Computational Protocol to Evaluate Electron–Phonon Interactions Within Density Matrix Perturbation Theory

Yang, Han; Govoni, Marco; Kundu, Arpan; Galli, Giulia

doi:10.1021/acs.jctc.2c00579

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Computational Protocol to Evaluate Electron–Phonon Interactions Within Density Matrix Perturbation Theory

Yang, Han·Govoni, Marco·Kundu, Arpan·Galli, Giulia

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Abstract

We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron–phonon self-energies for molecules and solids. Our approach enables the evaluation of electron–phonon interaction using hybrid functionals, for spin-polarized systems, and the computational overhead to include dynamical and non-adiabatic terms in the evaluation of electron–phonon self-energies is negligible. We discuss results for molecules, as well as pristine and defective solids.

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Yang, Han, Govoni, Marco, Kundu, Arpan, Galli, Giulia. 2022-09-20. Computational Protocol to Evaluate Electron–Phonon Interactions Within Density Matrix Perturbation Theory. https://doi.org/10.1021/acs.jctc.2c00579

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