Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation

Abstract

The coupling between electrons and phonons in solids plays a central role in describing many phenomena, including superconductivity and thermoelecric transport. Calculations of this coupling are exceedingly demanding as they necessitate integrations over both the electron and phonon momenta, both of which span the Brillouin zone of the crystal, independently. We present here an ab initio method for efficiently calculating electron-phonon mediated transport properties by dramatically accelerating the computation of the double integrals with a dual interpolation technique that combines maximally localized Wannier functions with symmetry-adapted plane waves. The performance gain in relation to the current state-of-the-art Wannier-Fourier interpolation is approximately 2n_s \times M, where n_s is the number of crystal symmetry operations and M, a number in the range 5 - 60, governs the expansion in star functions. We demonstrate with several examples how our method performs some ab initio calculations involving electron-phonon interactions.

arXiv comment9 pages, 5 figures

References in corpus (16)

• 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
• BoltzTraP. A code for calculating band-structure dependent quantities
• Maximally-localized generalized Wannier functions for composite energy bands
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Electron-phonon interactions from first principles
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
• Fröhlich electron-phonon vertex from first principles
• Velocity Renormalization and Carrier Lifetime in Graphene from Electron-Phonon Interaction
• Phonon-assisted optical absorption in silicon from first principles
• {\it Ab--initio} finite temperature excitons
• Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: Polar-optical coupling in GaAs
• First-Principles Simulation of Electron Mean-Free-Path Spectra and Thermoelectric Properties in Silicon
• Verification of first-principles codes: comparison of total energies, phonon frequencies, electron-phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo
• Two-gap superconductivity in heavily n-doped graphene: ab initio Migdal-Eliashberg theory
• Thermoelectric transport properties of silicon: Towards an ab initio approach

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• Grid-Free Evaluation of Phonon-Limited Electronic Relaxation Times and Transport Properties