0921-4534(02)02345-6	journal	March 2003
Eliashberg theory: A short review Marsiglio, F. Annals of Physics, Vol. 417 https://doi.org/10.1016/j.aop.2020.168102	journal	June 2020
EPW: A program for calculating the electron–phonon coupling using maximally localized Wannier functions Noffsinger, Jesse; Giustino, Feliciano; Malone, Brad D. Computer Physics Communications, Vol. 181, Issue 12, p. 2140-2148 https://doi.org/10.1016/j.cpc.2010.08.027	journal	December 2010
BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures Deslippe, Jack; Samsonidze, Georgy; Strubbe, David A. Computer Physics Communications, Vol. 183, Issue 6 https://doi.org/10.1016/j.cpc.2011.12.006	journal	June 2012
ShengBTE: A solver of the Boltzmann transport equation for phonons Li, Wu; Carrete, Jesús; A. Katcho, Nebil Computer Physics Communications, Vol. 185, Issue 6 https://doi.org/10.1016/j.cpc.2014.02.015	journal	June 2014
Optimization algorithm for the generation of ONCV pseudopotentials Schlipf, Martin; Gygi, François Computer Physics Communications, Vol. 196 https://doi.org/10.1016/j.cpc.2015.05.011	journal	November 2015
Recent developments in the ABINIT software package Gonze, X.; Jollet, F.; Abreu Araujo, F. Computer Physics Communications, Vol. 205 https://doi.org/10.1016/j.cpc.2016.04.003	journal	August 2016
EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions Poncé, S.; Margine, E. R.; Verdi, C. Computer Physics Communications, Vol. 209 https://doi.org/10.1016/j.cpc.2016.07.028	journal	December 2016
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table van Setten, M. J.; Giantomassi, M.; Bousquet, E. Computer Physics Communications, Vol. 226 https://doi.org/10.1016/j.cpc.2018.01.012	journal	May 2018
FermiSurfer: Fermi-surface viewer providing multiple representation schemes Kawamura, Mitsuaki Computer Physics Communications, Vol. 239 https://doi.org/10.1016/j.cpc.2019.01.017	journal	June 2019
The Abinitproject: Impact, environment and recent developments Gonze, Xavier; Amadon, Bernard; Antonius, Gabriel Computer Physics Communications, Vol. 248 https://doi.org/10.1016/j.cpc.2019.107042	journal	March 2020
Perturbo: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics Zhou, Jin-Jian; Park, Jinsoo; Lu, I-Te Computer Physics Communications, Vol. 264 https://doi.org/10.1016/j.cpc.2021.107970	journal	July 2021
Polarons Emin, David Cambridge University Press https://doi.org/10.1017/CBO9781139023436	book	January 2012
Quantum Confinement of Electron–Phonon Coupling in Graphene Quantum Dots Zacharias, Marios; Kelires, Pantelis C. The Journal of Physical Chemistry Letters, Vol. 12, Issue 40 https://doi.org/10.1021/acs.jpclett.1c02899	journal	October 2021
Theory and Computation of Hall Scattering Factor in Graphene Macheda, Francesco; Poncé, Samuel; Giustino, Feliciano Nano Letters, Vol. 20, Issue 12 https://doi.org/10.1021/acs.nanolett.0c03874	journal	November 2020
Material Descriptors for the Discovery of Efficient Thermoelectrics Graziosi, Patrizio; Kumarasinghe, Chathurangi; Neophytou, Neophytos ACS Applied Energy Materials, Vol. 3, Issue 6 https://doi.org/10.1021/acsaem.0c00825	journal	May 2020
Origin of Low Carrier Mobilities in Halide Perovskites Poncé, Samuel; Schlipf, Martin; Giustino, Feliciano ACS Energy Letters, Vol. 4, Issue 2 https://doi.org/10.1021/acsenergylett.8b02346	journal	January 2019
Compressed Representation of Kohn–Sham Orbitals via Selected Columns of the Density Matrix Damle, Anil; Lin, Lin; Ying, Lexing Journal of Chemical Theory and Computation, Vol. 11, Issue 4 https://doi.org/10.1021/ct500985f	journal	March 2015
Ab initio electron-two-phonon scattering in GaAs from next-to-leading order perturbation theory Lee, Nien-En; Zhou, Jin-Jian; Chen, Hsiao-Yi Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-15339-0	journal	March 2020
Efficient calculation of carrier scattering rates from first principles Ganose, Alex M.; Park, Junsoo; Faghaninia, Alireza Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-22440-5	journal	April 2021
Automated high-throughput Wannierisation Vitale, Valerio; Pizzi, Giovanni; Marrazzo, Antimo npj Computational Materials, Vol. 6, Issue 1 https://doi.org/10.1038/s41524-020-0312-y	journal	June 2020
Machine learning of superconducting critical temperature from Eliashberg theory Xie, S. R.; Quan, Y.; Hire, A. C. npj Computational Materials, Vol. 8, Issue 1 https://doi.org/10.1038/s41524-021-00666-7	journal	January 2022
The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations Protik, Nakib H.; Li, Chunhua; Pruneda, Miguel npj Computational Materials, Vol. 8, Issue 1 https://doi.org/10.1038/s41524-022-00710-0	journal	February 2022
Electron-phonon coupling and spin fluctuations in the Ising superconductor NbSe2 Das, S.; Paudyal, H.; Margine, E. R. npj Computational Materials, Vol. 9, Issue 1 https://doi.org/10.1038/s41524-023-01017-4	journal	April 2023
