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Combined first-principles calculations of electron-electron and electron-phonon self-energies in condensed systems
Han Yang, Marco Govoni, Arpan Kundu, Giulia Galli
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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 G₀W₀ 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 G₀W₀ 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.
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