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

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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• Combining Electron-Phonon and Dynamical Mean-Field Theory Calculations of Correlated Materials: Transport in the Correlated Metal Sr${}_2$RuO${}_4$
• Quantum Vibronic Effects on the Excitation Energies of the Nitrogen-Vacancy Center in Diamond
• Quantum vibronic effects on the electronic properties of molecular crystals
• GPU-Accelerated Solution of the Bethe-Salpeter Equation for Large and Heterogeneous Systems