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Electronic and phononic transport computational methods, and how to use them at the nanoscale

Electronic transport simulations involve i) the description of the intrinsic properties of electrons in the specific material of interest, and ii) then the description of the transport of those electrons. Transport simulation methods have evolved from classical, to semiclassical, to fully quantum mechanical, primarily following the technology scaling needs of the electronics industry. Along with those, new understanding on how electronic transport involves the particle vs. wave nature of electrons and diffusive vs. ballistic flow emerged.

In this talk I will describe how one uses such techniques and phenomena towards the design of new generation advanced thermoelectric materials. These are highly nanostructured, disordered materials, with complex electronic structures, which requires not only advanced transport techniques, but also advanced techniques to describe the intrinsic material electronic properties.