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Understanding heat transport in semiconductors and insulators is offundamental importance because of its technological impact in electronics andrenewable energy harvesting and conversion. Anharmonic Lattice Dynamicsprovides a powerful framework for the description of heat transport at thenanoscale. One of the advantages of this method is that it naturally includesquantum effects due to atoms vibrations, which are needed to compute thethermal properties of semiconductors widely used in nanotechnology, likesilicon and carbon, even at room temperature. While the heat transport picturesubstantially differs between amorphous and crystalline semiconductors from amicroscopic standpoint, a unified approach to simulate both crystals andglasses has been devised. Here we introduce a unified workflow, whichimplements both the Boltzmann Transport equation (BTE) and the Quasi HarmonicGreen-Kubo (QHGK) methods. We discuss how the theory can be optimized toexploit modern parallel architectures, and how it is implemented in $\kappaALDo$: a versatile and scalable open-source software to compute phonontransport in solids. This approach is applied to crystalline and partiallydisordered silicon-based systems, including bulk silicon and clathrates, and onsilicon-germanium alloy clathrates with largely reduced thermal conductivity.

Efficient Anharmonic Lattice Dynamics Calculations of Thermal Transport in Crystalline and Disordered Solids