
MIT AtomicScale Modeling Toolkit
15 Jan 2008   Contributor(s):: daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley
Tools for AtomicScale Modeling

Finite Size Scaling and Quantum Criticality
02 Jan 2008   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 quantum systems, the finite size corresponds not to the spatial dimension but to the number of elements in...

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.

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.

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...

MCW07 Modeling Chargingbased Switching in Molecular Transport Junctions
23 Aug 2007   Contributor(s):: Sina Yeganeh, , Mark 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 successful in predicting both hysteresis and NDR behavior, and the model is elaborated with image charge...

Finite Size Scaling and Quantum Criticality
09 May 2007   Contributor(s):: Sabre Kais
The study of quantum phase transitions, which are driven by quantum fluctuations as a consequence of Heisenberg's uncertainty principle, continues to be of increasing interest in the fields of condensed matter and atomic and molecular physics. In this field we have established an analogy between...

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...

Computational Chemistry: An Introduction to Molecular Dynamic Simulations
08 Dec 2006   Contributor(s):: Shalayna Lair
This module gives a brief overview of computational chemistry, a branch of chemistry concerned with theoretically determining properties of molecules. The fundamentals of how to conduct a computational project are discussed as well as the variety of different models that can be used. Because of...

QCLab
14 Feb 2006   Contributor(s):: Baudilio Tejerina
Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules

Baudilio Tejerina
Since November 2004, Baudilio Tejerina manages the computer facilities of the Theory Group in the Department of Chemistry at Northwestern University. After receiving his PhD in Physical Chemistry...
http://nanohub.org/members/8744