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Whether you're simulating the electronic structure of a carbon nanotube or the strain within an automobile part, the
calculations usually boil down to a simple matrix equation,
Ax = f. The faster you can fill the
matrix A with the coefficients for your partial
differential equation (PDE), and the faster you can solve for
the vector x given a forcing function f, the faster you have your overall solution. Things get interesting when the matrix A is too large to fit in the memory available on one machine, or when the coefficients in A cause the matrix to be ill-conditioned.
Ax = f
Many different algorithms have been developed to map a PDE onto a matrix, to pre-condition the matrix to a better form, and to solve the matrix with blinding speed. Different algorithms usually exploit some property of the matrix, such as symmetry, to reduce either memory requirements or solution speed or both.
Learn more about algorithms from the many resources on this site, listed below.
Is Seeing Believing? How to Think Visually and Analyze with Both Your Eyes and Brain
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26 Mar 2007 | Online Presentations | Contributor(s): David Ebert
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 | Online Presentations | Contributor(s): Daniel Neuhauser
As nanonphotonics and nanoelectronics are pushed down towards the molecular scale, interesting effects emerge. We discuss how birefringence (different propagation of two polarizations) is …
Understanding Phonon Dynamics via 1D Atomic Chains
04 Apr 2006 | Online Presentations | 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. …
NEMO 3D: Intel optimizations and Multiple Quantum Dot Simulations
03 Aug 2006 | Online Presentations | Contributor(s): Anish Dhanekula, Gerhard Klimeck
NEMO-3D 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, …
Autonomic Adaptation of Virtual Distributed Environments in a Multi-Domain Infrastructure
11 Jul 2006 | Online Presentations | 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 …
Exploring Electron Transfer with Density Functional Theory
11 Jun 2006 | Online Presentations | Contributor(s): Troy Van Voorhis
This talk will highlight several illustrative applications of constrained density functional theory (DFT) to electron transfer dynamics in electronic materials. The kinetics of these reactions are …
Vector Free Energy Calculation with Adaptive Biasing Force
18 Jun 2006 | Online Presentations | Contributor(s): Eric F Darve
This presentation discusses recent numerical methods to calculate the free energy as a function of a reaction coordinate for bio-molecules. Free energy is often called potential of mean force and …
02 Jun 2006 | Online Presentations | Contributor(s): Dragica Vasileska
Molecular Dynamics Simulations with the Second-Generation Reactive Empirical Bond Order (REBO) Potential
02 Apr 2006 | Online Presentations | Contributor(s): Wen-Dung 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 speed-up methods in MD simulation …
First Principles-Based Modeling of materials: Towards Computational Materials Design
20 Apr 2006 | Online Presentations | Contributor(s): Alejandro Strachan
Molecular dynamics (MD) simulations with accurate, first principles-based interatomic potentials is a powerful tool to uncover and characterize the molecular-level mechanisms that govern the …
The Long and Short of Pick-up Stick Transistors: A Promising Technology for Nano- and Macro-Electronics
11 Apr 2006 | Online Presentations | Contributor(s): Muhammad A. Alam
In recent years, there has been enormous interest in the emerging field of large-area macro-electronics, and fabricating thin-film transistors on flexible substrates. This talk will cover recent …
Tutorial on Using Micelle-MD
05 Apr 2006 | Online Presentations | Contributor(s): Patrick Chiu, Kunal Shah, Susan Sinnott
This is a tutorial using Micelle-MD. This includes the main capabilities, computation procedure, with format of files generated, and the simulation setup, which includes the material models …
Mechanical Properties of Surfactant Aggregates at Water-Solid Interfaces
This is a talk on the mechanical properties of surfactant aggregates at water-solid interfaces using Micelle-MD. This includes silica indentations of micelles with comparison to experimental …
Thermal Microsystems for On-Chip Thermal Engineering
04 Apr 2006 | Online Presentations | Contributor(s): Suresh V. Garimella
Electro-thermal co-design at the micro- and nano-scales is critical for achieving desired performance and reliability in microelectronic circuits. Emerging thermal microsystems technologies for …
Molecular Transport Structures: Elastic Scattering, Vibronic Effects and Beyond
13 Feb 2006 | Online Presentations | Contributor(s): Mark A. Ratner, Abraham Nitzan, Misha Galperin
Current experimental efforts are clarifying quite beautifully the nature of charge transport in so-called molecular junctions, in which a single molecule provides the channel for current flow between …
A Primer on Semiconductor Device Simulation
23 Jan 2006 | Online Presentations | Contributor(s): Mark Lundstrom
Computer simulation is now an essential tool for the research and development of semiconductor processes and devices, but to use a simulation tool intelligently, one must know what's "under the …
Nano-Scale Device Simulations Using PROPHET-Part II: PDE Systems
20 Jan 2006 | Online Presentations | Contributor(s): Yang Liu, Robert Dutton
Part II uses examples to illustrate how to build user-defined PDE systems in PROPHET.
Nano-Scale Device Simulations Using PROPHET-Part I: Basics
Part I covers the basics of PROPHET, including the set-up of simulation structures and parameters based on pre-defined PDE systems.
Nano-Scale Device Simulations Using PROPHET
These two lectures are aimed to give a practical guide to the use of a general device simulator (PROPHET) available on nanoHUB. PROPHET is a partial differential equation (PDE) solver that offers …
Hierarchical Physical Models for Analysis of Electrostatic Nanoelectromechanical Systems (NEMS)
05 Jan 2006 | Online Presentations | Contributor(s): Narayan Aluru
This talk will introduce hierarchical physical models and efficient computational techniques for coupled analysis of electrical, mechanical and van der Waals energy domains encountered in …
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