Abstract: A thorough understanding of electronic structure and optical properties is essential to the discovery of new phenomena in many classes of materials. Quantities of interest could include the band structure, optical absorption, excitonic features, and much more. First principles calculations allow us to make such predictions even when established models fail and therefore help us develop new intuition. Preferably, we would like to use density functional theory (DFT) for such calculations, because the relative computational simplicity afforded by DFT allows us to...
