EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions

Abstract

The EPW (Electron-Phonon coupling using Wannier functions) software is a Fortran90 code that uses density-functional perturbation theory and maximally localized Wannier functions for computing electron-phonon couplings and related properties in solids accurately and efficiently. The EPW v4 program can be used to compute electron and phonon self-energies, linewidths, electron-phonon scattering rates, electron-phonon coupling strengths, transport spectral functions, electronic velocities, resistivity, anisotropic superconducting gaps and spectral functions within the Migdal-Eliashberg theory. The code now supports spin-orbit coupling, time-reversal symmetry in non-centrosymmetric crystals, polar materials, and $\mathbf{k}$ and $\mathbf{q}$-point parallelization. Considerable effort was dedicated to optimization and parallelization, achieving almost a ten times speedup with respect to previous releases. A computer test farm was implemented to ensure stability and portability of the code on the most popular compilers and architectures. Since April 2016, version 4 of the EPW code is fully integrated in and distributed with the Quantum ESPRESSO package, and can be downloaded through QE-forge at http://qe-forge.org/gf/project/q-e.

24 pages and 22 figures

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• Charge Orders in Fully Intercalated Bilayer TaSe${}_2$: Dependence on Interlayer Stacking and Intercalation Sites
• Wannier-Function-Based Approach to Coupled Exciton-Phonon-Photon Dynamics in Two-Dimensional Semiconductors
• Coexistence of charge density wave and field-tuned magnetic states in TmNiC${}_2$
• Variational first-principles approach to self-trapped polarons
• Robust Ferrimagnetic Ground State and Suppressed Superconductivity in Two-Dimensional HC6
• Correlation between optical phonon softening and superconducting $T_c$ in YBa${}_2$Cu${}_3$O${}_x$ within $d$-wave Eliashberg theory
• Thermoelectric properties of graphyne from first-principles calculations
• Electron-hole dichotomy and enhancement of thermoelectric power factor by electron-hole-asymmetric relaxation time: a model study on a two-valley system with strong intervalley scattering
• Constrains on s and d components of electron boson coupling constants in one band d wave Eliashberg theory for high Tc superconductors
• Collective plasmonic modes in the chiral multifold fermionic material CoSi
• Effects of Homogeneous Doping on Electron-Phonon Coupling in SrTiO3
• Realizing high-temperature superconductivity in compressed molecular-hydrogen through Li doping
• Many-body calculations of plasmon and phonon satellites in angle-resolved photoelectron spectra using the cumulant expansion approach
• Beyond-quasiparticle transport with vertex correction: self-consistent ladder formalism for electron-phonon interactions
• Superconductivity, valence-skipping and topological crystalline metal in AgSnSe${}_2$
• Origin of the charge density wave state in BaFe${}_2$Al${}_9$
• Thermal conductivity of intrinsic semiconductor at elevated temperature: role of four-phonon scattering and electronic heat conduction
• Stability, electronic disruption, and anisotropic superconductivity of hydrogenated trilayer metal tetraborides (MB${}_4$H; M=Be, Mg, Ca, Al)
• Carrier scattering considerations and thermoelectric power factors of half-Heuslers
• Phonon-induced renormalization of exchange interactions in metallic two-dimensional magnets
• Distinctive Electronic Characteristics and Ultra-high Thermoelectric Power Factor in Be-Fe Intermetallics
• Unraveling energy flow mechanisms in semiconductors by ultrafast spectroscopy: Germanium as a case study
• Full-band Monte Carlo simulation of two-dimensional electron gas in (Al${}_x$Ga${}_{1-x}$)${}_2$O${}_3$/Ga${}_2$O${}_3$ heterostructures
• Metallic hydrogen with a strong electron-phonon interaction at a pressure of 300-500 GPa
• Theoretical prediction of Structural Stability and Superconductivity in Janus Ti2CSH MXene
• Temperature and magnetic field dependent $g$-factors in electron spin resonance spectroscopy
• Non-adiabatic phonon self-energy due to electrons with finite linewidths
• Resolving phonon-mediated superconducting pairing symmetries from first-principles calculation
• Competing charge density wave phases in YNiC2
• Nevanlinna Analytic Continuation for Migdal-Eliashberg Theory
• Computational design of a new layered superconductor LaOTlF2
• Cubic BeB${}_2$: A metastable $p$-type conductive material from first principles
• A large modulation of electron-phonon coupling and an emergent superconducting dome in doped strong ferroelectrics
• Strong Electron-Phonon Interaction and Colossal Magnetoresistance in EuTiO${}_3$
• Interfacial superconductivity in the type-III heterostructure SnSe${}_2$/PtTe${}_2$
• Anharmonic dephasing in the electron-phonon interaction
• General ab initio framework for electronic-order-induced lattice-dynamics symmetry breaking
• QR${}^2$-code: An open-source program for double resonance Raman spectra
• An ab initio dataset of size-dependent effective thermal conductivity for advanced technology transistors
• Significant first-principles electron-phonon coupling effects in the LiZnAs and ScAgC half-Heusler thermoelectrics
• Pressure induced evolution of anisotropic superconductivity and Fermi surface nesting in a ternary boride
• Quantifying proximity-induced superconductivity from first-principles calculations
• Asymmetry and coverage dependence in two-pulse correlation measurements of CO photodesorption from Pd(111): Insights from theory
• Two-dimensional helical superconductivity and gapless superconducting edge modes in the 1T${}^{\prime }$-WS${}_2$/2H-WS${}_2$ heterophase bilayer
• Valley-dependent electron-phonon scattering in thermoelectric semimetal Ta${}_2$PdSe${}_6$
• Interlayer coupling driven stabilization and superconductivity in bilayer CoTe${}_2$
• Hubbard-$U$-corrected electron-phonon interactions in strongly correlated materials via the finite-displacement method
• Enhanced superconductivity in atomically thin noble metals: From quantum confinement to interface-induced Lifshitz transition
• Generalized deformation potential and machine-learning approaches for electron-phonon coupling and thermoelectric transport in semiconductors
• First-principles predictions of carrier mobility with record accuracy using GW perturbation theory
• High-$T_{\mathrm{c}}$ Ag${}_x$BC and Cu${}_x$BC superconductors accessible via topochemical reactions
• A full gap above the Fermi level: the charge density wave of monolayer VS2
• Prototypical many-body signatures in transport properties of semiconductors
• Ab initio study of orbital-selective superconductivity in $\gamma$-BiPd
• The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations
• Theory and computation of Hall scattering factor in graphene
• The possible coexistence of superconductivity and topological electronic states in 1T-RhSeTe
• Properties and challenges of hot-phonon physics in metals: MgB${}_2$ and other compounds
• Importance of Non-Adiabatic Effects on Kohn Anomalies in 1D metals
• Electron-phonon origins of unconventional resistivity in moderately correlated perovskite oxides