Phonon-mediated relaxation in nanomaterials using Boltzmann transport equation by combining density functional theory based non-adiabatic molecular dynamics with many-body perturbation theory.

Boltzmann transport equation (BE) is a potent approach to dynamics of a photoexcited (nano)material. BE collision integrals for different relaxation channels can be systematically computed using the Kadanoff-Baym-Keldysh formalism (also called NEGF)…

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