Theory and Simulation Methods for Electronic and Phononic Transport in Thermoelectric Materials [electronic resource] / by Neophytos Neophytou.

Introduction -- Electronic bandstructure methods -- Phonon spectrum methods -- Electronic and phononic transport methods for complex materials -- Electronic and phononic transport methods for nanostructured materials -- Machine learning techniques and materials screening (tentative) -- Summary and concluding remarks.

This book introduces readers to state-of-the-art theoretical and simulation techniques for determining transport in complex band structure materials and nanostructured-geometry materials, linking the techniques developed by the electronic transport community to the materials science community. Starting from the semi-classical Boltzmann Transport Equation method for complex band structure materials, then moving on to Monte Carlo and fully quantum mechanical models for nanostructured materials, the book addresses the theory and computational complexities of each method, as well as their advantages and capabilities. Presented in language that is accessible to junior computational scientists, while including enough detail and depth with regards to numerical implementation to tackle modern research problems, it offers a valuable resource for computational scientists and postgraduate researchers whose work involves the theory and simulation of electro-thermal transport in advanced materials.