Focus Session: Simulation of Complex Materials III

Presentations

• Integrated Density of States Lloyd's Formula for Disordered Alloys with Short-Range Order via a KKR-based Dynamical Cluster Approximation

  ORAL

  March 14, 2006, 2:30 PM – March 14, 2006, 2:42 PM

  Authors

  • D. A. Biava

  • Subhradip Ghosh

  • W. A. Shelton

  • D. D. Johnson

    • Physics and Materials Science and Engineering, University of Illinois Urbana Champaign

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• New modeling approach for the deformation of fractal hierarchical structures.

  ORAL

  March 14, 2006, 2:42 PM – March 14, 2006, 2:54 PM

  Authors

  • Catalin R. Picu

    • Mechanical, Aerospace and Nuclear Engineering
    • Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute

  • Monica Soare

    • Rensselaer Polytechnic Institute

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• Medium-Range Structural Properties of Vitreous Germania Obtained through First-Principles Analysis of Vibrational Spectra

  ORAL

  March 14, 2006, 2:54 PM – March 14, 2006, 3:06 PM

  Authors

  • Paolo Umari

  • Luigi Giacomazzi

  • Alfredo Pasquarello

    • Ecole Polytechnique F\'ed\'erale de Lausanne (EPFL), Institute of Theoretical Physics, CH-1015 Lausanne
    • Ecole Polytechnique F\'ed\'erale de Lausanne

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• Predicting complex ground state structures from first principles: genetic algorithm for finding accurate coarse-grained Hamiltonians

  COFFEE_KLATCH · Invited

  March 14, 2006, 3:06 PM – March 14, 2006, 3:42 PM

  Authors

  • V. Blum

    • Fritz-Haber-Institut, Faradayweg 4-6, 14195 Berlin, Germany

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• Accurate prediction of x-ray absorption spectra using density functional theory

  ORAL

  March 14, 2006, 3:42 PM – March 14, 2006, 3:54 PM

  Authors

  • Giulia Galli

  • David Prendergast

    • Lawrence Livermore National Laboratory

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• A First-principles Investigation of Superprotonic Activity in CsHSO$_4$

  ORAL

  March 14, 2006, 3:54 PM – March 14, 2006, 4:06 PM

  Authors

  • Brandon Wood

    • MIT

  • Nicola Marzari

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• First-principles study of the Hume-Rothery electron concentration rule in Al-Cu-(Fe,Ru)-Si 1/1-cubic approximants

  ORAL

  March 14, 2006, 4:06 PM – March 14, 2006, 4:18 PM

  Authors

  • Ryoji Asahi

    • Toyota Central R\&D Labs., Inc.

  • O.Y. Kontsevoi

    • Northwestern University

  • U. Mizutani

    • Toyota Phys.\&Chem. Res. Inst.

  • T. Takeuchi

    • Nagoya University

  • A.J. Freeman

    • Northwestern University

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• High-precision mixed-space cluster expansion for Cu-rich Cu-Pd alloys: Explaining the "$L1_2" phase

  ORAL

  March 14, 2006, 4:18 PM – March 14, 2006, 4:30 PM

  Authors

  • S. B\"arthlein

  • S. M\"uller

    • Universit\"at Erlangen-N\"urnberg, Germany

  • G.L.W. Hart

    • Northern Arizona University, Flagstaff, Arizona 86011-6010

  • A. Zunger

    • National Renewable Energy Lab, Golden, Colorado 80401

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• Nanoscale Patterning of L1$_{2}$ Chemical Order in Ni$_{3}$Al Alloy Processed by Energetic Ions

  ORAL

  March 14, 2006, 4:30 PM – March 14, 2006, 4:42 PM

  Authors

  • Jia Ye

  • Youhong Li

  • Robert Averback

  • Pascal Bellon

  • Jianmin Zuo

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• Maximally fast coarsening algorithms

  ORAL

  March 14, 2006, 4:42 PM – March 14, 2006, 4:54 PM

  Authors

  • Mowei Cheng

    • Center for Theoretical and Computational Materials Science, National Institute of Standards and Technology

  • Andrew Rutenberg

    • Department of Physics and Atmospheric Science, Dalhousie University

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• Mesoscopic modeling of the response of human dental enamel to mid-infrared radiation

  ORAL

  March 14, 2006, 4:54 PM – March 14, 2006, 5:06 PM

  Authors

  • Ana Vila Verde

    • Department of Chemical Engineering, Penn State University

  • Marta Ramos

    • Department of Physics, University of Minho, Portugal

  • Marshall Stoneham

    • Centre for Materials Research, Department of Physics and Astronomy, University College London, UK
    • University College London, U.K.
    • University College London

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• The isotope effect in the ferroelectric phase transition of KDP using {\it ab-initio} path intergal simulations

  POSTER

  March 14, 2006, 5:06 PM – March 14, 2006, 5:18 PM

  Authors

  • Varadharajan Srinivasan

  • Roberto Car

    • Department of Chemistry, Princeton University
    • Princeton University - Department of Chemistry
    • Princeton University, Princeton, NJ 08544, US
    • Princeton University

  • Daniel Sebastiani

    • Max Planck Institute for Polymer Research, Ackermannweg 10 / 55128 Mainz, Germany

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