Tags: DFT

Online Presentations (1-18 of 18)

  1. 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

  2. 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

  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. 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

  5. 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

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. [Illinois] CSE Seminar Series: Advances in First-principles Computational Materials Science

    20 Nov 2012 | Online Presentations | Contributor(s): Elif Ertekin

    Title: Advances in first-principles computational materials science Subtitle: Things we can calculate now, that we couldn't when I was in grad school. The capability to rationally design new...

    https://nanohub.org/resources/15919

  12. Computational Investigation of Point Defect Formation and Migration in Nuclear Fuels

    08 Mar 2012 | Online Presentations | Contributor(s): Susan Sinnott

    The stabilities of selected fission products are investigated as a function of stoichiometry in uranium oxide. The approach is density functional theory (DFT) that is used to calculate the...

    https://nanohub.org/resources/13094

  13. Density Functional Theory: A great physics success story

    01 Mar 2012 | Online Presentations | Contributor(s): Kieron Burke

    Density functional theory began with the work of Thomas and Fermi, at about the same time as Schroedinger wrote his famous equation. I will explain in general terms what density functional...

    https://nanohub.org/resources/13253

  14. Tutorial 1: Atomistic Material Science - ab initio simulations of materials

    03 Nov 2011 | Online Presentations | Contributor(s): Alejandro Strachan

    This lecture introduces first principles electronic structure calculations of materials properties. It describes the approximations made to the many-body Schrodinger equation in Hartree Fock and...

    https://nanohub.org/resources/11917

  15. Tutorial 3b: Materials Simulation by First-Principles Density Functional Theory II

    14 Sep 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare

    This lecture is part of the 2010 NCN@Purdue Summer School: Electronics from the Bottom Up. “Electronics from the Bottom Up” is an educational initiative designed to bring a new perspective...

    https://nanohub.org/resources/9684

  16. Tutorial 3a: Materials Simulation by First-Principles Density Functional Theory I

    14 Sep 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare

    This lecture provides an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and...

    https://nanohub.org/resources/9683

  17. Ripples and Warping of Graphene: A Theoretical Study

    08 Jun 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare

    We use first-principles density functional theory based analysis to understand formation of ripples in graphene and related 2-D materials. For an infinite graphene, we show that ripples are linked...

    https://nanohub.org/resources/9010

  18. MCW07 Exploring Trends in Conductance for Well-Defined Single Molecule Circuits

    04 Apr 2009 | Online Presentations | Contributor(s): Mark S Hybertsen

    In our recent research, we have been able to measure and characterize the impact of intrinsic molecular properties on the conductance of single molecule circuits formed with amine-gold linkages....

    https://nanohub.org/resources/3077