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

Li, Zhenglu; Antonius, Gabriel; Chan, Yang-Hao; Louie, Steven G.

doi:10.1016/j.cpc.2023.109003

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

DOI:https://doi.org/10.1016/j.cpc.2023.109003· OSTI ID:2350926

^[1]; Antonius, Gabriel ^[2]; Chan, Yang-Hao ^[3]; ^[2]

University of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). Materials Sciences Division; University of Southern California, Los Angeles, CA (United States)
University of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). Materials Sciences Division
University of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). Materials Sciences Division; National Center of Theoretical Sciences, Taipei (Taiwan)

Here 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.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 2350926

Journal Information:: Computer Physics Communications, Journal Name: Computer Physics Communications Vol. 295; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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