
Reproducing DFT calculations of Al2O3/GaAs interface structure and Fermi level pinning
18 Mar 2015  Presentation Materials  Contributor(s): Alejandro Strachan
The goal of this resource is to demonstrate how to reproduce the results of the following research paper using the nanoMATERIALS SeqQuest DFT simulation tool on nanoHUB. In...
http://nanohub.org/resources/21646

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

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

DrMohan L Verma
I want to learn ner tools for material characterization. Specially theoretical tools related to computational nanoscience. Solid state battery and other electrochemical device based materials are...
http://nanohub.org/members/95448

Kapil Adhikari
http://nanohub.org/members/91449

Bryan M. Wong
Prof. Bryan M. Wong is an assistant professor in the Department of Chemical & Environmental Engineering and Materials Science & Engineering Program at UC Riverside. He is listed in the Reviews in...
http://nanohub.org/members/83576

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

Hemanadhan M
http://nanohub.org/members/69465

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

Tutorial 1: Atomistic Material Science  ab initio simulations of materials
03 Nov 2011  Online Presentations  Contributor(s): Alejandro Strachan
This lecture introduces first principles electronic structure calculations of materials properties.
It describes the approximations made to the manybody Schrodinger equation in Hartree Fock and...
http://nanohub.org/resources/11917

Buddy Damm
I am interested in applying computational materials science tools to practicle issues in ferrous metallurgy in order to advance our understanding and applications of steels. My educational...
http://nanohub.org/members/56465

Chandra Veer Singh
http://nanohub.org/members/56131

William Ernesto Abarca
Physics student at University of El Salvador, member of Prof. Dr. Carlos Rudamas Research Group focused in Optical Spectroscopy Applications. Working on theoretical calculations of molecules
http://nanohub.org/members/56040

D Ray Johnson
Retired from ORNL Materials Science and Technology Division after 37 years.
http://nanohub.org/members/54782

Shashank Shekhar Harivyasi
http://nanohub.org/members/54665

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

OPV: Time Domain Ab Initio Studies of OrganicInorganic Composites for Solar Cells
31 Jan 2011  Online Presentations  Contributor(s): Oleg Prezhdo
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/10507