Dynamics of Quantum Fluids: Path integral and Semiclassical Methods

21 May 2008 | Online Presentations | Contributor(s): Nancy Makri

The interplay of many-body nonlinear interactions and quantum mechanical effects such as zero-point motion or identical particle exchange symmetries lead to intriguing phenomena in low-temperature …

https://nanohub.org/resources/4584

"Ab Initio" Theory of Novel Micro and Nanolasers

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 …

https://nanohub.org/resources/4401

Matdcal

30 Jan 2008 | Tools | Contributor(s): Kirk H. Bevan

Non-equilibrium Green's Function Density Functional Theory Simulator

https://nanohub.org/resources/3942

UV/Vis Spectra simulator

04 Mar 2008 | Tools | Contributor(s): Baudilio Tejerina

This tool computes molecular electronic spectra.

https://nanohub.org/resources/4130

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 …

https://nanohub.org/resources/4143

CNDO/INDO

09 Oct 2007 | Tools | Contributor(s): Baudilio Tejerina, Jeff Reimers

Semi-empirical Molecular Orbital calculations.

https://nanohub.org/resources/3352

Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing

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 …

https://nanohub.org/resources/4035

Exploring Physical and Chemical control of molecular conductance: A computational study

31 Jan 2008 | Online Presentations | Contributor(s): Barry D. Dunietz

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https://nanohub.org/resources/3945

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 …

https://nanohub.org/resources/3951

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

https://nanohub.org/resources/3842

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 quantum …

https://nanohub.org/resources/3526

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 computational …

https://nanohub.org/resources/3721

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 …

https://nanohub.org/resources/3726

Computational Mathematics: Role, Impact, Challenges

20 Dec 2007 | Online Presentations | Contributor(s): Juan C. Meza

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 …

https://nanohub.org/resources/3701

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 density …

https://nanohub.org/resources/3094

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 …

https://nanohub.org/resources/3076

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 of …

https://nanohub.org/resources/2663

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 …

https://nanohub.org/resources/2616

Computational Chemistry: An Introduction to Molecular Dynamic Simulations

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 …

https://nanohub.org/resources/2088

QC-Lab

14 Feb 2006 | Tools | Contributor(s): Baudilio Tejerina

Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules

https://nanohub.org/resources/1035