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Forces That Govern Life: On the Way to Understanding Intermolecular Interactions
20 Jul 2017 | Online Presentations | Contributor(s): Lyudmila V. Slipchenko
This talk will overview our recent work on the Effective Fragment Potential (EFP) method. EFP is a model potential designed for describing non-covalent interactions. The absence of fitted...
Atomistic Simulations of Materials Chemistry: From Nanoelectronics to Energetics
07 Apr 2015 | Online Presentations | Contributor(s): Alejandro Strachan
Presentation slides with embedded videos are available for download. Please see the Support Docs tab.
Chemistry of Transition Metal Alloy Nanoparticles with Desired Phase Properties
20 Jun 2011 | Online Presentations | Contributor(s): Lichang Wang
In this presentation, I will discuss the results of two alloy nanoparticles, PtAu and PtVFe. I will also present the synergetic results of unraveling PtVFe nanoparticles by coupling computational...
Energy and Nanoscience A More Perfect Union
29 Mar 2009 | Online Presentations | Contributor(s): Mark A. Ratner
Huge problems of energy and sustainability confront the science/engineering community, mankind, and our planet. The energy problem comes in many dimensions, including supply, demand, conservation,...
Ionic Selectivity in Channels: complex biology created by the balance of simple physics
3.5 out of 5 stars
05 Jun 2008 | Online Presentations | Contributor(s): Bob Eisenberg
An important class of biological molecules—proteins called ionic channels—conduct ions (like Na+ , K+ , Ca2+ , and Cl− ) through a narrow tunnel of fixed charge (‘doping’). Ionic channels...
Dynamics of Quantum Fluids: Path integral and Semiclassical Methods
0.0 out of 5 stars
22 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...
Calculating Resonances Using a Complex Absorbing Potential
14 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...
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...
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
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
5.0 out of 5 stars
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...