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MIT Atomic-Scale Modeling Toolkit
15 Jan 2008 | | Contributor(s):: daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley
Tools for Atomic-Scale Modeling
Finite Size Scaling and Quantum Criticality
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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 one-day 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. Head-Gordon
Computational Mathematics: Role, Impact, Challenges
20 Dec 2007 | | Contributor(s):: Juan C. Meza
MCW07 Electronic Level Alignment at Metal-Molecule Contacts with a GW Approach
05 Sep 2007 | | Contributor(s):: Jeffrey B. Neaton
Most recent theoretical studies of electron transport in single-molecule junctions rely on a Landauer approach, simplified to treat electron-electron interactions at a mean-field level within density functional theory (DFT). While this framework has proven relatively accurate for certain...
MCW07 Modeling Charging-based 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...
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...
14 Feb 2006 | | Contributor(s):: Baudilio Tejerina
Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules