Tags: DFT

All Categories (1-20 of 53)

  1. OQMD: The Open Quantum Materials Database

    Collections | 03 Nov 2016 | Posted by Tanya Faltens

    https://nanohub.org/groups/materials/collections/materials-science-reference-data

  2. GGA-PBE Prediction of TiC Bulk Modulus

    Collections | 31 Oct 2016 | Posted by David M Guzman

    https://nanohub.org/groups/materials/collections/saved-materials-science-runs

  3. Si band structure sequence

    Collections | 30 Oct 2016 | Posted by Tanya Faltens

    https://nanohub.org/groups/materials/collections/saved-materials-science-runs

  4. Marius Stan

    https://nanohub.org/members/156713

  5. NEMO5 and 2D Materials: Tuning Bandstructures, Wave Functions and Electrostatic Screening

    19 Oct 2016 | Online Presentations | Contributor(s): Tillmann Christoph Kubis

    In this talk, I will briefly discuss the MLWF approach and compare it to DFT and atomistic tight binding. Initial results using the MLWF approach for 2D material based devices will be discussed...

    https://nanohub.org/resources/25114

  6. 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

  7. 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

  8. 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

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

    Closed | Responses: 0

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

  10. 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

    https://nanohub.org/resources/dftmatprop

  11. Katarina Danilo Batalovic

    https://nanohub.org/members/121037

  12. 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

  13. 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

  14. 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

  15. 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

  16. 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

  17. DFT on Wikipedia

    Collections | 16 Jul 2014 | Posted by Tanya Faltens

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

  18. Life Beyond DFT

    Collections | 16 Jul 2014 | Posted by Tanya Faltens

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

  19. 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

  20. Marco Marín Suárez

    https://nanohub.org/members/98339