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

Abstract

We present a workflow of practical calculations of electron-phonon (e-ph) coupling with many-electron correlation effects included using the GW perturbation theory (GWPT). This workflow combines BerkeleyGW, ABINIT, and EPW software packages to enable accurate e-ph calculations at the GW self-energy level, going beyond standard calculations based on density functional theory (DFT) and density-functional perturbation theory (DFPT). This workflow begins with DFT and DFPT calculations (ABINIT) as starting point, followed by GW and GWPT calculations (BerkeleyGW) for the quasiparticle band structures and e-ph matrix elements on coarse electron k- and phonon q-grids, which are then interpolated to finer grids through Wannier interpolation (EPW) for computations of various e-ph coupling determined physical quantities such as the electron self-energies or solutions of anisotropic Eliashberg equations, among others. A gauge-recovering symmetry unfolding technique is developed to reduce the computational cost of GWPT (as well as DFPT) while fulfilling the gauge consistency requirement for Wannier interpolation.

References in corpus (22)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Phonons and related properties of extended systems from density-functional perturbation theory
• Maximally-localized generalized Wannier functions for composite energy bands
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Maximally localized Wannier functions: Theory and applications
• Maximally-localized Wannier functions for entangled energy bands
• The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
• Electron-phonon interactions from first principles
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
• Superconductivity in diamond
• BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures
• EPW: A program for calculating the electron-phonon coupling using maximally localized Wannier functions
• Impact of the electron-electron correlation on phonon dispersions: failure of LDA and GGA functionals in graphene and graphite
• Perturbo: a software package for ab initio electron-phonon interactions, charge transport and ultrafast dynamics
• Adiabatic and non-adiabatic phonon dispersion in a Wannier function approach
• Correlation-enhanced electron-phonon coupling: Applications of GW and screened hybrid functional to bismuthates, chloronitrides, and other high Tc superconductors
• Electron-Phonon Coupling from $\text{Ab Initio}$ Linear-Response Theory within the $GW$ Method: Correlation-Enhanced Interactions and Superconductivity in Ba${}_{1-x}$K${}_x$BiO${}_3$
• Electron-phonon coupling in the C60 fullerene within the many-body GW approach
• Correlation effects on electron-phonon coupling in semiconductors: many-body theory along thermal lines
• Phoebe: a High-Performance Framework for Solving Phonon and Electron Boltzmann Transport Equations
• Exploring approximations to the GW self-energy ionic gradients
• Unmasking the Origin of Kinks in the Photoemission Spectra of Cuprate Superconductors

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• Variational first-principles approach to self-trapped polarons
• Electron-phonon coupling in correlated materials: insights from the Hubbard-Holstein model
• First-principles predictions of carrier mobility with record accuracy using GW perturbation theory