Comparison of Simulation Approaches for Thermal Transport Properties

First principles and atomistic simulations play a significant role in the study of phonon properties of materials. There are several important questions regarding these simulations, such as how equilibrium and non-equilibrium molecular dynamics (MD) approaches compare with density functional theory (DFT)-based anharmonic phonon interaction approaches, what are the phonon transport properties in mixed-dimensional systems, and how machine learning can be used to determine phonon properties such as vibrational spectra. In this talk, we will discuss comparisons of MD and DFT-based approaches for thermal conductivity simulations, different MD approaches for thermal conductivity prediction of mixed-dimensional and complex nanostructured systems, and discuss machine learning prediction of vibrational spectra.