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arXiv · 2106.10373

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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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 $G_0W_0$ 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 $G_0W_0$ 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.

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Han Yang, Marco Govoni, Arpan Kundu, Giulia Galli. 2021-06-18. Combined first-principles calculations of electron-electron and electron-phonon self-energies in condensed systems. https://doi.org/10.1021/acs.jctc.1c00605

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