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Tags: ab initio

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Online Presentations

  • 8.7 Ranking Yeganeh: MCW07 Modeling Charging-based ...

    MCW07 Modeling Charging-based Switching in Molecular Transport Junctions

    Type Online Presentations
    Contributor(s) Sina Yeganeh, Misha Galperin, Mark A. Ratner
    Date 05 Sep. 2007
    Avg. Rating 5.0 out of 5 stars  (1)
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    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 ...

  • 7.2 Ranking Schwegler: Excellence in Computer Simulation: ...

    Excellence in Computer Simulation: Computational Materials

    Type Online Presentations
    Contributor(s) Eric Schwegler
    Date 20 Dec. 2007
    Avg. Rating 0.0 out of 5 stars  (0)
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    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 science and engineering.

  • 7.2 Ranking Head-Gordon: Perspectives on Computational ...

    Perspectives on Computational Quantum Chemistry

    Type Online Presentations
    Contributor(s) Martin P. Head-Gordon
    Date 20 Dec. 2007
    Avg. Rating 0.0 out of 5 stars  (0)
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    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 science and engineering.

  • 7.1 Ranking Neaton: MCW07 Electronic Level Alignment ...

    MCW07 Electronic Level Alignment at Metal-Molecule Contacts with a GW Approach

    Type Online Presentations
    Contributor(s) Jeffrey B. Neaton
    Date 05 Sep. 2007
    Avg. Rating 0.0 out of 5 stars  (0)
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    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 functional theory (DFT). While this framework has proven relatively accurate for certain systems, ...

  • 6.3 Ranking Prezhdo: Dynamics on the Nanoscale: ...

    Dynamics on the Nanoscale: Time-domain ab initio studies of quantum dots, carbon nanotubes and molecule-semiconductor interfaces

    Type Online Presentations
    Contributor(s) Oleg Prezhdo, NCN SLC@Northwestern
    Date 01 Feb. 2008
    Avg. Rating 0.0 out of 5 stars  (0)
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    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 ...

  • 6.2 Ranking Stone: "Ab Initio" Theory of ...

    "Ab Initio" Theory of Novel Micro and Nanolasers

    Type Online Presentations
    Contributor(s) A. Douglas Stone
    Date 19 May. 2008
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    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 theory of lasing properties. Predicting lasing thresholds and output power far above threshold in the ...

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Teaching Materials

  • 10.0 Ranking Lair: Computational Chemistry: An ...

    Computational Chemistry: An Introduction to Molecular Dynamic Simulations

    Type Teaching Materials
    Contributor(s) Shalayna Lair
    Date 13 Dec. 2006
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    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 ...

  • 10.0 Ranking Grossman: Computational Nanoscience, Lecture ...

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

    Type Teaching Materials
    Contributor(s) Jeffrey C Grossman, Elif Ertekin
    Date 13 Feb. 2008
    Avg. Rating 5.0 out of 5 stars  (1)
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    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 importance of the starting guess and how to find or generate good initial structures. We also briefly ...

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