Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW
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| Format: | Preprint |
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2023
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| _version_ | 1866912034369568768 |
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| author | Li, Zhenglu Antonius, Gabriel Chan, Yang-Hao Louie, Steven G. |
| author_facet | Li, Zhenglu Antonius, Gabriel Chan, Yang-Hao Louie, Steven G. |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2306_12075 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW Li, Zhenglu Antonius, Gabriel Chan, Yang-Hao Louie, Steven G. Materials Science 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. |
| title | Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW |
| topic | Materials Science |
| url | https://arxiv.org/abs/2306.12075 |