Tags: DFT

All Categories (1-20 of 48)

  1. Jun 26 2016

    nanoHUB Materials Simulation Workshop

    U236·SUNDAY WORKSHOP: Enhancing Student Learning of Atomic Structure and Properties with nanoHUB Simulation Tools - Constructing Concepts from the Bottom...

    https://nanohub.org/events/details/1472

  2. 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.

    https://nanohub.org/resources/24476

  3. 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...

    https://nanohub.org/resources/24474

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

    Closed | Responses: 0

    https://nanohub.org/answers/question/1753

  5. DFT Material Properties Simulator

    21 Jul 2015 | Tools | Contributor(s): Usama Kamran, David M Guzman, Alejandro Strachan

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

    https://nanohub.org/resources/dftmatprop

  6. Katarina Danilo Batalovic

    https://nanohub.org/members/121037

  7. MSE 498 Lesson 6: DFT

    17 Mar 2015 | Online Presentations | Contributor(s): Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...

    https://nanohub.org/resources/22061

  8. MSE 498 Lesson 7: DFT

    17 Mar 2015 | Online Presentations | Contributor(s): Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...

    https://nanohub.org/resources/22063

  9. MSE 498 Lesson 8: DFT

    17 Mar 2015 | Online Presentations | Contributor(s): Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...

    https://nanohub.org/resources/22065

  10. MSE 498 Lesson 9: DFT

    17 Mar 2015 | Online Presentations | Contributor(s): Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...

    https://nanohub.org/resources/22067

  11. 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.   

    I...

    https://nanohub.org/answers/question/1405

  12. DFT on Wikipedia

    Collections | 16 Jul 2014 | Posted by Tanya Faltens

    https://nanohub.org/groups/icmed/collections/dft

  13. Life Beyond DFT

    Collections | 16 Jul 2014 | Posted by Tanya Faltens

    https://nanohub.org/groups/icmed/collections/dft

  14. 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...

    https://nanohub.org/resources/20311

  15. Marco Marín Suárez

    https://nanohub.org/members/98339

  16. Majid Mortazavi

    https://nanohub.org/members/89172

  17. Salman Arham

    https://nanohub.org/members/84904

  18. 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...

    https://nanohub.org/members/81944

  19. Joshua Obodo

    https://nanohub.org/members/79273

  20. 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

    https://nanohub.org/resources/17307