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The predictive modeling of lattice thermal conductivity is of fundamentalimportance for the understanding and design of materials for a wide range ofapplications. Two major approaches, namely molecular dynamics (MD) simulationsand calculations solving approximately the Boltzmann transport equation (BTE),have been developed to compute the lattice thermal conductivity. We present adetailed direct comparison of these two approaches, using as prototypical casesMgO and PbTe. The comparison, carried out using empirical potentials, takesinto account the effects of fourth order phonon scattering,temperature-dependent phonon frequencies (phonon renormalization), andinvestigates the effects of quantum vs. classical statistics. We clarify thatequipartition, as opposed to Maxwell Boltzmann, govern the statistics ofphonons in MD simulations. We find that lattice thermal conductivity valuesfrom MD and BTE show an apparent, satisfactory agreement; however such anagreement is the result of error cancellations. We also show that the primaryeffect of statistics on thermal conductivity is via the scattering ratedependence on phonon populations.

Computational prediction of lattice thermal conductivity -- a comparison of molecular dynamics and Boltzmann transport approaches