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"Ab Initio" Theory of Novel Micro and Nanolasers
0.0 out of 5 stars
19 May 2008 | Online Presentations | Contributor(s): A. Douglas Stone
While the laser is one of the most important inventions of the past century and one of the most interesting and controllable non-linear systems in physics, there is surprisingly little predictive...
30 Jan 2008 | Tools | Contributor(s): Kirk H. Bevan
Non-equilibrium Green's Function Density Functional Theory Simulator
UV/Vis Spectra simulator
04 Mar 2008 | Tools | Contributor(s): Baudilio Tejerina
This tool computes molecular electronic spectra.
Calculating Resonances Using a Complex Absorbing Potential
13 Mar 2008 | Online Presentations | Contributor(s): Robin Santra
The Siegert (or Gamow) wave function associated with a resonance state is exponentially divergent at large distances from the scattering target. A complex absorbing potential (CAP) provides a...
09 Oct 2007 | 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
31 Jan 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
31 Jan 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
15 Jan 2008 | Tools | Contributor(s): daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley
Tools for Atomic Scale Modeling
Finite Size Scaling and Quantum Criticality
02 Jan 2008 | Online Presentations | 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...
Excellence in Computer Simulation: Computational Materials
20 Dec 2007 | Online Presentations | 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...
Perspectives on Computational Quantum Chemistry
20 Dec 2007 | Online Presentations | Contributor(s): Martin P. Head-Gordon
Computational Mathematics: Role, Impact, Challenges
20 Dec 2007 | Online Presentations | Contributor(s): Juan C. Meza
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
23 Aug 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...
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...
Renormalization Group Theories of Strongly Interacting Electronic Structure
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...
Computational Chemistry: An Introduction to Molecular Dynamic Simulations
1.0 out of 5 stars
08 Dec 2006 | Teaching Materials | 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...
1.5 out of 5 stars
14 Feb 2006 | Tools | Contributor(s): Baudilio Tejerina
Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules