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Tags: density functional theory

Teaching Materials (1-5 of 5)

  1. OnlineSimulation tutorial and assignment: bonding curves in H2 and He2 molecules

    21 Feb 2015 | Teaching Materials | Contributor(s): Alejandro Strachan

    In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study bonding in two simple molecules: H2 and He2. The tutorial shows how to...

    http://nanohub.org/resources/21952

  2. OnlineSimulation tutorial and assignment: electronic structure and spin in O2 molecule

    21 Feb 2015 | Teaching Materials | Contributor(s): Alejandro Strachan

    In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study the electronic structure and bonding in the O2 molecular. The...

    http://nanohub.org/resources/21954

  3. OnlineSimulation tutorial and assignment: electronic structure and spin of the O atom

    21 Feb 2015 | Teaching Materials | Contributor(s): Alejandro Strachan

    In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study the electronic structure of the oxygen atom. The tutorial shows...

    http://nanohub.org/resources/21956

  4. Computational Nanoscience, Lecture 17: Tight-Binding, and Moving Towards Density Functional Theory

    21 Mar 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

    The purpose of this lecture is to illustrate the application of the Tight-Binding method to a simple system and then to introduce the concept of Density Functional Theory. The motivation to...

    http://nanohub.org/resources/4164

  5. Computational Nanoscience, Lecture 18: Density Functional Theory and some Solid Modeling

    21 Mar 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

    We continue our discussion of Density Functional Theory, and describe the most-often used approaches to describing the exchange-correlation in the system (LDA, GGA, and hybrid functionals). We...

    http://nanohub.org/resources/4166

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