Real-space anisotropy of the superconducting gap in the charge-density wave material 2H-NbSe2 Sanna, Antonio; Pellegrini, Camilla; Liebhaber, Eva npj Quantum Materials, Vol. 7, Issue 1 https://doi.org/10.1038/s41535-021-00412-8	journal	January 2022
Polarons in two-dimensional atomic crystals Sio, Weng Hong; Giustino, Feliciano Nature Physics, Vol. 19, Issue 5 https://doi.org/10.1038/s41567-023-01953-4	journal	February 2023
Polarons in materials Franchini, Cesare; Reticcioli, Michele; Setvin, Martin Nature Reviews Materials, Vol. 6, Issue 7 https://doi.org/10.1038/s41578-021-00289-w	journal	March 2021
High-throughput density-functional perturbation theory phonons for inorganic materials Petretto, Guido; Dwaraknath, Shyam; P. C. Miranda, Henrique Scientific Data, Vol. 5, Issue 1 https://doi.org/10.1038/sdata.2018.65	journal	May 2018
Electron-phonon interaction and pairing mechanism in superconducting Ca-intercalated bilayer graphene Margine, E. R.; Lambert, Henry; Giustino, Feliciano Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep21414	journal	February 2016
First-principles calculations of electron mobilities in silicon: Phonon and Coulomb scattering Restrepo, O. D.; Varga, K.; Pantelides, S. T. Applied Physics Letters, Vol. 94, Issue 21 https://doi.org/10.1063/1.3147189	journal	May 2009
Accurate measurements of the silicon intrinsic carrier density from 78 to 340 K Misiakos, Konstantinos; Tsamakis, Dimitris Journal of Applied Physics, Vol. 74, Issue 5 https://doi.org/10.1063/1.354551	journal	September 1993
Uncertainty analysis for the coefficient of band-to-band absorption of crystalline silicon Schinke, Carsten; Christian Peest, P.; Schmidt, Jan AIP Advances, Vol. 5, Issue 6 https://doi.org/10.1063/1.4923379	journal	June 2015
Temperature dependence of the electronic structure of semiconductors and insulators Poncé, S.; Gillet, Y.; Laflamme Janssen, J. The Journal of Chemical Physics, Vol. 143, Issue 10 https://doi.org/10.1063/1.4927081	journal	September 2015
First-principles study of direct and indirect optical absorption in BaSnO ₃ Kang, Youngho; Peelaers, Hartwin; Krishnaswamy, Karthik Applied Physics Letters, Vol. 112, Issue 6 https://doi.org/10.1063/1.5013641	journal	February 2018
Accurate lattice geometrical parameters and bulk moduli from a semilocal density functional Mo, Yuxiang; Tang, Hong; Bansil, Arun AIP Advances, Vol. 8, Issue 9 https://doi.org/10.1063/1.5050241	journal	September 2018
Optical properties of cubic boron arsenide Song, Bai; Chen, Ke; Bushick, Kyle Applied Physics Letters, Vol. 116, Issue 14 https://doi.org/10.1063/5.0004666	journal	April 2020
Phonon- and defect-limited electron and hole mobility of diamond and cubic boron nitride: A critical comparison Sanders, Nocona; Kioupakis, Emmanouil Applied Physics Letters, Vol. 119, Issue 6 https://doi.org/10.1063/5.0056543	journal	August 2021
Electrons in lattice fields Fröhlich, H. Advances in Physics, Vol. 3, Issue 11, p. 325-361 https://doi.org/10.1080/00018735400101213	journal	July 1954
XX. Properties of slow electrons in polar materials Fröhlich, H.; Pelzer, H.; Zienau, S. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 41, Issue 314 https://doi.org/10.1080/14786445008521794	journal	March 1950
Theory of the temperature dependence of electronic band structures Allen, P. B.; Heine, V. Journal of Physics C: Solid State Physics, Vol. 9, Issue 12 https://doi.org/10.1088/0022-3719/9/12/013	journal	June 1976
First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials Poncé, Samuel; Li, Wenbin; Reichardt, Sven Reports on Progress in Physics, Vol. 83, Issue 3 https://doi.org/10.1088/1361-6633/ab6a43	journal	February 2020
First-principles supercell calculations of small polarons with proper account for long-range polarization effects Kokott, Sebastian; Levchenko, Sergey V.; Rinke, Patrick New Journal of Physics, Vol. 20, Issue 3 https://doi.org/10.1088/1367-2630/aaaf44	journal	March 2018
Electron–phonon coupling in semiconductors within the GW approximation Karsai, Ferenc; Engel, Manuel; Flage-Larsen, Espen New Journal of Physics, Vol. 20, Issue 12 https://doi.org/10.1088/1367-2630/aaf53f	journal	December 2018
Phoebe: a high-performance framework for solving phonon and electron Boltzmann transport equations Cepellotti, Andrea; Coulter, Jennifer; Johansson, Anders Journal of Physics: Materials, Vol. 5, Issue 3 https://doi.org/10.1088/2515-7639/ac86f6	journal	July 2022
A class of methods for solving nonlinear simultaneous equations Broyden, C. G. Mathematics of Computation, Vol. 19, Issue 92 https://doi.org/10.1090/S0025-5718-1965-0198670-6	journal	January 1965
Quantum Theory of Electrical Transport Phenomena Kohn, W.; Luttinger, J. M. Physical Review, Vol. 108, Issue 3 https://doi.org/10.1103/PhysRev.108.590	journal	November 1957
Quasi-Particles and Gauge Invariance in the Theory of Superconductivity Nambu, Yoichiro Physical Review, Vol. 117, Issue 3 https://doi.org/10.1103/PhysRev.117.648	journal	February 1960
