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/cscale

Computational Investigation of Point Defect Formation and Migration in Nuclear Fuels

09 Feb 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

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

Tutorial 1: Atomistic Material Science - ab initio simulations of materials

25 Aug 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 many-body Schrodinger equation in Hartree Fock and …

https://nanohub.org/resources/11917

Additional Tutorials on Selected Topics in Nanotechnology

23 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

OPV: Time Domain Ab Initio Studies of Organic-Inorganic Composites for Solar Cells

21 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 …

https://nanohub.org/resources/10507

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

2010 NCN@Purdue Summer School: Electronics from the Bottom Up

20 Apr 2010 | 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

Tutorial 3: Materials Simulation by First-Principles Density Functional Theory

14 Sep 2010 | Courses | Contributor(s): Umesh V. Waghmare

This two-part lecture will provide an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force …

https://nanohub.org/resources/9716

Tutorial 3b: Materials Simulation by First-Principles Density Functional Theory II

09 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 an educational initiative designed to bring a new perspective to …

https://nanohub.org/resources/9684

Tutorial 3a: Materials Simulation by First-Principles Density Functional Theory I

09 Sep 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare

This lecture provides an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and …

https://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

https://nanohub.org/resources/dftqe

Ripples and Warping of Graphene: A Theoretical Study

19 May 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare

We use first-principles density functional theory based analysis to understand formation of ripples in graphene and related 2-D materials. For an infinite graphene, we show that ripples are linked …

https://nanohub.org/resources/9010

Small Molecules in Intense Lasers via Time-Dependent 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.

https://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

https://nanohub.org/resources/siesta

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

Real space first-principles 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 approach. …

https://nanohub.org/resources/5997

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/Matdcal