Upcoming reboots on Thursday, October 27th, will cause tool sessions to be lost. Sorry for any inconvenience.
Find information on common issues.
Ask questions and find answers from other users.
Suggest a new site feature or improvement.
Check on status of your tickets.
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.
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.
Alexander S McLeod
Bryan M. Wong
Chandra Veer Singh
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...
Computational Nanoscience, Lecture 17: Tight-Binding, and Moving Towards Density Functional Theory
5.0 out of 5 stars
24 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...
Computational Nanoscience, Lecture 18: Density Functional Theory and some Solid Modeling
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...
D Ray Johnson
Darwin Barayang Putungan
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...
DFT calculations with Quantum ESPRESSO
0.0 out of 5 stars
15 Jul 2010 | Tools | Contributor(s): Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley
DFT calculations of molecules and solids
DrMohan L Verma
Energies and Lifetimes with Complex-Scaling
25 Oct 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.
First Principles Non-Equilibrium 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...
From density functional theory to defect level in silicon: Does the “band gap problem” matter?
3.0 out of 5 stars
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
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.