Classical and Quantum Molecular Dynamics

Presentations

• Structure and Dynamics of Shock-Induced Nanobubble Collapse in Water

  ORAL

  March 24, 2011, 2:30 PM – March 24, 2011, 2:42 PM

  Authors

  • Mohammad Vedadi

    • University of Southern California

  • Amit Choubey

    • University of Southern California

  • Ken-ichi Nomura

    • University of Southern California

  • Rajiv Kalia

    • University of Southern California

  • Aiichiro Nakano

    • University of Southern California

  • Priya Vashishta

    • University of Southern California

  • Adri van Duin

    • Pennsylvania State University
    • Penn State University

  View abstract →

• Thermal conductivity of ultra high temperature ceramics (UHTC) $ZrB_2$ and $HfB_2$ from atomistic simulations

  ORAL

  March 24, 2011, 2:42 PM – March 24, 2011, 2:54 PM

  Authors

  • John Lawson

    • NASA Ames Research Center

  • Murray Daw

    • Clemson University

  • Charles Bauschlicher

    • NASA Ames Research Center

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• A robust and monotonically convergent iterative algorithm for solving the Kohn-Sham equations in metallic systems

  ORAL

  March 24, 2011, 2:54 PM – March 24, 2011, 3:06 PM

  Authors

  • Jean-Luc Fattebert

    • Lawrence Livermore National Laboratory

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• Molecular Dynamics with Quantum Fluctuations

  ORAL

  March 24, 2011, 3:06 PM – March 24, 2011, 3:18 PM

  Authors

  • Ionut Georgescu

    • University of California, Irvine

  • Jason Deckman

    • University of California, Irvine

  • Vladimir Mandelshtam

    • University of California, Irvine

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• Biased Monte Carlo technique to accelerate Molecular Dynamics simulations of rare events

  ORAL

  March 24, 2011, 3:18 PM – March 24, 2011, 3:30 PM

  Authors

  • Pratyush Tiwary

    • Department of Applied Physics and Materials Science, Caltech

  • Axel van de Walle

    • California Institute of Technology
    • Department of Applied Physics and Materials Science, Caltech
    • Dept. of Applied Physics and Materials Science, California Institute of Technology

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• Ab initio molecular dynamics simulations using a Chebyshev-filtered subspace iteration technique for modeling amorphous silicon dioxide

  ORAL

  March 24, 2011, 3:30 PM – March 24, 2011, 3:42 PM

  Authors

  • Minjung Kim

    • University of Texas

  • Khoonghong Khoo

    • University of Texas

  • James R. Chelikowsky

    • University of Texas
    • University of Texas at Austin
    • UT Austin

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• Molecular Dynamics simulations of Carbon-Oxygen mixtures in the Core of White Dwarf Stars

  ORAL

  March 24, 2011, 3:42 PM – March 24, 2011, 3:54 PM

  Authors

  • Andre da Silva Schneider

    • Indiana University

  • Joe Hughto

    • Indiana University

  • Charles Horowitz

    • Indiana University

  • Don Berry

    • Indiana University

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• Diffusion in Yukawa Crystals in White Dwarfs and Neutron Stars

  ORAL

  March 24, 2011, 3:54 PM – March 24, 2011, 4:06 PM

  Authors

  • Joe Hughto

    • Indiana University

  • Charles Horowitz

    • Indiana University

  • Andre da Silva Schneider

    • Indiana University

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• MD Simulations of the Breaking Strain of Coulomb Crystals in Neutron Stars: Star mountains and gravitational waves

  ORAL

  March 24, 2011, 4:06 PM – March 24, 2011, 4:18 PM

  Authors

  • Charles Horowitz

    • Indiana University

  • Joe Hughto

  • Andre Schneider

  • Don Berry

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• Tracer Diffusion for Rough Hard Spheres

  ORAL

  March 24, 2011, 4:18 PM – March 24, 2011, 4:30 PM

  Authors

  • Olga Kravchenko

    • UBC

  • Mark Thachuk

    • UBC

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• Solvation and thermal effects on the optical properties of naturaldyes: a case study on the flavylium cyanin

  ORAL

  March 24, 2011, 4:30 PM – March 24, 2011, 4:42 PM

  Authors

  • Arrigo Calzolari

    • Istituto Nanoscienze CNR-NANO-S3
    • CNR-IOM

  • Baris Malcioglu

    • SISSA, Trieste IT

  • Ralph Gebauer

    • ICTP, Trieste, IT

  • Daniele Varsano

    • Univ. ``La Sapienza,'' Rome IT

  • Stefano Baroni

    • SISSA, Trieste IT
    • SISSA and CNR-IOM DEMOCRITOS - Trieste, Italy
    • CNR, Istituto Officina dei Materiali and SISSA, Trieste

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• ABSTRACT WITHDRAWN

  March 24, 2011, 4:42 PM – March 24, 2011, 4:54 PM

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• Model inter-atomic potential for Cu-Zr system generated using a multicanonical simulation combined with a first-principles calculation

  ORAL

  March 24, 2011, 4:54 PM – March 24, 2011, 5:06 PM

  Authors

  • Yoshihide Yoshimoto

    • Department of Applied Mathematics and Physics, Graduate School of Engineering, Tottori University

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