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Overview of Computational Nanoscience: a UC Berkeley Course

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

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Contributor(s) Jeffrey Grossman, Elif Ertekin
University of California, Berkeley
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.

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  • Grossman, Jeffrey; Ertekin, Elif (2008), "Computational Nanoscience, Lecture 19: Band Structure and Some In-Class Simulation: DFT for Solids", http://www.nanohub.org/resources/4510/, accessed on 2008-05-12 07:31:52.

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Date posted 05 May. 2008
Type Teaching Materials
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  • 9.1 Ranking Courses Overview of Computational Nanoscience: a UC Berkeley Course

    Overview of Computational Nanoscience: a UC Berkeley Course

    Type Courses
    Contributor(s) Jeffrey Grossman, Elif Ertekin
    Date 01 Feb, 2008
    Avg. Rating 5.0 out of 5 stars  (2)
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    This course will provide students with the fundamentals of computational problem-solving techniques that are used to understand and predict properties of nanoscale systems. Emphasis will be placed on how to use simulations effectively, intelligently, and cohesively to predict properties that occur …