Authors
Yang, Han; Govoni, Marco; Kundu, Arpan; Galli, Giulia
Abstract
We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electronphonon self-energies for molecules and solids. Our approach enables the evaluation of electronphonon interaction using hybrid functionals, for spin-polarized systems, and the computational overhead to include dynamical and non-adiabatic terms in the evaluation of electronphonon self-energies is negligible. We discuss results for molecules, as well as pristine and defective solids.