
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

Permission denied message when running single oxygen atom
Closed  Responses: 0
I'm attempting to run the single oxygen atom from HW 1.3 in the Atoms to Materials course. There appears to be a file permission problem when copying a file.
I...
http://nanohub.org/answers/question/1405

What is the suitable tool for calculating the HOMO/LUMO of specific molecular?
Closed  Responses: 0
http://nanohub.org/answers/question/1753

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

Ali Nematollahi
http://nanohub.org/members/54654

anupam ghosh
M.Sc. Physics (2007), 1 year experience in neuroscience (200809), 1.5 yrs experience in synthesis and characterization of Nickel nanowires (201011), 1 year experience in simulation of...
http://nanohub.org/members/81944

Avishai Barnoy
http://nanohub.org/members/161821

Berkeley GW
31 Jan 2011  Tools  Contributor(s): Alexander S McLeod, Peter Doak, Sahar Sharifzadeh, Jeffrey B. Neaton
This is an educational tool that illustrates the calculation of the electronic structure of materials using manybody perturbation theory within the GW approximation
http://nanohub.org/resources/berkeleygw

Christopher J O'Brien
http://nanohub.org/members/68452

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

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
15 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

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

DFT on Wikipedia
Collections 
16 Jul 2014 
Posted by Tanya Faltens
http://nanohub.org/groups/icmed/collections/dft

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

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

GGAPBE Prediction of TiC Bulk Modulus
Collections 
31 Oct 2016 
Posted by David M Guzman
http://nanohub.org/groups/materials/collections/savedmaterialsscienceruns

Goranka Bilalbegovic
http://nanohub.org/members/45672

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

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