Calculation of the Superconducting State Parameters with Retarded Electron-Phonon Interaction Morel, P.; Anderson, P. W. Physical Review, Vol. 125, Issue 4 https://doi.org/10.1103/PhysRev.125.1263	journal	February 1962
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem Hedin, Lars Physical Review, Vol. 139, Issue 3A https://doi.org/10.1103/PhysRev.139.A796	journal	August 1965
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Strong-Coupling Superconductivity. I Scalapino, D. J.; Schrieffer, J. R.; Wilkins, J. W. Physical Review, Vol. 148, Issue 1 https://doi.org/10.1103/PhysRev.148.263	journal	August 1966
Transition Temperature of Strong-Coupled Superconductors McMillan, W. L. Physical Review, Vol. 167, Issue 2 https://doi.org/10.1103/PhysRev.167.331	journal	March 1968
Theory of the Self-Trapped Hole in the Alkali Halides Jette, A. Norman; Gilbert, T. L.; Das, T. P. Physical Review, Vol. 184, Issue 3 https://doi.org/10.1103/PhysRev.184.884	journal	August 1969
Electrical Properties of N -Type Germanium Debye, P. P.; Conwell, E. M. Physical Review, Vol. 93, Issue 4 https://doi.org/10.1103/PhysRev.93.693	journal	February 1954
Electrical Properties of Silicon Containing Arsenic and Boron Morin, F. J.; Maita, J. P. Physical Review, Vol. 96, Issue 1 https://doi.org/10.1103/PhysRev.96.28	journal	October 1954
Wavelength-Modulation Spectra of Some Semiconductors Zucca, Ricardo R. L.; Shen, Y. R. Physical Review B, Vol. 1, Issue 6 https://doi.org/10.1103/PhysRevB.1.2668	journal	March 1970
Hole mobility of strained GaN from first principles Poncé, Samuel; Jena, Debdeep; Giustino, Feliciano Physical Review B, Vol. 100, Issue 8 https://doi.org/10.1103/PhysRevB.100.085204	journal	August 2019
Temperature dependence of the optical properties of silicon nanocrystals Zacharias, Marios; Kelires, Pantelis C. Physical Review B, Vol. 101, Issue 24 https://doi.org/10.1103/PhysRevB.101.245122	journal	June 2020
Full-bandwidth Eliashberg theory of superconductivity beyond Migdal's approximation Schrodi, Fabian; Oppeneer, Peter M.; Aperis, Alex Physical Review B, Vol. 102, Issue 2 https://doi.org/10.1103/PhysRevB.102.024503	journal	July 2020
Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles Brunin, Guillaume; Miranda, Henrique Pereira Coutada; Giantomassi, Matteo Physical Review B, Vol. 102, Issue 9 https://doi.org/10.1103/PhysRevB.102.094308	journal	September 2020
Long-range quadrupole electron-phonon interaction from first principles Park, Jinsoo; Zhou, Jin-Jian; Jhalani, Vatsal A. Physical Review B, Vol. 102, Issue 12 https://doi.org/10.1103/PhysRevB.102.125203	journal	September 2020
Ultrafast dynamics in the high-symmetry and in the charge density wave phase of 2H−NbSe2 Anikin, A.; Schaller, R. D.; Wiederrecht, G. P. Physical Review B, Vol. 102, Issue 20 https://doi.org/10.1103/PhysRevB.102.205139	journal	November 2020
Ab initio theory of plasmonic superconductivity within the Eliashberg and density-functional formalisms Davydov, A.; Sanna, A.; Pellegrini, C. Physical Review B, Vol. 102, Issue 21 https://doi.org/10.1103/PhysRevB.102.214508	journal	December 2020
Ab initio dipolar electron-phonon interactions in two-dimensional materials Deng, Tianqi; Wu, Gang; Shi, Wen Physical Review B, Vol. 103, Issue 7 https://doi.org/10.1103/PhysRevB.103.075410	journal	February 2021
Multiphonon diffuse scattering in solids from first principles: Application to layered crystals and two-dimensional materials Zacharias, Marios; Seiler, Hélène; Caruso, Fabio Physical Review B, Vol. 104, Issue 20 https://doi.org/10.1103/PhysRevB.104.205109	journal	November 2021
La BH 8 : Towards high- T c low-pressure superconductivity in ternary superhydrides Di Cataldo, Simone; Heil, Christoph; von der Linden, Wolfgang Physical Review B, Vol. 104, Issue 2 https://doi.org/10.1103/PhysRevB.104.L020511	journal	July 2021
Unified ab initio description of Fröhlich electron-phonon interactions in two-dimensional and three-dimensional materials Sio, Weng Hong; Giustino, Feliciano Physical Review B, Vol. 105, Issue 11 https://doi.org/10.1103/PhysRevB.105.115414	journal	March 2022
Ab initio self-consistent many-body theory of polarons at all couplings Lafuente-Bartolome, Jon; Lian, Chao; Sio, Weng Hong Physical Review B, Vol. 106, Issue 7 https://doi.org/10.1103/PhysRevB.106.075119	journal	August 2022
Zero-point renormalization of the band gap of semiconductors and insulators using the projector augmented wave method Engel, Manuel; Miranda, Henrique; Chaput, Laurent Physical Review B, Vol. 106, Issue 9 https://doi.org/10.1103/PhysRevB.106.094316	journal	September 2022
Polarons free from many-body self-interaction in density functional theory Falletta, Stefano; Pasquarello, Alfredo Physical Review B, Vol. 106, Issue 12 https://doi.org/10.1103/PhysRevB.106.125119	journal	September 2022
