Computational Methods: Multiscale Modeling

Presentations

• The Improvement of Length Scaling in the Hyperdynamics Method

  ORAL

  March 7, 2007, 6:00 AM – March 7, 2007, 6:12 AM

  Authors

  • Soo Young Kim

    • Theoretical Division, Los Alamos National Laboratory

  • Arthur Voter

    • Theoretical Division, Los Alamos National Laboratory

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• Finding the minimum-energy atomic configuration in large multi-atom structures: Genetic Algorithm versus the Virtual-Atom Approach

  ORAL

  March 7, 2007, 6:12 AM – March 7, 2007, 6:24 AM

  Authors

  • Mayeul d'Avezac

    • National Renewable Energy Lab

  • Alex Zunger

    • National Renewable Energy Laboratory, Golden, Colorado 80401
    • National Renewable Energy Lab
    • National Renewable Energy Lab., Golden, CO 80401
    • National Renewable Energy Laboratory, Golden, CO 80401
    • National Renewable Energy Laboratory

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• The global space-group optimization approach to crystal structure prediction

  ORAL

  March 7, 2007, 6:24 AM – March 7, 2007, 6:36 AM

  Authors

  • Giancarlo Trimarchi

  • Alex Zunger

    • National Renewable Energy Laboratory, Golden, CO 80401
    • National Renewable Energy Lab., Golden, CO 80401
    • NREL, Golden, CO 80401

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• Quantifying cluster expansions in multicomponent systems:\ Precise expansions from noisy databases

  ORAL

  March 7, 2007, 6:36 AM – March 7, 2007, 6:48 AM

  Authors

  • Alejandro Diaz-Ortiz

    • Max Planck Institute for Metals Research

  • Helmut Dosch

    • Max Planck Institute for Metals Research

  • Ralf Drautz

    • Department of Materials, University of Oxford

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• Diffusion, coarsening and plasticity in alloys using the phase field crystal model

  ORAL

  March 7, 2007, 6:48 AM – March 7, 2007, 7:00 AM

  Authors

  • Pak Yuen Chan

    • University of Illinois at Urbana-Champaign

  • Jonathan Dantzig

    • University of Illinois at Urbana-Champaign

  • Nigel Goldenfeld

    • University of Illinois at Urbana-Champaign

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• Rapid First-Principles Design Estimates of Alloy Order-Disorder Temperatures

  ORAL

  March 7, 2007, 7:00 AM – March 7, 2007, 7:12 AM

  Authors

  • Teck L. Tan

  • Nikolai Zarkevich

  • Duane Johnson

    • Department of Materials Science and Engineering and the Frederick Seitz Materials Research Laboratory, University of Illinois at Urbana-Champaign
    • Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, 1304 W. Green St. Urbana, IL 68101.
    • University of Illinois at Urbana-Champaign
    • Materials Science \& Engineering, UIUC

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• Molecular Dynamics Simulations of Interface Failure

  ORAL

  March 7, 2007, 7:12 AM – March 7, 2007, 7:24 AM

  Authors

  • Martina E. Bachlechner

    • Physics Department, West Virginia University

  • Deng Cao

  • Robert H. Leonard

    • Physics Department, West Virginia University

  • Eli T. Owens

    • Physics Department, West Virginia University

  • Wm. Trevor Swan, III

  • Samuel C. Ducatman

    • Physics Department, West Virginia University

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• Spatial Stratification of Order As Used in Failure Analysis

  ORAL

  March 7, 2007, 7:24 AM – March 7, 2007, 7:36 AM

  Authors

  • Robert H. Leonard

    • Physics Department, West Virginia University

  • Martina E. Bachlechner

    • Physics Department, West Virginia University

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• Non-equilibrium Molecular Dynamics Study of the Thermal Resistance at the Interface Between Two Materials

  ORAL

  March 7, 2007, 7:36 AM – March 7, 2007, 7:48 AM

  Authors

  • John Lyver IV

    • Computational Materials Science Center, George Mason University, Fairfax, VA 22030

  • Estela Blaisten-Barojas

    • Computational Materials Science Center, George Mason University, Fairfax, VA 22030

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• Graded-Sequence-of-Approximations: Quantum Mechanical Forces for Molecular Dynamics

  ORAL

  March 7, 2007, 7:48 AM – March 7, 2007, 8:00 AM

  Authors

  • Keith Runge

    • Quantum Theory Project, University of Florida

  • DeCarlos E. Taylor

    • US Army Research Lab

  • V. V. Karasiev

    • Quantum Theory Project, University of Florida

  • S. B. Trickey

    • QTP, Dept. Physics, U. Florida
    • Quantum Theory Project, University of Florida

  • Frank E. Harris

    • QTP, U. of Florida and Dept. of Physics, U. of Utah
    • Quantum Theory Project, University of Florida

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• Incoporating Existing Large Applications in the PUPIL System: Amber

  ORAL

  March 7, 2007, 8:00 AM – March 7, 2007, 8:12 AM

  Authors

  • S. B. Trickey

    • QTP, Dept. Physics, U. Florida
    • Quantum Theory Project, University of Florida

  • Juan Torras Costa

    • U. Politecnica de Catalunya

  • Gustavo de Miranda Seabra

    • QTP, Dept. Chem., U. Florida

  • Adrian Roitberg

    • QTP, Dept. Chem., U.Florida

  • E. Deumens

    • QTP and HPC Center, U. Florida

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• Concepts of Multi-Scale Modeling

  ORAL

  March 7, 2007, 8:12 AM – March 7, 2007, 8:24 AM

  Authors

  • A. Mallik

    • University of Arizona

  • K. Runge

  • James Dufty

    • University of Florida
    • Department of Physics, University of Florida

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• Quasi-continuum orbital-free density-functional theory (QC-OFDFT)

  ORAL

  March 7, 2007, 8:24 AM – March 7, 2007, 8:36 AM

  Authors

  • Kaushik Bhattacharya

    • California Institute of Technology

  • Vikram Gavini

    • California Institute of Technology

  • Michael Ortiz

    • California Institute of Technology

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• First-passage Monte Carlo for simulations of alloy microstructure

  ORAL

  March 7, 2007, 8:36 AM – March 7, 2007, 8:48 AM

  Authors

  • Aleksandar Donev

    • Lawrence Livermore National Laboratory

  • Vasily Bulatov

    • Lawrence Livermore National Laboratory

  • Tomas Oppelstrup

    • Lawrence Livermore National Laboratory

  • Malvin Kalos

    • Lawrence Livermore National Laboratory

  • George Gilmer

    • Lawrence Livermore National Laboratory

  • Babak Sadigh

    • Lawrence Livermore National Laboratory

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• Adaptive Resolution in Molecular Dynamics Simulations

  ORAL

  March 7, 2007, 8:48 AM – March 7, 2007, 9:00 AM

  Authors

  • Matej Praprotnik

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

  • Luigi Delle Site

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

  • Kurt Kremer

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

  • Silvina Matysiak

    • Department of Chemistry, Rice University, 6100 Main Street, Houston, Texas 77005

  • Cecilia Clementi

    • Department of Chemistry, Rice University, 6100 Main Street, Houston, Texas 77005

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