Tags: density functional theory

Teaching Materials (1-6 of 6)

  1. Ionization Potential of Small Molecules Using DFT

    27 Aug 2018 | | Contributor(s):: Alejandro Strachan

    Use DFT simulations to explore the ionization potential (energy required to remove an electron) in atoms and small molecules. Disclaimer: While very powerful, DFT makes well known approximations and the results obtained in this module are approximate. 

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

    21 Feb 2015 | | 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 compute energy as a function of bond distance and extract the equilibrium bond distance and bond...

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

    21 Feb 2015 | | 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 tutorial shows how to predict the relaxed bond distance in O2 (i.e. minimum energy structure) both for...

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

    21 Feb 2015 | | 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 how to compute energy for the spin 1 (triplet) and spin 0 (singlet) states and analyze the exchange...

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

    21 Mar 2008 | | 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 mapping from a wavefunction to a density-based description of atomic systems is provided, and the necessary...

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

    21 Mar 2008 | | 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 discuss as well the strengths and weaknesses of the LDA and present some examples of its use. Finally, a...