
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

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 theory...
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

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

OPV: First Principles Studies of the Electronic Structure of Organic Solids and Interfaces
31 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...
http://nanohub.org/resources/10488

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

Tutorial 3: Materials Simulation by FirstPrinciples Density Functional Theory
14 Sep 2010  Courses  Contributor(s): Umesh V. Waghmare
This twopart lecture will provide an introduction to firstprinciples density functional theory based methods for simulation of materials, with a focus on determination of interatomic force...
http://nanohub.org/resources/9716

Tutorial 3b: Materials Simulation by FirstPrinciples Density Functional Theory II
14 Sep 2010  Online Presentations  Contributor(s): Umesh V. Waghmare
This lecture is part of the 2010 NCN@Purdue Summer School: Electronics from the Bottom Up.“Electronics from the Bottom Up” is...
http://nanohub.org/resources/9684

Tutorial 3a: Materials Simulation by FirstPrinciples Density Functional Theory I
14 Sep 2010  Online Presentations  Contributor(s): Umesh V. Waghmare
This lecture provides an introduction to firstprinciples density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and...
http://nanohub.org/resources/9683

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
http://nanohub.org/resources/dftqe

Ripples and Warping of Graphene: A Theoretical Study
08 Jun 2010  Online Presentations  Contributor(s): Umesh V. Waghmare
We use firstprinciples density functional theory based analysis to understand formation of ripples in graphene and related 2D materials. For an infinite graphene, we show that ripples are linked...
http://nanohub.org/resources/9010

Small Molecules in Intense Lasers via TimeDependent Density Functional Theory
24 Jul 2009  Tools  Contributor(s): Marcela Meza, Daniel Lee Whitenack, Adam Wasserman
Simulate the behavior of a hydrogen molecule when illuminated by an intense laser field.
http://nanohub.org/resources/tddft

SIESTA
05 Mar 2008  Tools  Contributor(s): Lucas Wagner, Jeffrey C Grossman, Joe Ringgenberg, daniel richards, Alexander S McLeod, Eric Isaacs, Jeffrey B. Neaton
Use SIESTA to perform electronic structure calculations
http://nanohub.org/resources/siesta

MCW07 Exploring Trends in Conductance for WellDefined 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 aminegold linkages....
http://nanohub.org/resources/3077

Real space firstprinciples semiempirical pseudopotentials for Fe/MgO/Fe
03 Dec 2008  Downloads  Contributor(s): Kirk H. Bevan
A set of semiempirical pseudopotentials for the atomistic modeling of Fe/MgO/Fe tunnel junctions. See the attached document for a full description of their derivation and the modeling...
http://nanohub.org/resources/5997

First Principles NonEquilibrium 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...
http://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. Such...
http://nanohub.org/resources/5495

Matdcal
30 Jan 2008  Tools  Contributor(s): Kirk H. Bevan
Nonequilibrium Green's Function Density Functional Theory Simulator
http://nanohub.org/resources/Matdcal