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:

• Jeffrey C Grossman, Elif Ertekin (2008), "Computational Nanoscience, Lecture 19: Band Structure and Some In-Class Simulation: DFT for Solids," https://nanohub.org/resources/4510.

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1. band structure
2. computational science/engineering
3. density functional theory (DFT)