Computational Methods: Multiscale Modeling

Presentations

• The Improvement of Length Scaling in the Hyperdynamics Method

  ORAL

  March 7, 2007, 8:00 AM – March 7, 2007, 8:12 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, 8:12 AM – March 7, 2007, 8:24 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, 8:24 AM – March 7, 2007, 8:36 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, 8:36 AM – March 7, 2007, 8:48 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, 8:48 AM – March 7, 2007, 9:00 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, 9:00 AM – March 7, 2007, 9:12 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, 9:12 AM – March 7, 2007, 9:24 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, 9:24 AM – March 7, 2007, 9:36 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, 9:36 AM – March 7, 2007, 9:48 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, 9:48 AM – March 7, 2007, 10:00 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, 10:00 AM – March 7, 2007, 10:12 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, 10:12 AM – March 7, 2007, 10:24 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, 10:24 AM – March 7, 2007, 10:36 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, 10:36 AM – March 7, 2007, 10:48 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, 10:48 AM – March 7, 2007, 11:00 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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