
Computational Mathematics: Role, Impact, Challenges
20 Dec 2007   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 computational science and engineering.

Hierarchical Temporal Memory: How a New Theory of Neocortex May Lead to Truly Intelligent Machines
12 Dec 2007   Contributor(s):: Jeff Hawkins
Coaxing computers to perorm basic acts of perception and robotics, let alone highlevel thought, has been difficult. No existing computer can recognize pictures, understand language, or navigate through a cluttered room with anywhere near a child's facility. Following nature's example, Jeff...

HPCW Introduction to Parallel Programming with MPI
05 Dec 2007   Contributor(s):: David Seaman
Singlesession courseillustrating messagepassing techniques. The examples include pointtopointand collective communication using blocking and nonblocking transmission. Oneapplication illustrates the manager/worker model with buffered communications.Code examples provided in C, C++, Fortran...

Computing the Horribleness of Soft Condensed Matter
19 Oct 2007   Contributor(s):: Eric Jakobsson
A great triumph of computer simulations 40 years ago was to make the liquid state of matter understandable in terms of physical interactions between individual molecules. Prior to the first simulations of liquid argon and liquid water in the 1960's, there was no quantitatively rigorous molecular...

HPCW Parallel Programming Models
09 Oct 2007   Contributor(s):: Sam Midkiff

MCW07 Simple Models for Molecular Transport Junctions
13 Sep 2007   Contributor(s):: , Abraham Nitzan, Mark Ratner
We review our recent research on role of interactions in molecular transport junctions. We consider simple models within nonequilibrium Green function approach (NEGF) in steadystate regime.

MCW07 Electronic Level Alignment at MetalMolecule Contacts with a GW Approach
05 Sep 2007   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 density functional theory (DFT). While this framework has proven relatively accurate for certain...

SUGAR: the SPICE for MEMS
21 May 2007   Contributor(s):: Jason Clark
In this seminar, I present some design, modeling, and simulation features of a computer aided engineering tool for microelectromechanical systems (MEMS) called SUGAR. For experimental verification, I use a microdevice that is difficult to simulate with conventional MEMS software. I show that the...

Modeling and Analysis of VLSI Interconnects
10 May 2007   Contributor(s):: ChengKok Koh
With continual technology scaling, the accurate and efficient modeling and simulation of interconnect effects have become problems of central importance. In order to accurately model the distributive effects of interconnects, it is necessary to divide a long wire into several segments, with each...

Renormalization Group Theories of Strongly Interacting Electronic Structure
20 Apr 2007   Contributor(s):: Garnet Chan, NCN at Northwestern University
Our work is in the area of the electronic structure and dynamics of complex processes. We engage in developing new and more powerful theoretical techniques which enable us to describe strong electronic correlation problems.Of particular theoretical interest are the construction of fast...

Is Seeing Believing? How to Think Visually and Analyze with Both Your Eyes and Brain
26 Mar 2007 
This presentation will cover the basic techniques, and some of the available tools, for visualization, and will explain how to avoid miscommunicating information from visualizations.

Surprises on the nanoscale: Plasmonic waves that travel backward and spin birefringence without magnetic fields
08 Jan 2007 
As nanonphotonics and nanoelectronics are pushed down towards the molecular scale, interesting effects emerge. We discuss how birefringence (different propagation of two polarizations) is manifested and could be useful in the future for two systems: coherent plasmonic transport of nearfield...

Understanding Phonon Dynamics via 1D Atomic Chains
04 Apr 2006   Contributor(s):: Timothy S Fisher
Phonons are the principal carriers of thermal energy in semiconductors and insulators, and they serve a vital role in dissipating heat produced by scattered electrons in semiconductor devices. Despite the importance of phonons, rigorous understanding and inclusion of phonon dynamics in...

NEMO 3D: Intel optimizations and Multiple Quantum Dot Simulations
03 Aug 2006   Contributor(s):: Anish Dhanekula, Gerhard Klimeck
NEMO3D is a nanoelectronic modeling tool that analyzes the electronic structure of nanoscopic devices. Nanoelectronic devices such as Quantum Dots (QDs) can contain millions of atoms,. Therefore, simulating their electronic structure, can take up to several days. In order to simulate and...

Autonomic Adaptation of Virtual Distributed Environments in a MultiDomain Infrastructure
11 Jul 2006   Contributor(s):: Ryan Riley, Dongyan Xu
By federating resources from multiple domains, a shared infrastructure provides aggregated computation resources to a large number of users. With rapid advances in virtualization technologies, we propose the concept of virtual distributed environments as a new sharing paradigm for a multidomain...

Exploring Electron Transfer with Density Functional Theory
11 Jun 2006 
This talk will highlight several illustrative applications of constrained density functionaltheory (DFT) to electron transfer dynamics in electronic materials. The kinetics of thesereactions are commonly expressed in terms of well known Marcus parameters (drivingforce, reorganization energy and...

Vector Free Energy Calculation with Adaptive Biasing Force
18 Jun 2006   Contributor(s):: Eric F Darve
This presentation discusses recent numerical methods to calculate thefree energy as a function of a reaction coordinate for biomolecules.Free energy is often called potential of mean force and represents theeffective potential experienced by a generalized coordinate for abiomolecular system....

Numerical Analysis
02 Jun 2006   Contributor(s):: Dragica Vasileska

Molecular Dynamics Simulations with the SecondGeneration Reactive Empirical Bond Order (REBO) Potential
02 Apr 2006   Contributor(s):: WenDung Hsu, Susan Sinnott
In this presentation, the molecular dynamics (MD) simulation will be introduced first. The applications of MD simulation, the procedure of MD simulation and some speedup methods in MD simulation will be talked. Then the bond order potentials which are capable to predict bond breaking and new...

First PrinciplesBased Modeling of materials: Towards Computational Materials Design
20 Apr 2006   Contributor(s):: Alejandro Strachan
Molecular dynamics (MD) simulations with accurate, first principlesbased interatomic potentials is a powerful tool to uncover and characterize the molecularlevel mechanisms that govern the chemical, mechanical and optical properties of materials. Such fundamental understanding is critical to...