Converting waste heat into electricity is an attractive, but still inefficient direction in the search for economically viable sources of renewable energy. Advances in synthesis and characterization techniques have led to the creation of materials with very low lattice thermal conductivity, which is a prerequisite for high thermoelectric efficiency. It is now highly desirable to develop accurate theoretical and computational approaches that would enable us to understand and predict thermal transport properties of materials, and identify promising candidates for thermoelectric applications. In this talk, I will review commonly used approaches to calculate lattice thermal conductivity [1], and give examples of their applications. I will highlight recent methodological developments that have enabled accurate predictions of the thermal conductivity of simple bulk materials, and I will discuss the challenges that lie ahead in order to tackle more complex materials [1]. [1] Y. He, I. Savic, D. Donadio and G. Galli, Phys. Chem. Chem. Phys 14, 16209 (2012).
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