
CNDO/INDO
09 Oct 2007   Contributor(s):: Baudilio Tejerina, Jeff Reimers
Semiempirical Molecular Orbital calculations.

Computational Nanoscience, Lecture 7: Monte Carlo Simulation Part I
15 Feb 2008   Contributor(s):: Jeffrey C Grossman, Elif Ertekin
The purpose of this lecture is to introduce Monte Carlo methods as a form of stochastic simulation. Some introductory examples of Monte Carlo methods are given, and a basic introduction to relevant concepts in statistical mechanics is presented. Students will be introduced to the Metropolis...

Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
13 Feb 2008   Contributor(s):: Jeffrey C Grossman, Elif Ertekin
In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and nonderivative methods are discussed, as well as the importance of the starting guess and how to find or generate good initial structures. We also briefly...

Opening Remarks: Excellence in Computer Simulation
03 Jan 2008   Contributor(s):: Mark Lundstrom
Opening remarks for 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.

Excellence in Computer Simulation: Computational Materials
20 Dec 2007   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 computational science and engineering.

Perspectives on Computational Quantum Chemistry
20 Dec 2007   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 computational science and engineering.

Can numerical “experiments” INSPIRE physical experiments?
20 Dec 2007   Contributor(s):: Supriyo Datta
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.

Scaling Simulation Impact
20 Dec 2007 
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.

Challenges and Strategies for High End Computing
20 Dec 2007   Contributor(s):: Katherine A. Yelick
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.

NanoElectronic MOdeling: NEMO
20 Dec 2007   Contributor(s):: Gerhard Klimeck
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.Novel nanoelectronic devices such as quantum dots, nanowires, and ultrascaled...

Session 3: Discussion
20 Dec 2007 
Discussion led by Jim Demmel, University of California at Berkeley.

Session 4: Discussion
20 Dec 2007 
Discussion led by Mark Allendorf, Sandia National Laboratory.

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.

Session 1: Discussion
19 Dec 2007 
Discussion led by Mark Lundstrom, Purdue University.

An Experimentalists’ Perspective
19 Dec 2007   Contributor(s):: Arunava Majumdar
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.

Computational Modeling: Experience from my Bell Lab Days
19 Dec 2007   Contributor(s):: Muhammad A. Alam
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.

TCAD Revisited, 2007: An Engineer’s Point of View
19 Dec 2007   Contributor(s):: Constantin Bulucea
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.

Excellence in Computer Simulation
19 Dec 2007   Contributor(s):: Mark Lundstrom, Jeffrey B. Neaton, Jeffrey C Grossman
Computational science is frequently labeled as a third branch of science  equal in standing with theory and experiment, and computational engineering is now an essential component of technology development and manufacturing. The successes of computational science and engineering (CSE) over the...

The Good the Bad and the Awful: Scientific Simulation and Prediction
19 Dec 2007   Contributor(s):: Leo P. Kadanoff
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.