
2010 NCN@Purdue Summer School: Electronics from the Bottom Up
18 Jan 2011 
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.

Additional Tutorials on Selected Topics in Nanotechnology
29 Mar 2011   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.

Computational Investigation of Point Defect Formation and Migration in Nuclear Fuels
08 Mar 2012   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 incorporation and solution energies of solid and gaseous fission products at the anion and cation vacancy...

Computational Nanoscience, Lecture 17: TightBinding, and Moving Towards Density Functional Theory
21 Mar 2008   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 mapping from a wavefunction to a densitybased description of atomic systems is provided, and the...

Computational Nanoscience, Lecture 18: Density Functional Theory and some Solid Modeling
21 Mar 2008   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 discuss as well the strengths and weaknesses of the LDA and present some examples of its use. Finally,...

Density Functional Theory: A great physics success story
23 Feb 2012   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 theory is and describe some problems of current interest.

DFT calculations with Quantum ESPRESSO
07 Jul 2010   Contributor(s):: Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley
DFT calculations of molecules and solids

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

First Principles NonEquilibrium Green's Function Modeling of Vacum and Oxide Barrier Tunneling
01 Dec 2008   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 quantum mechanical phenomena such as wavefunction coupling, surface states, and interface bonds have begun...

From density functional theory to defect level in silicon: Does the “band gap problem” matter?
01 Oct 2008   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. Such modeling requires physical parameters, such as defect electronic levels, to describe carrier...

High Throughput DFT Calculation Resources
16 Jun 2017   Contributor(s):: Austin Jacob Zadoks, Karthik Guda Vishnu, Sam Reeve, David M Guzman, Alejandro Strachan
Python functions / libraries / other resources useful for running High Throughput (querybased) DFT calculations on nanoHUB

Introduction to Computational Modeling  Input Parameters for SIESTA Simulation
16 Jun 2016   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.

Introduction to Computational Modeling  Schrödinger Equation, Density Functional Theory (DFT), KohnSham Method, DFT Code SIESTA
16 Jun 2016   Contributor(s):: Lan Li
This instructional video is part 1 in a two part series. It provides anintroduction to computational modeling, including motivation for studyingthis topic. The Schrödinger Equation is reviewed and its relationship toDensity Functional Theory (DFT) is explained. The...

Lecture 3: The Wigner Monte Carlo Method for Density Functional Theory
15 Nov 2014   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).

Matdcal
30 Jan 2008   Contributor(s):: Kirk Bevan
Nonequilibrium Green's Function Density Functional Theory Simulator

MCW07 Exploring Trends in Conductance for WellDefined Single Molecule Circuits
04 Apr 2009   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. In this talk, I will review the experiments and the physical picture of the junction based on the...

MIT AtomicScale Modeling Toolkit
15 Jan 2008   Contributor(s):: daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley
Tools for AtomicScale Modeling

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

nanoMATERIALS SeqQuest DFT
04 Feb 2008   Contributor(s):: Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan
DFT calculations of materials

OnlineSimulation tutorial and assignment: bonding curves in H2 and He2 molecules
18 Feb 2015   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 compute energy as a function of bond distance and extract the equilibrium bond distance and bond...