Combined first-principles calculations of electron-electron and electron-phonon self-energies in condensed systems

Abstract

We present a method to efficiently combine the computation of electron-electron and electron-phonon self-energies, which enables the evaluation of electron-phonon coupling at the $G_0{W}_0$ level of theory for systems with hundreds of atoms. In addition, our approach, which is a generalization of a method recently proposed for molecules [J. Chem. Theory Comput. 2018, 14, 6269-6275], enables the inclusion of non-adiabatic and temperature effects at no additional computational cost. We present results for diamond and defects in diamond and discuss the importance of numerically accurate $G_0{W}_0$ band structures to obtain robust predictions of zero point renormalization (ZPR) of band gaps, and of the inclusion of non-adiabatic effect to accurately compute the ZPR of defect states in the band gap.

References in corpus (9)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Efficient and accurate calculation of exact exchange and RPA correlation energies in the Adiabatic-Connection Fluctuation-Dissipation theory
• 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${}_3$
• The temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation
• Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap
• Comparing electron-phonon coupling strength in diamond, silicon and silicon carbide: First-principles study
• Unmasking the Origin of Kinks in the Photoemission Spectra of Cuprate Superconductors
• Quantum vibronic effects on the electronic properties of solid and molecular carbon
• Improving the efficiency of $G_0{W}_0$ calculations with approximate spectral decompositions of dielectric matrices