
Machine learned approximations to Density Functional Theory Hamiltonians  Towards HighThroughput 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

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

Introduction to Computational Modeling  Schrödinger Equation, Density Functional Theory (DFT), KohnSham 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

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

Multiscale Modeling of GrapheneMetal 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 twodimensional materials. In this...
http://nanohub.org/resources/22918

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

Density Functional Tight Binding (DFTB) Modeling in the Context of UltraThin SilicononInsulator 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 nonequilibrium Green functions (NEGF), for atomistic simulations of...
http://nanohub.org/resources/22908

MSE 498 Lesson 6: DFT
17 Mar 2015  Online Presentations  Contributor(s): Andrew Ferguson
This new course will give students handson experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...
http://nanohub.org/resources/22061

MSE 498 Lesson 7: DFT
17 Mar 2015  Online Presentations  Contributor(s): Andrew Ferguson
This new course will give students handson experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...
http://nanohub.org/resources/22063

MSE 498 Lesson 8: DFT
17 Mar 2015  Online Presentations  Contributor(s): Andrew Ferguson
This new course will give students handson experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...
http://nanohub.org/resources/22065

MSE 498 Lesson 9: DFT
17 Mar 2015  Online Presentations  Contributor(s): Andrew Ferguson
This new course will give students handson experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...
http://nanohub.org/resources/22067

IMA 2013 UQ: DFTbased Thermal Properties: Three Levels of Error Management
02 Apr 2014  Online Presentations  Contributor(s): Kurt Lejaeghere
It is often computationally expensive to predict finitetemperature properties of a crystal from densityfunctional theory (DFT). The temperaturedependent thermal expansion coefficient α, for...
http://nanohub.org/resources/20311

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
http://nanohub.org/resources/17307

[Illinois] CSE Seminar Series: Advances in Firstprinciples Computational Materials Science
20 Nov 2012  Online Presentations  Contributor(s): Elif Ertekin
Title: Advances in firstprinciples 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...
http://nanohub.org/resources/15919

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...
http://nanohub.org/resources/13094

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...
http://nanohub.org/resources/13253

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 manybody Schrodinger equation in Hartree Fock and...
http://nanohub.org/resources/11917

Tutorial 3b: Materials Simulation by FirstPrinciples 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 to...
http://nanohub.org/resources/9684

Tutorial 3a: Materials Simulation by FirstPrinciples Density Functional Theory I
14 Sep 2010  Online Presentations  Contributor(s): Umesh V. Waghmare
This lecture provides an introduction to firstprinciples density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and...
http://nanohub.org/resources/9683

Ripples and Warping of Graphene: A Theoretical Study
08 Jun 2010  Online Presentations  Contributor(s): Umesh V. Waghmare
We use firstprinciples density functional theory based analysis to understand formation of ripples in graphene and related 2D materials. For an infinite graphene, we show that ripples are linked...
http://nanohub.org/resources/9010