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  1. 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...

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

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

  3. 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...

  4. 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

  5. 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...

  6. 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...

  7. Excellence in Computer Simulation

    19 Dec 2007 | Workshops | Contributor(s): Mark Lundstrom, Jeffrey B. Neaton, Jeffrey C Grossman

    Computational science is frequently labeled as a third branch of science - equal in standing with theory and experiment, and computational engineering is now an essential component of technology...

  8. 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...

  9. 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...

  10. The basics of quantum Monte Carlo

    15 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...

  11. 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...

  12. Molecular Workbench: An Interface to the Molecular World

    25 Jun 2006 | Downloads | Contributor(s): Charles Xie

    The Molecular Workbench software is a free, open-source modeling and authoring program specifically designed for use in science education. Powered by a set of real-time molecular simulation...

  13. Edmund Moses Ndip

  14. Baudilio Tejerina

    Since November 2004, Baudilio Tejerina manages the computer facilities of the Theory Group in the Department of Chemistry at Northwestern University. After receiving his PhD in Physical Chemistry..., a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.