Computational Nanoscience, Lecture 19: Band Structure and Some In-Class Simulation: DFT for Solids
In this class we briefly review band structures and then spend most of our class on in-class simulations. Here we use the DFT for molecules and solids (Siesta) course toolkit. We cover a variety of solids, optimizing structures, testing k-point convergence, computing cohesive energies, and computing band structures and density of states.
Researchers should cite this work as follows: