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

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Abstract

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.

Cite this work

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," http://nanohub.org/resources/4510.

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Tags

  1. computational science/engineering
  2. band structure
  3. density function theory