Tags: DFT

All Categories (1-20 of 65)

  1. Using DFT to Predict the Equilibrium Lattice Parameter and Bulk Modulus of Crystalline Materials

    23 Aug 2017 | Teaching Materials | Contributor(s): André Schleife, Materials Science and Engineering at Illinois

    This activity guides users through the use of DFT calculations with Quantum ESPRESSO in nanoHUB to calculate the total energy of a crystal structure.  By varying the volume of the structure,...

    http://nanohub.org/resources/27109

  2. Using DFT to Simulate the Band Structure and Density of States of Crystalline Materials

    23 Aug 2017 | Teaching Materials | Contributor(s): André Schleife, Materials Science and Engineering at Illinois

    In this activity, DFT is used to simulate the band structure and density of states of several crystalline semiconductors.  Users are instructed in how to use the Bilbao Crystallographic...

    http://nanohub.org/resources/27111

  3. Computer Modeling Module: Chemical Reaction Simulation using SIESTA

    23 Aug 2017 | Teaching Materials | Contributor(s): Lan Li

    This activity guides students through a module using the SIESTA DFT tool that is housed within the MIT Atomic Scale Modeling Toolkit on nanoHUB. Instructional videos, background reading, reminders...

    http://nanohub.org/resources/27120

  4. Dedy Farhamsa

    http://nanohub.org/members/170299

  5. Avishai Barnoy

    http://nanohub.org/members/161821

  6. 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

  7. 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

  8. 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

  9. OQMD: The Open Quantum Materials Database

    Collections | 03 Nov 2016 | Posted by Tanya Faltens

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

  10. 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

  11. Si band structure sequence

    Collections | 30 Oct 2016 | Posted by Tanya Faltens

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

  12. Marius Stan

    http://nanohub.org/members/156713

  13. 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

  14. 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

  15. 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

  16. 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

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

    Closed | Responses: 0

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

  18. 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

  19. 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

  20. 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