"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

BNC Annual Research Review: An Introduction to PRISM and MEMS Simulation

04 Jun 2008 | Online Presentations | Contributor(s): Jayathi Murthy

This presentation is part of a collection of presentations describing the projects, people, and capabilities enhanced by research performed in the Birck Center, and a look at plans for the upcoming …

https://nanohub.org/resources/4717

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

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

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

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

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

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

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

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

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

MSE 597G Lecture 6: Interatomic potentials III

12 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

Reactive force fields, Parameterization of interatomic potentials

https://nanohub.org/resources/5778

OPV: Large Scale Ab Initio Simulation for Charge Transport in Disordered Organic Systems

31 Jan 2011 | Online Presentations | Contributor(s): Lin-Wang Wang

This presentation was part of the "Organic Photovoltaics: Experiment and Theory" workshop at the 2010 Users' Meeting of the Molecular Foundry and the National Center for Electron Microscopy, both …

https://nanohub.org/resources/10500

OPV: Time Domain Ab Initio Studies of Organic-Inorganic Composites for Solar Cells

31 Jan 2011 | Online Presentations | Contributor(s): Oleg Prezhdo

This presentation was part of the "Organic Photovoltaics: Experiment and Theory" workshop at the 2010 Users' Meeting of the Molecular Foundry and the National Center for Electron Microscopy, both …

https://nanohub.org/resources/10507

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

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

Ripples and Warping of Graphene: A Theoretical Study

19 May 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare

We use first-principles density functional theory based analysis to understand formation of ripples in graphene and related 2-D materials. For an infinite graphene, we show that ripples are linked …

https://nanohub.org/resources/9010

Tutorial 1: Atomistic Material Science - ab initio simulations of materials

25 Aug 2011 | Online Presentations | Contributor(s): Alejandro Strachan

This lecture introduces first principles electronic structure calculations of materials properties. It describes the approximations made to the many-body Schrodinger equation in Hartree Fock and …

https://nanohub.org/resources/11917

Tutorial 3b: Materials Simulation by First-Principles Density Functional Theory II

09 Sep 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare

This lecture is part of the 2010 NCN@Purdue Summer School: Electronics from the Bottom Up. “Electronics from the Bottom Up” is an educational initiative designed to bring a new perspective to …

https://nanohub.org/resources/9684