Ab initio theory of free-carrier absorption in semiconductors Zhang, Xiao; Shi, Guangsha; Leveillee, Joshua A. Physical Review B, Vol. 106, Issue 20 https://doi.org/10.1103/PhysRevB.106.205203	journal	November 2022
Phonon-assisted optical absorption of SiC polytypes from first principles Zhang, Xiao; Kioupakis, Emmanouil Physical Review B, Vol. 107, Issue 11 https://doi.org/10.1103/PhysRevB.107.115207	journal	March 2023
Ab initio calculation of carrier mobility in semiconductors including ionized-impurity scattering Leveillee, Joshua; Zhang, Xiao; Kioupakis, Emmanouil Physical Review B, Vol. 107, Issue 12 https://doi.org/10.1103/PhysRevB.107.125207	journal	March 2023
Long-range electrostatic contribution to electron-phonon couplings and mobilities of two-dimensional and bulk materials Poncé, Samuel; Royo, Miquel; Stengel, Massimiliano Physical Review B, Vol. 107, Issue 15 https://doi.org/10.1103/PhysRevB.107.155424	journal	April 2023
Anharmonic lattice dynamics via the special displacement method Zacharias, Marios; Volonakis, George; Giustino, Feliciano Physical Review B, Vol. 108, Issue 3 https://doi.org/10.1103/PhysRevB.108.035155	journal	July 2023
Unified theory of optical absorption and luminescence including both direct and phonon-assisted processes Tiwari, Sabyasachi; Kioupakis, Emmanouil; Menendez, José Physical Review B, Vol. 109, Issue 19 https://doi.org/10.1103/PhysRevB.109.195127	journal	May 2024
Electron drift velocity in silicon Canali, C.; Jacoboni, C.; Nava, F. Physical Review B, Vol. 12, Issue 6 https://doi.org/10.1103/PhysRevB.12.2265	journal	September 1975
Hole drift velocity in silicon Ottaviani, G.; Reggiani, L.; Canali, C. Physical Review B, Vol. 12, Issue 8 https://doi.org/10.1103/PhysRevB.12.3318	journal	October 1975
Transition temperature of strong-coupled superconductors reanalyzed Allen, P. B.; Dynes, R. C. Physical Review B, Vol. 12, Issue 3 https://doi.org/10.1103/PhysRevB.12.905	journal	August 1975
Fermi-surface harmonics: A general method for nonspherical problems. Application to Boltzmann and Eliashberg equations Allen, Philip B. Physical Review B, Vol. 13, Issue 4 https://doi.org/10.1103/PhysRevB.13.1416	journal	February 1976
Microscopic theory of electron-phonon interaction in insulators or semiconductors Vogl, P. Physical Review B, Vol. 13, Issue 2 https://doi.org/10.1103/PhysRevB.13.694	journal	January 1976
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Generalization of the theory of the electron-phonon interaction: Thermodynamic formulation of superconducting- and normal-state properties Pickett, Warren E. Physical Review B, Vol. 26, Issue 3 https://doi.org/10.1103/PhysRevB.26.1186	journal	August 1982
Dielectric functions and optical parameters of Si, Ge, GaP, GaAs, GaSb, InP, InAs, and InSb from 1.5 to 6.0 eV Aspnes, D. E.; Studna, A. A. Physical Review B, Vol. 27, Issue 2 https://doi.org/10.1103/PhysRevB.27.985	journal	January 1983
Angle-resolved photoemission studies of Ge(111)- c (2×8), Ge(111)-(1×1)H, Si(111)-(7×7), and Si(100)-(2×1) Wachs, A. L.; Miller, T.; Hsieh, T. C. Physical Review B, Vol. 32, Issue 4 https://doi.org/10.1103/PhysRevB.32.2326	journal	August 1985
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies Hybertsen, Mark S.; Louie, Steven G. Physical Review B, Vol. 34, Issue 8, p. 5390-5413 https://doi.org/10.1103/PhysRevB.34.5390	journal	October 1986
Iterative analytic continuation of the electron self-energy to the real axis Marsiglio, F.; Schossmann, M.; Carbotte, J. P. Physical Review B, Vol. 37, Issue 10 https://doi.org/10.1103/PhysRevB.37.4965	journal	April 1988
High-precision sampling for Brillouin-zone integration in metals Methfessel, M.; Paxton, A. T. Physical Review B, Vol. 40, Issue 6 https://doi.org/10.1103/PhysRevB.40.3616	journal	August 1989
Quasiparticle calculation of the dielectric response of silicon and germanium Levine, Zachary H.; Allan, Douglas C. Physical Review B, Vol. 43, Issue 5 https://doi.org/10.1103/PhysRevB.43.4187	journal	February 1991
Ab initio calculation of phonon dispersions in semiconductors Giannozzi, Paolo; de Gironcoli, Stefano; Pavone, Pasquale Physical Review B, Vol. 43, Issue 9 https://doi.org/10.1103/PhysRevB.43.7231	journal	March 1991
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Periodic boundary conditions in ab initio calculations Makov, G.; Payne, M. C. Physical Review B, Vol. 51, Issue 7 https://doi.org/10.1103/PhysRevB.51.4014	journal	February 1995
First-principles calculations of the Coulomb pseudopotentialμ*: Application to Al Lee, Keun-Ho; Chang, K. J.; Cohen, Marvin L. Physical Review B, Vol. 52, Issue 3 https://doi.org/10.1103/PhysRevB.52.1425	journal	July 1995
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory Gonze, Xavier; Lee, Changyol Physical Review B, Vol. 55, Issue 16 https://doi.org/10.1103/PhysRevB.55.10355	journal	April 1997
Maximally localized generalized Wannier functions for composite energy bands Marzari, Nicola; Vanderbilt, David Physical Review B, Vol. 56, Issue 20 https://doi.org/10.1103/PhysRevB.56.12847	journal	November 1997
