Focus Session: Novel Computational Algorithms II

Presentations

• Optimization of Large Scale Matrix Computations for Multi-length Scale Structured Matrices

  COFFEE_KLATCH · Invited

  March 14, 2006, 8:00 AM – March 14, 2006, 8:36 AM

  Authors

  • Zhaojun Bai

    • University of California, Davis

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• Equilibration of walkers and correlation of samples in QMC simulations

  ORAL

  March 14, 2006, 8:36 AM – March 14, 2006, 8:48 AM

  Authors

  • D. Nissenbaum

  • B. Barbiellini

  • A. Bansil

    • Northeastern U.

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• Configuration Space Renormalization (CSR): a study of fractional quantization of charge in a dual-edge fractional quantum Hall system.

  ORAL

  March 14, 2006, 8:48 AM – March 14, 2006, 9:00 AM

  Authors

  • Eugene Tsiper

    • George Mason University and Naval Research Lab, Washington DC

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• New eigensolvers and preconditioners for large scale nanoscience simulations

  ORAL

  March 14, 2006, 9:00 AM – March 14, 2006, 9:12 AM

  Authors

  • Andrew Canning

  • Osni Marques

  • Lin-Wang Wang

  • Christof Voemel

    • CRD, Lawrence Berkeley National Laboratory

  • Stanimire Tomov

  • Julien Langou

    • University of Tennessee

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• Turbocharging time-dependent density-functional theory with Lanczos chains

  COFFEE_KLATCH · Invited

  March 14, 2006, 9:12 AM – March 14, 2006, 9:48 AM

  Authors

  • Stefano Baroni

    • SISSA and Democritos National Simulation Center

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• Large-Scale First-Principles Molecular Dynamics Simulations on the BlueGene/L Computer

  ORAL

  March 14, 2006, 9:48 AM – March 14, 2006, 10:00 AM

  Authors

  • Francois Gygi

    • University of California Davis
    • UC Davis, Davis, CA 95616
    • University of California Davis, Davis, CA 95616

  • Erik W. Draeger

    • Lawrence Livermore National Laboratory, Livermore, CA 94551

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• Linear Scaling First-Principles Molecular Dynamics with Plane Waves accuracy

  ORAL

  March 14, 2006, 10:00 AM – March 14, 2006, 10:12 AM

  Authors

  • Jean-Luc Fattebert

    • Lawrence Livermore National Laboratory, Livermore, CA 94551

  • Francois Gygi

    • University of California Davis
    • UC Davis, Davis, CA 95616
    • University of California Davis, Davis, CA 95616

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• Basis set limit and systematic errors in local-orbital based all-electron DFT

  ORAL

  March 14, 2006, 10:12 AM – March 14, 2006, 10:24 AM

  Authors

  • V. Blum

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

  • J\"org Behler

  • Ralf Gehrke

  • Karsten Reuter

  • Matthias Scheffler

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

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• Iterative Optimized Effective Potential and Exact Exchange Calculations at Finite Temperature

  ORAL

  March 14, 2006, 10:24 AM – March 14, 2006, 10:36 AM

  Authors

  • N.A. Modine

    • Sandia National Laboratories

  • R.A. Lippert

    • MIT Department of Mathematics

  • A.F. Wright

  • R.P. Muller

  • M.P. Sears

  • A.E. Mattsson

  • M.P. Desjarlais

    • Sandia National Laboratories

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• Towards an exact treatment of exchange and correlation in materials: Application to CO adsorption at tran\-sition-metal surfaces

  ORAL

  March 14, 2006, 10:36 AM – March 14, 2006, 10:48 AM

  Authors

  • Matthias Scheffler

    • Fritz-Haber-Institut, Berlin, Germany
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany
    • Fritz-Haber Institut der Max-Planck-Gesellschaft, Berlin, Germany

  • Qing Miao Hu

  • Karsten Reuter

    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany

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• Efficient Method for Electron-Phonon Coupling in Molecules and Nanoscale Systems

  ORAL

  March 14, 2006, 10:48 AM – March 14, 2006, 11:00 AM

  Authors

  • Ben Powell

    • University of Queensland, Brisbane, Queensland 4072, Australia

  • Mark Pederson

    • Naval Research Laboratory

  • Tunna Baruah

    • University of Texas at El Paso
    • University of Texas El Paso

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