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.

https://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.

https://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 …

https://nanohub.org/resources/13094

Computational Nanoscience, Lecture 17: Tight-Binding, 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 Tight-Binding method to a simple system and then to introduce the concept of Density Functional Theory. The motivation to mapping …

https://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 most-often used approaches to describing the exchange-correlation in the system (LDA, GGA, and hybrid functionals). We …

https://nanohub.org/resources/4166

Density Functional Theory: A great physics success story

23 Feb 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 theory …

https://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

https://nanohub.org/resources/9269

Energies and Lifetimes with Complex-Scaling

02 Apr 2012 | Tools | Contributor(s): Daniel Lee Whitenack, Adam Wasserman

Calculate the resonance energies and lifetimes of a user-defined potential with a uniform complex-scaling transformation.

https://nanohub.org/resources/13682

First Principles Non-Equilibrium Green's Function Modeling of Vacum and Oxide Barrier Tunneling

01 Dec 2008 | Publications | 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 …

https://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. …

https://nanohub.org/resources/5495

Matdcal

30 Jan 2008 | Tools | Contributor(s): Kirk H. Bevan

Non-equilibrium Green's Function Density Functional Theory Simulator

https://nanohub.org/resources/3942

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. In …

https://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

https://nanohub.org/resources/3842

OPV: First Principles Studies of the Electronic Structure of Organic Solids and Interfaces

20 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 …

https://nanohub.org/resources/10488