Study of the Homology between Silicon and Germanium by Thermal-Neutron Spectrometry Nilsson, G.; Nelin, G. Physical Review B, Vol. 6, Issue 10 https://doi.org/10.1103/PhysRevB.6.3777	journal	November 1972
Phonon dispersions: Performance of the generalized gradient approximation Favot, Fabio; Dal Corso, Andrea Physical Review B, Vol. 60, Issue 16 https://doi.org/10.1103/PhysRevB.60.11427	journal	October 1999
Electron-hole excitations and optical spectra from first principles Rohlfing, Michael; Louie, Steven G. Physical Review B, Vol. 62, Issue 8 https://doi.org/10.1103/PhysRevB.62.4927	journal	August 2000
Maximally localized Wannier functions for entangled energy bands Souza, Ivo; Marzari, Nicola; Vanderbilt, David Physical Review B, Vol. 65, Issue 3 https://doi.org/10.1103/PhysRevB.65.035109	journal	December 2001
Ab initio theory of superconductivity. I. Density functional formalism and approximate functionals Lüders, M.; Marques, M. A. L.; Lathiotakis, N. N. Physical Review B, Vol. 72, Issue 2 https://doi.org/10.1103/PhysRevB.72.024545	journal	July 2005
Ab initio theory of superconductivity. II. Application to elemental metals Marques, M. A. L.; Lüders, M.; Lathiotakis, N. N. Physical Review B, Vol. 72, Issue 2 https://doi.org/10.1103/PhysRevB.72.024546	journal	July 2005
Path-integral molecular dynamics simulation of diamond Ramírez, Rafael; Herrero, Carlos P.; Hernández, Eduardo R. Physical Review B, Vol. 73, Issue 24 https://doi.org/10.1103/PhysRevB.73.245202	journal	June 2006
Spectral and Fermi surface properties from Wannier interpolation Yates, Jonathan R.; Wang, Xinjie; Vanderbilt, David Physical Review B, Vol. 75, Issue 19 https://doi.org/10.1103/PhysRevB.75.195121	journal	May 2007
Electron transport via polaron hopping in bulk Ti O 2 : A density functional theory characterization Deskins, N. Aaron; Dupuis, Michel Physical Review B, Vol. 75, Issue 19 https://doi.org/10.1103/PhysRevB.75.195212	journal	May 2007
Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond Thonhauser, T.; Cooper, Valentino R.; Li, Shen Physical Review B, Vol. 76, Issue 12 https://doi.org/10.1103/PhysRevB.76.125112	journal	September 2007
Electron-phonon interaction using Wannier functions Giustino, Feliciano; Cohen, Marvin L.; Louie, Steven G. Physical Review B, Vol. 76, Issue 16 https://doi.org/10.1103/PhysRevB.76.165108	journal	October 2007
Calculation of the lattice constant of solids with semilocal functionals Haas, Philipp; Tran, Fabien; Blaha, Peter Physical Review B, Vol. 79, Issue 8 https://doi.org/10.1103/PhysRevB.79.085104	journal	February 2009
Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors Lany, Stephan; Zunger, Alex Physical Review B, Vol. 80, Issue 8 https://doi.org/10.1103/PhysRevB.80.085202	journal	August 2009
Van der Waals density functionals applied to solids Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Physical Review B, Vol. 83, Issue 19 https://doi.org/10.1103/PhysRevB.83.195131	journal	May 2011
Role of self-trapping in luminescence and p -type conductivity of wide-band-gap oxides Varley, J. B.; Janotti, A.; Franchini, C. Physical Review B, Vol. 85, Issue 8 https://doi.org/10.1103/PhysRevB.85.081109	journal	February 2012
Extracting E versus k ⃗ effective band structure from supercell calculations on alloys and impurities Popescu, Voicu; Zunger, Alex Physical Review B, Vol. 85, Issue 8 https://doi.org/10.1103/PhysRevB.85.085201	journal	February 2012
Physical properties of transparent perovskite oxides (Ba,La)SnO 3 with high electrical mobility at room temperature Kim, Hyung Joon; Kim, Useong; Kim, Tai Hoon Physical Review B, Vol. 86, Issue 16 https://doi.org/10.1103/PhysRevB.86.165205	journal	October 2012
Anisotropic Migdal-Eliashberg theory using Wannier functions Margine, E. R.; Giustino, F. Physical Review B, Vol. 87, Issue 2 https://doi.org/10.1103/PhysRevB.87.024505	journal	January 2013
Optimized norm-conserving Vanderbilt pseudopotentials Hamann, D. R. Physical Review B, Vol. 88, Issue 8 https://doi.org/10.1103/PhysRevB.88.085117	journal	August 2013
Effective and accurate representation of extended Bloch states on finite Hilbert spaces Agapito, Luis A.; Ferretti, Andrea; Calzolari, Arrigo Physical Review B, Vol. 88, Issue 16 https://doi.org/10.1103/PhysRevB.88.165127	journal	October 2013
Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: Polar-optical coupling in GaAs Sjakste, J.; Vast, N.; Calandra, M. Physical Review B, Vol. 92, Issue 5 https://doi.org/10.1103/PhysRevB.92.054307	journal	August 2015
Electrical transport limited by electron-phonon coupling from Boltzmann transport equation: An ab initio study of Si, Al, and MoS 2 Li, Wu Physical Review B, Vol. 92, Issue 7 https://doi.org/10.1103/PhysRevB.92.075405	journal	August 2015
