Tags: DFT

All Categories (1-20 of 60)

  1. Avishai Barnoy

    http://nanohub.org/members/161821

  2. 2016 IMECE Tutorials on Phonon Transport Modeling

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

    Advances in theoretical methodologies and computational power in the last fifteen years have enabled the prediction of phonon properties with high resolution and fidelity. Notably, the use of...

    http://nanohub.org/resources/25465

  3. 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.

    http://nanohub.org/resources/25504

  4. 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...

    http://nanohub.org/resources/25379

  5. OQMD: The Open Quantum Materials Database

    Collections | 03 Nov 2016 | Posted by Tanya Faltens

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

  6. GGA-PBE Prediction of TiC Bulk Modulus

    Collections | 31 Oct 2016 | Posted by David M Guzman

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

  7. Si band structure sequence

    Collections | 30 Oct 2016 | Posted by Tanya Faltens

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

  8. Marius Stan

    http://nanohub.org/members/156713

  9. 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...

    http://nanohub.org/resources/25114

  10. 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...

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

  11. 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

  12. 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

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

    Closed | Responses: 0

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

  14. Multiscale Modeling of Graphene-Metal Contacts

    01 Feb 2016 | Online Presentations | Contributor(s): T. Cusati, Gianluca Fiori, A. Fortunelli, Giuseppe Iannaccone

    IWCE 2015 presentation. The quality of contacts between metals and two- dimensional materials is a critical aspect for the performance of transistors based on two-dimensional materials. In this...

    http://nanohub.org/resources/22918

  15. Atomistic Modeling: Past, Present, and Future, MGI, ICME, etc.

    03 Nov 2015 | Online Presentations | Contributor(s): Paul Saxe

    I will present a perspective on atomistic modeling — tools using quantum methods such as DFT, as well as molecular dynamics and Monte Carlo methods based on forcefields — over the past...

    http://nanohub.org/resources/23041

  16. Density Functional Tight Binding (DFTB) Modeling in the Context of Ultra-Thin Silicon-on-Insulator MOSFETs

    10 Oct 2015 | Online Presentations | Contributor(s): Stanislav Markov

    IWCE 2015 presentation. We investigate the applicability of density functional tight binding (DFTB) theory [1][2], coupled to non-equilibrium Green functions (NEGF), for atomistic simulations of...

    http://nanohub.org/resources/22908

  17. 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

    http://nanohub.org/resources/dftmatprop

  18. Katarina Danilo Batalovic

    http://nanohub.org/members/121037

  19. 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...

    http://nanohub.org/resources/22061

  20. 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...

    http://nanohub.org/resources/22063