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/13682

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/9269

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/7163