Strong anharmonicity induces quantum melting of charge density wave in 2 H − NbSe 2 under pressure Leroux, Maxime; Errea, Ion; Le Tacon, Mathieu Physical Review B, Vol. 92, Issue 14 https://doi.org/10.1103/PhysRevB.92.140303	journal	October 2015
Effect of Van Hove singularities on high- T c superconductivity in H 3 S Sano, Wataru; Koretsune, Takashi; Tadano, Terumasa Physical Review B, Vol. 93, Issue 9 https://doi.org/10.1103/PhysRevB.93.094525	journal	March 2016
One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization Zacharias, Marios; Giustino, Feliciano Physical Review B, Vol. 94, Issue 7 https://doi.org/10.1103/PhysRevB.94.075125	journal	August 2016
Thermoelectric coefficients of n -doped silicon from first principles via the solution of the Boltzmann transport equation Fiorentini, Mattia; Bonini, Nicola Physical Review B, Vol. 94, Issue 8 https://doi.org/10.1103/PhysRevB.94.085204	journal	August 2016
Two-dimensional Fröhlich interaction in transition-metal dichalcogenide monolayers: Theoretical modeling and first-principles calculations Sohier, Thibault; Calandra, Matteo; Mauri, Francesco Physical Review B, Vol. 94, Issue 8 https://doi.org/10.1103/PhysRevB.94.085415	journal	August 2016
Influence of Fröhlich polaron coupling on renormalized electron bands in polar semiconductors: Results for zinc-blende GaN Nery, Jean Paul; Allen, Philip B. Physical Review B, Vol. 94, Issue 11 https://doi.org/10.1103/PhysRevB.94.115135	journal	September 2016
Theory of electron-plasmon coupling in semiconductors Caruso, Fabio; Giustino, Feliciano Physical Review B, Vol. 94, Issue 11 https://doi.org/10.1103/PhysRevB.94.115208	journal	September 2016
Ab initio electron mobility and polar phonon scattering in GaAs Zhou, Jin-Jian; Bernardi, Marco Physical Review B, Vol. 94, Issue 20 https://doi.org/10.1103/PhysRevB.94.201201	journal	November 2016
First-principles study of electron and hole mobilities of Si and GaAs Ma, Jinlong; Nissimagoudar, Arun S.; Li, Wu Physical Review B, Vol. 97, Issue 4 https://doi.org/10.1103/PhysRevB.97.045201	journal	January 2018
Multiband full-bandwidth anisotropic Eliashberg theory of interfacial electron-phonon coupling and high − T c superconductivity in FeSe / SrTiO 3 Aperis, Alex; Oppeneer, Peter M. Physical Review B, Vol. 97, Issue 6 https://doi.org/10.1103/PhysRevB.97.060501	journal	February 2018
Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors Poncé, Samuel; Margine, Elena R.; Giustino, Feliciano Physical Review B, Vol. 97, Issue 12 https://doi.org/10.1103/PhysRevB.97.121201	journal	March 2018
Magnetotransport phenomena in p -doped diamond from first principles Macheda, Francesco; Bonini, Nicola Physical Review B, Vol. 98, Issue 20 https://doi.org/10.1103/PhysRevB.98.201201	journal	November 2018
Electron-phonon coupling and the coexistence of superconductivity and charge-density wave in monolayer NbSe 2 Zheng, Feipeng; Feng, Ji Physical Review B, Vol. 99, Issue 16 https://doi.org/10.1103/PhysRevB.99.161119	journal	April 2019
Superconductivity in sodalite-like yttrium hydride clathrates Heil, Christoph; di Cataldo, Simone; Bachelet, Giovanni B. Physical Review B, Vol. 99, Issue 22 https://doi.org/10.1103/PhysRevB.99.220502	journal	June 2019
Ab initio theory of polarons: Formalism and applications Sio, Weng Hong; Verdi, Carla; Poncé, Samuel Physical Review B, Vol. 99, Issue 23 https://doi.org/10.1103/PhysRevB.99.235139	journal	June 2019
Polaronic Hole Trapping in Doped BaBiO 3 Franchini, C.; Kresse, G.; Podloucky, R. Physical Review Letters, Vol. 102, Issue 25 https://doi.org/10.1103/PhysRevLett.102.256402	journal	June 2009
Electron-Phonon Renormalization of the Direct Band Gap of Diamond Giustino, Feliciano; Louie, Steven G.; Cohen, Marvin L. Physical Review Letters, Vol. 105, Issue 26 https://doi.org/10.1103/PhysRevLett.105.265501	journal	December 2010
Extended Phonon Collapse and the Origin of the Charge-Density Wave in 2 H − NbSe 2 Weber, F.; Rosenkranz, S.; Castellan, J. -P. Physical Review Letters, Vol. 107, Issue 10 https://doi.org/10.1103/PhysRevLett.107.107403	journal	September 2011
Phonon-Assisted Optical Absorption in Silicon from First Principles Noffsinger, Jesse; Kioupakis, Emmanouil; Van de Walle, Chris G. Physical Review Letters, Vol. 108, Issue 16 https://doi.org/10.1103/PhysRevLett.108.167402	journal	April 2012
Many-Body Effects on the Zero-Point Renormalization of the Band Structure Antonius, G.; Poncé, S.; Boulanger, P. Physical Review Letters, Vol. 112, Issue 21 https://doi.org/10.1103/PhysRevLett.112.215501	journal	May 2014
Direct View at Excess Electrons in TiO 2 Rutile and Anatase Setvin, Martin; Franchini, Cesare; Hao, Xianfeng Physical Review Letters, Vol. 113, Issue 8 https://doi.org/10.1103/PhysRevLett.113.086402	journal	August 2014
Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks Thonhauser, T.; Zuluaga, S.; Arter, C. A. Physical Review Letters, Vol. 115, Issue 13 https://doi.org/10.1103/PhysRevLett.115.136402	journal	September 2015
