Tags: DFT

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  1. 2010 NCN@Purdue Summer School: Electronics from the Bottom Up

    18 Jan 2011 | Workshops

    Electronics from the Bottom Up seeks to bring a new perspective to electronic devices – one that is designed to help realize the opportunities that nanotechnology presents.


  2. Permission denied message when running single oxygen atom

    Closed | Responses: 0

    I'm attempting to run the single oxygen atom from HW 1.3 in the Atoms to Materials course.  There appears to be a file permission problem when copying a file.   



  3. What is the suitable tool for calculating the HOMO/LUMO of specific molecular?

    Closed | Responses: 0


  4. Additional Tutorials on Selected Topics in Nanotechnology

    29 Mar 2011 | Workshops | Contributor(s): Gerhard Klimeck, Umesh V. Waghmare, Timothy S Fisher, N. S. Vidhyadhiraja

    Select tutorials in nanotechnology, a part of the 2010 NCN@Purdue Summer School: Electronics from the Bottom Up.


  5. Ali Nematollahi


  6. anupam ghosh

    M.Sc. Physics (2007), 1 year experience in neuroscience (2008-09), 1.5 yrs experience in synthesis and characterization of Nickel nano-wires (2010-11), 1 year experience in simulation of...


  7. Berkeley GW

    31 Jan 2011 | Tools | Contributor(s): Alexander S McLeod, Peter Doak, Sahar Sharifzadeh, Jeffrey B. Neaton

    This is an educational tool that illustrates the calculation of the electronic structure of materials using many-body perturbation theory within the GW approximation


  8. Christopher J O'Brien


  9. 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...


  10. 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...


  11. DFT calculations with Quantum ESPRESSO

    15 Jul 2010 | Tools | Contributor(s): Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley

    DFT calculations of molecules and solids


  12. DFT Material Properties Simulator

    10 Aug 2015 | Tools | Contributor(s): Gustavo Javier, Usama Kamran, David M Guzman, Alejandro Strachan

    Compute electronic and mechanical properties of materials from DFT calculations with 1-Click


  13. DFT on Wikipedia

    Collections | 16 Jul 2014 | Posted by Tanya Faltens


  14. ECE 595E Lecture 24: Electronic Bandstructure Simulation Tools

    19 Mar 2013 | Online Presentations | Contributor(s): Peter Bermel

    Outline: Electronic bandstructure lab Basic Principles Input Interface Exemplary Outputs Density functional theory (DFT) DFT in Quantum ESPRESSO


  15. Goranka Bilalbegovic


  16. IMA 2013 UQ: DFT-based Thermal Properties: Three Levels of Error Management

    02 Apr 2014 | Online Presentations | Contributor(s): Kurt Lejaeghere

    It is often computationally expensive to predict finite-temperature properties of a crystal from density-functional theory (DFT). The temperature-dependent thermal expansion coefficient α, for...


  17. 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.


  18. 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...


  19. Jacek Piechota

    This story will be completed later on


  20. Joshua Obodo