Computational Nanoscience, Lecture 19: Band Structure and Some In-Class Simulation: DFT for Solids
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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.