Tags: DFT

All Categories (1-20 of 56)

  1. Avishai Barnoy

    https://nanohub.org/members/161821

  2. Fundamentals of Phonon Transport Modeling L4: Anharmonic Lattice dynamics, First Principles

    04 Jan 2017 | Presentation Materials | Contributor(s): Alan McGaughey, Xiulin Ruan

    Part of the 2016 IMECE Tutorial: Fundamentals of Phonon Transport Modeling: Formulation, Implementation, and Applications.

    https://nanohub.org/resources/25504

  3. Machine learned approximations to Density Functional Theory Hamiltonians - Towards High-Throughput Screening of Electronic Structure and Transport in Materials

    13 Dec 2016 | Online Presentations | Contributor(s): Ganesh Krishna Hegde

    We present results from our recent work on direct machine learning of DFT Hamiltonians. We show that approximating DFT Hamiltonians accurately by direct learning is feasible and compare them to...

    https://nanohub.org/resources/25379

  4. OQMD: The Open Quantum Materials Database

    Collections | 03 Nov 2016 | Posted by Tanya Faltens

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

  5. 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

  6. Si band structure sequence

    Collections | 30 Oct 2016 | Posted by Tanya Faltens

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

  7. Marius Stan

    https://nanohub.org/members/156713

  8. 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

  9. 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

  10. 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

  11. 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

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

    Closed | Responses: 0

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

  13. 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

  14. Katarina Danilo Batalovic

    https://nanohub.org/members/121037

  15. 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

  16. 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

  17. 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

  18. 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

  19. 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

  20. DFT on Wikipedia

    Collections | 16 Jul 2014 | Posted by Tanya Faltens

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