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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.
Renormalization Group Theories of Strongly Interacting Electronic Structure
0.0 out of 5 stars
20 Apr 2007 | Online Presentations | Contributor(s): Garnet Chan, NCN SLC@Northwestern
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...
Is Seeing Believing? How to Think Visually and Analyze with Both Your Eyes and Brain
5.0 out of 5 stars
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
29 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...
Computing Research Institute Seminars
08 Jan 2007 | Series
CRI sponsors a regular seminar series that features local, national and international speakers who are recognized in their fields. CRI seminars cover topics in computational science, computational...
MOSCNT: code for carbon nanotube transistor simulation
3.5 out of 5 stars
15 Nov 2006 | Downloads | Contributor(s): Siyu Koswatta, Jing Guo, Dmitri Nikonov
Ballistic transport in carbon nanotube metal-oxide-semiconductor field-effect transistors (CNT-MOSFETs) is simulated using the Non-equilibrium Green’s function formalism. A cylindrical...
recursive algorithm for NEGF in Matlab
13 Nov 2006 | Downloads | Contributor(s): Dmitri Nikonov, Siyu Koswatta
This zip-archive contains two Matlab functions for the recursive solution of the partial matrix inversion and partial 3-matrix multiplication used in the non-equilibrium Green’s function (NEGF)...
Understanding Phonon Dynamics via 1D Atomic Chains
28 Aug 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
14 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
03 Jul 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
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...
05 Jun 2006 | Online Presentations | Contributor(s): Dragica Vasileska
Molecular Dynamics Simulations with the Second-Generation Reactive Empirical Bond Order (REBO) Potential
02 Jun 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...
Exploring New Channel Materials for Nanoscale CMOS
4.5 out of 5 stars
21 May 2006 | Papers | Contributor(s): Anisur Rahman
The improved transport properties of new channel materials, such as Ge and III-V semiconductors, along with new device designs, such as dual gate, tri gate or FinFETs, are expected to enhance the...
Device Physics and Simulation of Silicon Nanowire Transistors
20 May 2006 | Papers | Contributor(s): Jing Wang
As the conventional silicon metal-oxide-semiconductor field-effect transistor (MOSFET) approaches its scaling limits, many novel device structures are being extensively explored. Among them, the...
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
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
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...