Tags: density functional theory

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  1. High Throughput DFT Calculation Resources

    20 Oct 2017 | Tools | Contributor(s): Austin Jacob Zadoks, Karthik Guda Vishnu, Sam Reeve, David M Guzman, Alejandro Strachan

    Python functions / libraries / other resources useful for running High Throughput (query-based) DFT calculations on nanoHUB

    http://nanohub.org/resources/htdft

  2. Sumudu Tennakoon

    http://nanohub.org/members/172279

  3. Introduction to Computational Modeling - Input Parameters for SIESTA Simulation

    16 Jun 2016 | Online Presentations | Contributor(s): Lan Li

    This instructional video is part 2 in a two part series.  It  explains how to set up input parameters for the SIESTA simulation tool.

    http://nanohub.org/resources/24476

  4. Introduction to Computational Modeling - Schrödinger Equation, Density Functional Theory (DFT), Kohn-Sham Method, DFT Code SIESTA

    16 Jun 2016 | Online Presentations | Contributor(s): Lan Li

    This instructional video is part 1 in a two part series.  It provides an introduction to computational modeling, including motivation for studying this topic.  The Schrödinger...

    http://nanohub.org/resources/24474

  5. Molecular Exploration Tool

    10 Dec 2015 | Tools | Contributor(s): Xueying Wang, nicolas onofrio, Alejandro Strachan, David M Guzman

    The tool can display the molecule structures and run Lammps simulations.

    http://nanohub.org/resources/molexpl

  6. Robert Warren McKinney

    http://nanohub.org/members/126777

  7. Reproducing DFT calculations of Al2O3/GaAs interface structure and Fermi level pinning

    18 Mar 2015 | Presentation Materials | Contributor(s): Alejandro Strachan

    The goal of this resource is to demonstrate how to reproduce the results of the following research paper using the nanoMATERIALS SeqQuest DFT simulation tool on nanoHUB.  In...

    http://nanohub.org/resources/21646

  8. 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

  9. 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

  10. 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

  11. Lecture 3: The Wigner Monte Carlo Method for Density Functional Theory

    18 Nov 2014 | Online Presentations | Contributor(s): Jean Michel D Sellier

    In this lecture, Dr. Sellier discusses the Wigner Monte Carlo method in the framework of density functional theory (DFT).

    http://nanohub.org/resources/21700

  12. André Schleife

    Ph.D.: 2010, Friedrich-Schiller-University, Jena, Germany;Postdoc: 2011-2013, Lawrence Livermore National Lab;since 2013, Blue Waters Assistant Professor, MatSE@UIUC

    http://nanohub.org/members/101180

  13. DrMohan L Verma

    I want to learn ner tools for material characterization. Specially theoretical tools related to computational nanoscience. Solid state battery and other electrochemical device based materials are...

    http://nanohub.org/members/95448

  14. Kapil Adhikari

    http://nanohub.org/members/91449

  15. Bryan M. Wong

    Prof. Bryan M. Wong is an assistant professor in the Department of Chemical & Environmental Engineering and Materials Science & Engineering Program at UC Riverside. He is listed in the Reviews in...

    http://nanohub.org/members/83576

  16. Badel Hyder

    http://nanohub.org/members/80130

  17. Energies and Lifetimes with Complex-Scaling

    25 Oct 2012 | Tools | Contributor(s): Daniel Lee Whitenack, Adam Wasserman

    Calculate the resonance energies and lifetimes of a user-defined potential with a uniform complex-scaling transformation.

    http://nanohub.org/resources/cscale

  18. Hemanadhan Myneni

    http://nanohub.org/members/69465

  19. Computational Investigation of Point Defect Formation and Migration in Nuclear Fuels

    08 Mar 2012 | Online Presentations | Contributor(s): Susan Sinnott

    The stabilities of selected fission products are investigated as a function of stoichiometry in uranium oxide. The approach is density functional theory (DFT) that is used to calculate the...

    http://nanohub.org/resources/13094

  20. Density Functional Theory: A great physics success story

    01 Mar 2012 | Online Presentations | Contributor(s): Kieron Burke

    Density functional theory began with the work of Thomas and Fermi, at about the same time as Schroedinger wrote his famous equation. I will explain in general terms what density functional...

    http://nanohub.org/resources/13253