Fröhlich Electron-Phonon Vertex from First Principles Verdi, Carla; Giustino, Feliciano Physical Review Letters, Vol. 115, Issue 17 https://doi.org/10.1103/PhysRevLett.115.176401	journal	October 2015
Origin of Superconductivity and Latent Charge Density Wave in NbS 2 Heil, Christoph; Poncé, Samuel; Lambert, Henry Physical Review Letters, Vol. 119, Issue 8 https://doi.org/10.1103/PhysRevLett.119.087003	journal	August 2017
Electron-Phonon Coupling from Ab Initio Linear-Response Theory within the G W Method: Correlation-Enhanced Interactions and Superconductivity in Ba 1 − x K x BiO 3 Li, Zhenglu; Antonius, Gabriel; Wu, Meng Physical Review Letters, Vol. 122, Issue 18 https://doi.org/10.1103/PhysRevLett.122.186402	journal	May 2019
Polarons from First Principles, without Supercells Sio, Weng Hong; Verdi, Carla; Poncé, Samuel Physical Review Letters, Vol. 122, Issue 24 https://doi.org/10.1103/PhysRevLett.122.246403	journal	June 2019
Route to High Hole Mobility in GaN via Reversal of Crystal-Field Splitting Poncé, Samuel; Jena, Debdeep; Giustino, Feliciano Physical Review Letters, Vol. 123, Issue 9 https://doi.org/10.1103/PhysRevLett.123.096602	journal	August 2019
Combining Eliashberg Theory with Density Functional Theory for the Accurate Prediction of Superconducting Transition Temperatures and Gap Functions Sanna, A.; Pellegrini, C.; Gross, E. K. U. Physical Review Letters, Vol. 125, Issue 5 https://doi.org/10.1103/PhysRevLett.125.057001	journal	July 2020
Electron-Phonon beyond Fröhlich: Dynamical Quadrupoles in Polar and Covalent Solids Brunin, Guillaume; Miranda, Henrique Pereira Coutada; Giantomassi, Matteo Physical Review Letters, Vol. 125, Issue 13 https://doi.org/10.1103/PhysRevLett.125.136601	journal	September 2020
Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN Jhalani, Vatsal A.; Zhou, Jin-Jian; Park, Jinsoo Physical Review Letters, Vol. 125, Issue 13 https://doi.org/10.1103/PhysRevLett.125.136602	journal	September 2020
Efficient First-Principles Methodology for the Calculation of the All-Phonon Inelastic Scattering in Solids Zacharias, Marios; Seiler, Hélène; Caruso, Fabio Physical Review Letters, Vol. 127, Issue 20 https://doi.org/10.1103/PhysRevLett.127.207401	journal	November 2021
Unified Approach to Polarons and Phonon-Induced Band Structure Renormalization Lafuente-Bartolome, Jon; Lian, Chao; Sio, Weng Hong Physical Review Letters, Vol. 129, Issue 7 https://doi.org/10.1103/PhysRevLett.129.076402	journal	August 2022
Accurate Prediction of Hall Mobilities in Two-Dimensional Materials through Gauge-Covariant Quadrupolar Contributions Poncé, Samuel; Royo, Miquel; Gibertini, Marco Physical Review Letters, Vol. 130, Issue 16 https://doi.org/10.1103/PhysRevLett.130.166301	journal	April 2023
Phonon-Assisted Auger-Meitner Recombination in Silicon from First Principles Bushick, Kyle; Kioupakis, Emmanouil Physical Review Letters, Vol. 131, Issue 7 https://doi.org/10.1103/PhysRevLett.131.076902	journal	August 2023
Ground State of the Electron Gas by a Stochastic Method Ceperley, D. M.; Alder, B. J. Physical Review Letters, Vol. 45, Issue 7, p. 566-569 https://doi.org/10.1103/PhysRevLett.45.566	journal	August 1980
Conduction-Band and Surface-State Critical Points in Si: An Inverse-Photoemission Study Straub, D.; Ley, L.; Himpsel, F. J. Physical Review Letters, Vol. 54, Issue 2 https://doi.org/10.1103/PhysRevLett.54.142	journal	January 1985
Green’s-function approach to linear response in solids Baroni, Stefano; Giannozzi, Paolo; Testa, Andrea Physical Review Letters, Vol. 58, Issue 18 https://doi.org/10.1103/PhysRevLett.58.1861	journal	May 1987
Density-Functional Theory for Superconductors Oliveira, L. N.; Gross, E. K. U.; Kohn, W. Physical Review Letters, Vol. 60, Issue 23 https://doi.org/10.1103/PhysRevLett.60.2430	journal	June 1988
Linear response calculations of lattice dynamics using muffin-tin basis sets Savrasov, S. Yu. Physical Review Letters, Vol. 69, Issue 19 https://doi.org/10.1103/PhysRevLett.69.2819	journal	November 1992
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Quasiparticle Spectra, Charge-Density Waves, Superconductivity, and Electron-Phonon Coupling in 2 H − N b S e 2 Valla, T.; Fedorov, A. V.; Johnson, P. D. Physical Review Letters, Vol. 92, Issue 8 https://doi.org/10.1103/PhysRevLett.92.086401	journal	February 2004
Mobility of two-dimensional materials from first principles in an accurate and automated framework Sohier, Thibault; Campi, Davide; Marzari, Nicola Physical Review Materials, Vol. 2, Issue 11 https://doi.org/10.1103/PhysRevMaterials.2.114010	journal	November 2018
Ab initio study of Li-Mg-B superconductors Kafle, Gyanu P.; Tomassetti, Charlsey R.; Mazin, Igor I. Physical Review Materials, Vol. 6, Issue 8 https://doi.org/10.1103/PhysRevMaterials.6.084801	journal	August 2022
First-principles ionized-impurity scattering and charge transport in doped materials Lu, I-Te; Zhou, Jin-Jian; Park, Jinsoo Physical Review Materials, Vol. 6, Issue 1 https://doi.org/10.1103/PhysRevMaterials.6.L010801	journal	January 2022
