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Tags: Electronic Structure theory

Resources (1-3 of 3)

  1. 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

  2. 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

  3. Electronic Structure Theory of Dilute Impurity Alloys: GaBiP and GaBiAs

    18 Jan 2013 | Online Presentations | Contributor(s): M. Usman

    We report an atomistic model established for electronic structure calculations of GaBiAs (0 < Bi < 12%) alloys based on empirical tight binding parameters. Alloy supercells consisting of 1000 and...

    http://nanohub.org/resources/12371

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