Computational protocol to evaluate electron-phonon interactions within density matrix perturbation theory

TL;DR

This paper introduces a computational protocol based on density matrix perturbation theory to efficiently evaluate non-adiabatic, frequency-dependent electron-phonon interactions in molecules and solids, including complex systems with hybrid functionals and spin polarization.

Contribution

The authors develop a novel, efficient method to compute electron-phonon self-energies that incorporates dynamical and non-adiabatic effects with minimal computational cost.

Findings

Applicable to molecules and solids, including defective systems

Enables use of hybrid functionals and spin-polarized calculations

Negligible additional computational overhead

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.