Tags: ab initio

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  1. MIT Atomic-Scale Modeling Toolkit

    15 Jan 2008 | | Contributor(s):: daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley

    Tools for Atomic-Scale Modeling

  2. Finite Size Scaling and Quantum Criticality

    02 Jan 2008 | | 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 systems, the finite size corresponds not to the spatial dimension but to the number of elements in...

  3. Excellence in Computer Simulation: Computational Materials

    20 Dec 2007 | | 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 science and engineering.

  4. Perspectives on Computational Quantum Chemistry

    20 Dec 2007 | | 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 science and engineering.

  5. Computational Mathematics: Role, Impact, Challenges

    20 Dec 2007 | | 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 science and engineering.

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

    05 Sep 2007 | | 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 functional theory (DFT). While this framework has proven relatively accurate for certain...

  7. MCW07 Modeling Charging-based Switching in Molecular Transport Junctions

    23 Aug 2007 | | Contributor(s):: Sina Yeganeh, , Mark 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 successful in predicting both hysteresis and NDR behavior, and the model is elaborated with image charge...

  8. Finite Size Scaling and Quantum Criticality

    09 May 2007 | | 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 condensed matter and atomic and molecular physics. In this field we have established an analogy between...

  9. Renormalization Group Theories of Strongly Interacting Electronic Structure

    20 Apr 2007 | | Contributor(s):: Garnet Chan, NCN at Northwestern University

    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 electronic correlation problems.Of particular theoretical interest are the construction of fast...

  10. Computational Chemistry: An Introduction to Molecular Dynamic Simulations

    08 Dec 2006 | | 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 computational project are discussed as well as the variety of different models that can be used. Because of...

  11. QC-Lab

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

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

  12. 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...

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