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 …

https://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 …

https://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 many-body Schrodinger equation in Hartree Fock and …

https://nanohub.org/resources/11917

OPV: Time Domain Ab Initio Studies of Organic-Inorganic 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 …

https://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 …

https://nanohub.org/resources/10488

Tutorial 3b: Materials Simulation by First-Principles 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 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

14 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

Ripples and Warping of Graphene: A Theoretical Study

08 Jun 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

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

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