
IMA 2013 UQ: DFTbased Thermal Properties: Three Levels of Error Management
02 Apr 2014  Online Presentations  Contributor(s): Kurt Lejaeghere
It is often computationally expensive to predict finitetemperature properties of a crystal from densityfunctional theory (DFT). The temperaturedependent thermal expansion coefficient α, for...
http://nanohub.org/resources/20311

ECE 595E Lecture 24: Electronic Bandstructure Simulation Tools
19 Mar 2013  Online Presentations  Contributor(s): Peter Bermel
Outline:
Electronic bandstructure lab
Basic Principles
Input Interface
Exemplary Outputs
Density functional theory (DFT)
DFT in Quantum ESPRESSO
http://nanohub.org/resources/17307

[Illinois] CSE Seminar Series: Advances in Firstprinciples Computational Materials Science
20 Nov 2012  Online Presentations  Contributor(s): Elif Ertekin
Title: Advances in firstprinciples computational materials science
Subtitle: Things we can calculate now, that we couldn't when I was in grad school.
The capability to rationally design new...
http://nanohub.org/resources/15919

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

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 an educational initiative designed to bring a new perspective to...
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

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

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