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Teaching Materials

• 10.0 Ranking Grossman: Computational Nanoscience, Lecture ...

  Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing

  Type	Teaching Materials
  Contributor(s)	Jeffrey Grossman, Elif Ertekin
  Date	13 Feb. 2008
  Avg. Rating	5.0 out of 5 stars  (1)
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  In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and non-derivative methods are discussed, as well as the importance of the starting guess and how to find or generate good initial structures. We also briefly ...

• 0.0 Ranking Grossman: Computational Nanoscience, Lecture ...

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

  Type	Teaching Materials
  Contributor(s)	Jeffrey Grossman, Elif Ertekin
  Date	05 May. 2008
  Avg. Rating	0.0 out of 5 stars  (0)
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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 ...