
"Ab Initio" Theory of Novel Micro and Nanolasers
19 May 2008   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 nonlinear systems in physics, there is surprisingly little predictive theory of lasing properties. Predicting lasing thresholds and output power far above threshold in...

Matdcal
30 Jan 2008   Contributor(s):: Kirk Bevan
Nonequilibrium Green's Function Density Functional Theory Simulator

UV/Vis Spectra simulator
04 Mar 2008   Contributor(s):: Baudilio Tejerina
This tool computes molecular electronic spectra.

Calculating Resonances Using a Complex Absorbing Potential
13 Mar 2008   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 computationally simple and efficient technique for calculating the complex Siegert energy of a resonance...

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

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...

Exploring Physical and Chemical control of molecular conductance: A computational study
31 Jan 2008   Contributor(s):: Barry D. Dunietz

Dynamics on the Nanoscale: Timedomain ab initio studies of quantum dots, carbon nanotubes and moleculesemiconductor interfaces
31 Jan 2008   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 the excitation, charge, spin, and vibrational dynamics in a variety of novel materials, including...

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