Theory of the special displacement method for electronic structure calculations at finite temperature Zacharias, Marios; Giustino, Feliciano Physical Review Research, Vol. 2, Issue 1 https://doi.org/10.1103/PhysRevResearch.2.013357	journal	March 2020
First-principles study of electronic transport and structural properties of Cu 12 Sb 4 S 13 in its high-temperature phase Di Paola, Cono; Macheda, Francesco; Laricchia, Savio Physical Review Research, Vol. 2, Issue 3 https://doi.org/10.1103/PhysRevResearch.2.033055	journal	July 2020
Structural, electronic, elastic, power, and transport properties of β − Ga 2 O 3 from first principles Poncé, Samuel; Giustino, Feliciano Physical Review Research, Vol. 2, Issue 3 https://doi.org/10.1103/PhysRevResearch.2.033102	journal	July 2020
First-principles predictions of Hall and drift mobilities in semiconductors Poncé, Samuel; Macheda, Francesco; Margine, Elena Roxana Physical Review Research, Vol. 3, Issue 4 https://doi.org/10.1103/PhysRevResearch.3.043022	journal	October 2021
Symmetry Properties of the Normal Vibrations of a Crystal Maradudin, A. A.; Vosko, S. H. Reviews of Modern Physics, Vol. 40, Issue 1 https://doi.org/10.1103/RevModPhys.40.1	journal	January 1968
Properties of boson-exchange superconductors Carbotte, J. P. Reviews of Modern Physics, Vol. 62, Issue 4 https://doi.org/10.1103/RevModPhys.62.1027	journal	October 1990
Phonons and related crystal properties from density-functional perturbation theory Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea Reviews of Modern Physics, Vol. 73, Issue 2 https://doi.org/10.1103/RevModPhys.73.515	journal	July 2001
Maximally localized Wannier functions: Theory and applications Marzari, Nicola; Mostofi, Arash A.; Yates, Jonathan R. Reviews of Modern Physics, Vol. 84, Issue 4 https://doi.org/10.1103/RevModPhys.84.1419	journal	October 2012
Electron-phonon interactions from first principles Giustino, Feliciano Reviews of Modern Physics, Vol. 89, Issue 1 https://doi.org/10.1103/RevModPhys.89.015003	journal	February 2017
XSEDE: Accelerating Scientific Discovery Towns, John; Cockerill, Timothy; Dahan, Maytal Computing in Science & Engineering, Vol. 16, Issue 5 https://doi.org/10.1109/MCSE.2014.80	journal	September 2014
Limiting efficiency of silicon solar cells Tiedje, T.; Yablonovitch, E.; Cody, G.D. IEEE Transactions on Electron Devices, Vol. 31, Issue 5, p. 711-716 https://doi.org/10.1109/T-ED.1984.21594	journal	May 1984
Fermi Surface Sheet-Dependent Superconductivity in 2H-NbSe2 Yokoya, T. Science, Vol. 294, Issue 5551 https://doi.org/10.1126/science.1065068	journal	December 2001
Disentanglement via Entanglement: A Unified Method for Wannier Localization Damle, Anil; Lin, Lin Multiscale Modeling & Simulation, Vol. 16, Issue 3 https://doi.org/10.1137/17M1129696	journal	January 2018
BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures Deslippe, Jack Mendeley https://doi.org/10.17632/dzk6frrs69	dataset	January 2019
The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations Nakib, Protik,; Chunhua, Li,; Miguel, Prudena, Materials Cloud https://doi.org/10.24435/materialscloud:dr-rd	dataset	January 2022
EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions Samuel, Poncé,; Roxana, Margine, Elena; Carla, Verdi, Materials Cloud https://doi.org/10.24435/materialscloud:tf-kf	dataset	January 2020
Projectability disentanglement for accurate and automated electronic-structure Hamiltonians Junfeng, Qiao,; Giovanni, Pizzi,; Nicola, Marzari, Materials Cloud https://doi.org/10.24435/materialscloud:x0-yf	dataset	January 2023
Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors Poncé, Samuel; Margine, Elena Roxana; Giustino, Feliciano Materials Cloud https://doi.org/10.24435/materialscloud:yk-6n	dataset	January 2020
Projectability disentanglement for accurate and automated electronic-structure Hamiltonians Qiao, Junfeng; Pizzi, Giovanni; Marzari, Nicola arXiv https://doi.org/10.48550/arXiv.2303.07877	text	January 2023
Ab initio Eliashberg Theory: Making Genuine Predictions of Superconducting Features Sanna, Antonio; Flores-Livas, José A.; Davydov, Arkadiy Journal of the Physical Society of Japan, Vol. 87, Issue 4 https://doi.org/10.7566/JPSJ.87.041012	journal	April 2018

Similar Records

Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW

Journal Article · Sat Nov 04 00:00:00 EDT 2023 · Computer Physics Communications · OSTI ID:2350926

Phonon-assisted optical absorption of SiC polytypes from first principles

Journal Article · Thu Mar 30 00:00:00 EDT 2023 · Physical Review. B · OSTI ID:2421434

Related Subjects

36 MATERIALS SCIENCE
97 MATHEMATICS AND COMPUTING
Chemistry
Materials Science

Electron–phonon physics from first principles using the EPW code

Citation Formats

References (194)

Similar Records

Related Subjects