Focus Session: Simulation of Complex Materials II

Presentations

• Persistent Current and Drude Weight in Mesoscopic Rings

  ORAL

  March 14, 2006, 11:15 AM – March 14, 2006, 11:27 AM

  Authors

  • F. Carvalho Dias

    • University of Lisbon, Portugal

  • I.R. Pimentel

    • University of Lisbon, Portugal

  • M. Henkel

    • Universite Henri Poincare, Nancy I, France

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• Applying Time-dependent DMRG to Calculate the Conductance of Nanostructures

  ORAL

  March 14, 2006, 11:27 AM – March 14, 2006, 11:39 AM

  Authors

  • Khaled Al-Hassanieh

    • Oak Ridge National Laboratory, Oak Ridge TN, and University of Tennessee, Knoxville TN 37831

  • A. E. Feiguin

    • Kavli Institute for Theoretical Physics, University of California, Santa Barbara, CA 93106

  • J. A. Riera

    • Universidad Nacional de Rosario, Avenida Pellegrini 250,2000-Rosario, Argentina

  • C. A. B\"usser

    • Ohio University, Athens, OH 45701

  • E. Dagotto

    • Oak Ridge National Laboratory, Oak Ridge TN, and University of Tennessee, Knoxville TN 37831

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• Structural and electronic properties of solvated benzene and hexafluorobenzene from \textit{ab initio} simulations

  ORAL

  March 14, 2006, 11:39 AM – March 14, 2006, 11:51 AM

  Authors

  • Markus Allesch

    • Department of Theoretical and Computational Physics, Graz University of Technology, Austria, and Lawrence Livermore National Laboratory, Livermore, CA

  • Eric Schwegler

    • Lawrence Livermore National Laboratory
    • Lawrence Livermore National Lab
    • Lawrence Livermore National Laboratory, Livermore, CA 94550

  • Giulia Galli

    • University of California, Davis
    • University of California, Davis and Lawrence Livermore National Laboratory
    • UC Davis and LLNL
    • Department of Chemistry, University of California, Davis
    • Lawrence Livermore National Laboratory, Livermore, CA 94550 and University of California at Davis, Davis, CA 95616

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• Boron: do we know the ground state structure?

  COFFEE_KLATCH · Invited

  March 14, 2006, 11:51 AM – March 14, 2006, 12:27 PM

  Authors

  • Tadashi Ogitsu

    • Lawrence Livermore National Laboratory

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• First principles thermodynamics studies on the surface structures of Pt-alloy catalyst as a function of the surface segregation, co-adsorption and particle size

  ORAL

  March 14, 2006, 12:27 PM – March 14, 2006, 12:39 PM

  Authors

  • Byungchan Han

  • Gerbrand Ceder

    • M.I.T.
    • Massachusetts Institute of Technology
    • Department of Materials Science and Engineering, Massachusetts Institute of Technology

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• Structural and Vibrational Properties of Boron Nitride Analogues of Diamondoids

  ORAL

  March 14, 2006, 12:39 PM – March 14, 2006, 12:51 PM

  Authors

  • Steven L. Richardson

    • Howard University

  • Kyungwha Park

    • Virginia Polytechnic Institute and State University

  • Tunna Baruah

  • Mark R. Pederson

    • Naval Research Laboratory

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• High quality molecular dynamics simulation of carbon nanotubes in

  ORAL

  March 14, 2006, 12:51 PM – March 14, 2006, 1:03 PM

  Authors

  • Deyu Lu

  • Yan Li

  • Umberto Ravaioli

    • Beckman Institute, University of Illinois at Urbana-Champaign

  • Giancarlo Cicero

    • Istituto Superiore Mario Boella, Italy

  • Giulia Galli

    • Chemistry department, University of California, Davis

  • Klaus Schulten

    • Beckman Institute, University of Illinois at Urbana-Champaign

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• Realistic, quantitative descriptions of electron-transfer reactions: diabatic free-energy surfaces from first-principles molecular dynamics

  ORAL

  March 14, 2006, 1:03 PM – March 14, 2006, 1:15 PM

  Authors

  • P. H.-L. Sit

    • Department of Physics, Massachusetts Institute of Technology

  • M. Cococcioni

    • Department of Materials Science and Engineerig, MIT
    • Department of Materials Science and Engineering, Massachusetts Institute of Technology

  • Nicola Marzari

    • Department of Materials Science and Engineering, MIT, Cambridge, MA, USA
    • DMSE, Massachusetts Institute of Technology
    • Department of Materials Science and Engineering, Massachusetts Institute of Technology
    • Department of Materials Science and Engineering and Institute for Soldier Nanotechnologies, MIT
    • MIT

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• Role of Interfaces and Effect of Impurities in Nitride-based Superhard Nanocomposites

  ORAL

  March 14, 2006, 1:15 PM – March 14, 2006, 1:27 PM

  Authors

  • Hao Shiqiang

    • The University of Sydney

  • Bernard Delley

    • Paul-Scherrer-Institut
    • Paul-Scherrer-Institut (PSI)

  • Catherine Stampfl

    • The University of Sydney
    • School of Physics, The University of Sdyney
    • School of Physics, the University of Sydney, Australia

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• Spectral functions of fullerene molecules and solids

  ORAL

  March 14, 2006, 1:27 PM – March 14, 2006, 1:39 PM

  Authors

  • Fei Lin

  • Erik Sorensen

  • Catherine Kallin

    • Department of Physics and Astronomy, McMaster University, Hamilton, Ontario, Canada L8S 4M1

  • John Berlinsky

    • McMaster University

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• Static Polarizabilities of Nanoclusters

  ORAL

  March 14, 2006, 1:39 PM – March 14, 2006, 1:51 PM

  Authors

  • Hye-Young Kim

  • Jorge Sofo

    • Physics Department, The Pennsylvania State University, University Park, PA
    • Department of Physics, The Pennsylvania State University

  • Darrell Velegol

    • Chemical Engineering Department, The Pennsylvania State University, University Park, PA

  • Milton Cole

    • Penn State University
    • Physics Department, The Pennsylvania State University, University Park, PA

  • Gautam Mukhopadhyay

    • Physics Department, Indian Institute of Technology-Bombay, India

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