
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

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

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

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

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

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

DFT Material Properties Simulator
10 Aug 2015  Tools  Contributor(s): Gustavo Javier, Usama Kamran, David M Guzman, Alejandro Strachan, Peilin Liao
Compute electronic and mechanical properties of materials from DFT calculations with 1Click
http://nanohub.org/resources/dftmatprop

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

Optical Absorption in B13 Cluster: A Timedependent Density Functional Approach
19 Feb 2013  Papers  Contributor(s): Ravindra L Shinde, Meenakshi Tayade
The linear optical absorption spectra of three isomers of planar boron cluster B13 are calculated using time dependent spinpolarized density functional approach. The geometries of these cluster...
http://nanohub.org/resources/16903