The course will cover first-principles computational methods to study electronic structure, lattice vibrations, optical properties, and charge and heat transport in materials. Topics include: Theory and practice of Density Functional Theory (DFT) and the total-energy pseudopotential method. DFT calculations of total energy, structure, defects, charge density, bandstructures, density of states, ferroelectricity and magnetism. Lattice vibrations using the finite-difference supercell and Density Functional Perturbation Theory (DFPT) methods. Electron-electron interactions, screening, and the GW method. GW bandstructure calculations. Optical properties, excitons, and the GW-Bethe Salpeter equation method. Ab initio Boltzmann transport equation (BTE) for electrons and phonons. Computations of heat and charge transport within the BTE framework. If time permits, selected advanced topics will be covered, including methods to treat vander Waals bonds, spin-orbit coupling, correlated materials, and quantum dynamics. Several laboratories will give students direct experience with running first-principles calculations. Not offered 2024-25.