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Tags: Electronic Structure Calculations

Resources (1-6 of 6)

  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. Why quantum dot simulation domain must contain multi-million atoms?

    11 Jan 2013 | Online Presentations | Contributor(s): Muhammad Usman

    The InGaAs quantum dots obtained from the self-assembly growth process are heavily strained. The long-range strain and piezoelectric fields significantly modifies the electronic structure of the...

    http://nanohub.org/resources/16192

  5. NEMO5 Tutorial 4B: Device Modeling - Metals

    18 Jul 2012 | Online Presentations | Contributor(s): Ganesh Krishna Hegde

    Describes some of the modifications made to NEMO5 to include Nth nearest neighbor interactions so that metal electronic structure and transport can be studied. Also includes instructions on how to...

    http://nanohub.org/resources/14720

  6. Berkeley XAS

    13 Jun 2011 | Tools | Contributor(s): Benjamin Han, Andrew Taber, Keith Gilmore, David Prendergast

    Calculate core level x-ray absorption spectra for molecules and crystals

    http://nanohub.org/resources/xas

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