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0.0 out of 5 stars
29 Feb 2008 | Tools | Contributor(s): Baudilio Tejerina, Jeff Reimers
Semi-empirical Molecular Orbital calculations.
Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
5.0 out of 5 stars
13 Feb 2008 | Teaching Materials | 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 non-derivative methods are discussed, as well as the...
Exploring Physical and Chemical control of molecular conductance: A computational study
01 Feb 2008 | Online Presentations | Contributor(s): Barry D. Dunietz
Dynamics on the Nanoscale: Time-domain ab initio studies of quantum dots, carbon nanotubes and molecule-semiconductor interfaces
01 Feb 2008 | Online Presentations | Contributor(s): Oleg Prezhdo
Device miniaturization requires an understanding of the dynamical response of materials on the nanometer scale. A great deal of experimental and theoretical work has been devoted to characterizing...
MIT Atomic Scale Modeling Toolkit
24 Jan 2008 | Tools | Contributor(s): daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley
Tools for Atomic Scale Modeling
Perspectives on Computational Quantum Chemistry
20 Dec 2007 | Online Presentations | Contributor(s): Martin P. Head-Gordon
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 Mathematics: Role, Impact, Challenges
20 Dec 2007 | Online Presentations | Contributor(s): Juan C. Meza
Excellence in Computer Simulation
19 Dec 2007 | Workshops | 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...
MCW07 Electronic Level Alignment at Metal-Molecule Contacts with a GW Approach
05 Sep 2007 | Online Presentations | 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...
MCW07 Modeling Charging-based Switching in Molecular Transport Junctions
05 Sep 2007 | Online Presentations | Contributor(s): Sina Yeganeh, Misha Galperin, Mark A. 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...
The basics of quantum Monte Carlo
4.5 out of 5 stars
18 Jun 2007 | Online Presentations | Contributor(s): Lucas Wagner, Jeffrey C Grossman, Jeffrey B. Neaton
Quantum Monte Carlo is a highly accurate method to approximately solve the Schrodinger equation. I explain quantum Monte Carlo in a way that should be accessible to someone who is somewhat...
Finite Size Scaling and Quantum Criticality
09 May 2007 | Online Presentations | 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...
Molecular Workbench: An Interface to the Molecular World
31 Aug 2006 | Downloads | Contributor(s): Charles Xie
The Molecular Workbench software is a free, open-source modeling and authoring program specifically designed for use in science education. Powered by a set of real-time molecular simulation...
Edmund Moses Ndip