
Lecture 4: The abinitio Wigner Monte Carlo Method
18 Nov 2014  Online Presentations  Contributor(s): Jean Michel D Sellier
In this lecture, Dr. Sellier discusses the abinitio Wigner Monte Carlo method for the simulation of strongly correlated systems.
http://nanohub.org/resources/21701

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

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

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: Large Scale Ab Initio Simulation for Charge Transport in Disordered Organic Systems
31 Jan 2011  Online Presentations  Contributor(s): LinWang Wang
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/10500

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...
http://nanohub.org/resources/9684

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

MSE 597G Lecture 6: Interatomic potentials III
12 Nov 2008  Online Presentations  Contributor(s): Alejandro Strachan
Reactive force fields,
Parameterization of interatomic potentials
http://nanohub.org/resources/5778

BNC Annual Research Review: An Introduction to PRISM and MEMS Simulation
04 Jun 2008  Online Presentations  Contributor(s): Jayathi Murthy
This presentation is part of a collection of presentations describing the projects, people, and capabilities enhanced by research performed in the Birck Center, and a look at plans for the...
http://nanohub.org/resources/4717

Dynamics of Quantum Fluids: Path integral and Semiclassical Methods
21 May 2008  Online Presentations  Contributor(s): Nancy Makri
The interplay of manybody nonlinear interactions and quantum mechanical effects such as zeropoint motion or identical particle exchange symmetries lead to intriguing phenomena in lowtemperature...
http://nanohub.org/resources/4584

"Ab Initio" Theory of Novel Micro and Nanolasers
19 May 2008  Online Presentations  Contributor(s): A. Douglas Stone
While the laser is one of the most important inventions of the past century and one of the most interesting and controllable nonlinear systems in physics, there is surprisingly little predictive...
http://nanohub.org/resources/4401

Calculating Resonances Using a Complex Absorbing Potential
13 Mar 2008  Online Presentations  Contributor(s): Robin Santra
The Siegert (or Gamow) wave function associated with a resonance state is exponentially divergent at large distances from the scattering target. A complex absorbing potential (CAP) provides a...
http://nanohub.org/resources/4143

Exploring Physical and Chemical control of molecular conductance: A computational study
31 Jan 2008  Online Presentations  Contributor(s): Barry D. Dunietz
http://nanohub.org/resources/3945

Dynamics on the Nanoscale: Timedomain ab initio studies of quantum dots, carbon nanotubes and moleculesemiconductor interfaces
31 Jan 2008  Online Presentations  Contributor(s): Oleg Prezhdo
Device miniaturization requires an understanding of the dynamical response of materials on the nanometer scale. A great deal of experimental and theoretical work has been devoted to characterizing...
http://nanohub.org/resources/3951

Finite Size Scaling and Quantum Criticality
02 Jan 2008  Online Presentations  Contributor(s): Sabre Kais
In statistical mechanics, the finite size scaling method provides a systematic way to extrapolate information about criticality obtained from a finite system to the thermodynamic limit. For...
http://nanohub.org/resources/3526

Excellence in Computer Simulation: Computational Materials
20 Dec 2007  Online Presentations  Contributor(s): Eric Schwegler
This presentation was one of 13 presentations in the oneday forum,
"Excellence in Computer Simulation," which brought together a broad
set of experts to reflect on the future of...
http://nanohub.org/resources/3721

Perspectives on Computational Quantum Chemistry
20 Dec 2007  Online Presentations  Contributor(s): Martin P. HeadGordon
This presentation was one of 13 presentations in the oneday forum,
"Excellence in Computer Simulation," which brought together a broad
set of experts to reflect on the future of...
http://nanohub.org/resources/3726

Computational Mathematics: Role, Impact, Challenges
20 Dec 2007  Online Presentations  Contributor(s): Juan C. Meza
This presentation was one of 13 presentations in the oneday forum,
"Excellence in Computer Simulation," which brought together a broad
set of experts to reflect on the future of...
http://nanohub.org/resources/3701

MCW07 Electronic Level Alignment at MetalMolecule Contacts with a GW Approach
05 Sep 2007  Online Presentations  Contributor(s): Jeffrey B. Neaton
Most recent theoretical studies of electron transport in singlemolecule junctions rely on a Landauer approach, simplified to treat electronelectron interactions at a meanfield level within...
http://nanohub.org/resources/3094

MCW07 Modeling Chargingbased Switching in Molecular Transport Junctions
23 Aug 2007  Online Presentations  Contributor(s): Sina Yeganeh, Misha Galperin, Mark A. Ratner
We will discuss several proposed explanations for the switching and negative differential resistance behavior seen in some molecular junctions. It is shown that a proposed polaron model is...
http://nanohub.org/resources/3076