
2010 NCN@Purdue Summer School: Electronics from the Bottom Up
18 Jan 2011  Workshops
Electronics from the Bottom Up seeks to bring a new perspective to electronic devices – one that is designed to help realize the opportunities that nanotechnology presents.
http://nanohub.org/resources/8878

Additional Tutorials on Selected Topics in Nanotechnology
29 Mar 2011  Workshops  Contributor(s): Gerhard Klimeck, Umesh V. Waghmare, Timothy S Fisher, N. S. Vidhyadhiraja
Select tutorials in nanotechnology, a part of the
2010 NCN@Purdue Summer School: Electronics from the Bottom Up.
http://nanohub.org/resources/11041

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

Computational Nanoscience, Lecture 17: TightBinding, and Moving Towards Density Functional Theory
21 Mar 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
The purpose of this lecture is to illustrate the application of the TightBinding method to a simple system and then to introduce the concept of Density Functional Theory. The motivation to...
http://nanohub.org/resources/4164

Computational Nanoscience, Lecture 18: Density Functional Theory and some Solid Modeling
21 Mar 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
We continue our discussion of Density Functional Theory, and describe the mostoften used approaches to describing the exchangecorrelation in the system (LDA, GGA, and hybrid functionals). We...
http://nanohub.org/resources/4166

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

DFT calculations with Quantum ESPRESSO
07 Jul 2010  Tools  Contributor(s): Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley
DFT calculations of molecules and solids
http://nanohub.org/resources/dftqe

Energies and Lifetimes with ComplexScaling
02 Apr 2012  Tools  Contributor(s): Daniel Lee Whitenack, Adam Wasserman
Calculate the resonance energies and lifetimes of a userdefined potential with a uniform complexscaling transformation.
http://nanohub.org/resources/cscale

First Principles NonEquilibrium Green's Function Modeling of Vacum and Oxide Barrier Tunneling
01 Dec 2008  Papers  Contributor(s): Kirk H. Bevan
Vacuum and oxide barrier electron tunneling phenomena have been studied at length for several decades. Yet with electron device barrier widths now commonly measured in atomic units, complex...
http://nanohub.org/resources/5957

From density functional theory to defect level in silicon: Does the “band gap problem” matter?
01 Oct 2008  Online Presentations  Contributor(s): Peter A. Schultz
Modeling the electrical effects of radiation damage in semiconductor devices requires a
detailed description of the properties of point defects generated during and subsequent to
irradiation....
http://nanohub.org/resources/5495

Lecture 3: The Wigner Monte Carlo Method for Density Functional Theory
18 Nov 2014  Online Presentations  Contributor(s): Jean Michel D Sellier
In this lecture, Dr. Sellier discusses the Wigner Monte Carlo method in the framework of density functional theory (DFT).
http://nanohub.org/resources/21700

Matdcal
30 Jan 2008  Tools  Contributor(s): Kirk H. Bevan
Nonequilibrium Green's Function Density Functional Theory Simulator
http://nanohub.org/resources/Matdcal

MCW07 Exploring Trends in Conductance for WellDefined 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 aminegold linkages....
http://nanohub.org/resources/3077

MIT Atomic Scale Modeling Toolkit
15 Jan 2008  Tools  Contributor(s): daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley
Tools for Atomic Scale Modeling
http://nanohub.org/resources/ucb_compnano

Molecular Exploration Tool
01 Aug 2014  Tools  Contributor(s): Xueying Wang, nicolas onofrio, Alejandro Strachan, David M Guzman
The tool can display the molecule structures and run Lammps simulations.
http://nanohub.org/resources/molexpl

nanoMATERIALS SeqQuest DFT
04 Feb 2008  Tools  Contributor(s): Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan
DFT calculations of materials
http://nanohub.org/resources/nmst_dft

OnlineSimulation tutorial and assignment: bonding curves in H2 and He2 molecules
21 Feb 2015  Teaching Materials  Contributor(s): Alejandro Strachan
In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study bonding in two simple molecules: H2 and He2. The tutorial shows how to...
http://nanohub.org/resources/21952

OnlineSimulation tutorial and assignment: electronic structure and spin in O2 molecule
21 Feb 2015  Teaching Materials  Contributor(s): Alejandro Strachan
In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study the electronic structure and bonding in the O2 molecular. The...
http://nanohub.org/resources/21954

OnlineSimulation tutorial and assignment: electronic structure and spin of the O atom
21 Feb 2015  Teaching Materials  Contributor(s): Alejandro Strachan
In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study the electronic structure of the oxygen atom. The tutorial shows...
http://nanohub.org/resources/21956

OPV: First Principles Studies of the Electronic Structure of Organic Solids and Interfaces
31 Jan 2011  Online Presentations  Contributor(s): Sahar Sharifzadeh
This presentation was part of the "Organic Photovoltaics: Experiment and Theory" workshop at the 2010 Users' Meeting of the Molecular Foundry and the National Center for Electron Microscopy, both...
http://nanohub.org/resources/10488