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

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.

Automated summary

We propose a computational protocol based on density matrix perturbation theory to calculate non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach allows for the evaluation of electron-phonon interaction using hybrid functionals in spin-polarized systems, with negligible computational overhead for including dynamical and non-adiabatic terms in the self-energies calculation. We present results for molecules, pristine solids, and defective solids.