Classical and Quantum Molecular Dynamics

Presentations

• Accelerating Orbital-Free DFT Calculation with a heterogeneous multi-core system

  ORAL

  March 17, 2010, 8:00 AM – March 17, 2010, 8:12 AM

  Authors

  • Masaru Aoki

    • Shizuoka Sangyo Univ., Japan
    • Shizuoka Sangyo University, JAPAN

  • Hidekazu Tomono

    • Meiji Univ., Japan
    • Meiji University, JAPAN

  • Kazuo Tsumuraya

    • Meiji University, Japan
    • Meiji Univ., Japan
    • Meiji University, JAPAN

  View abstract →

• Stochastic Quantum Molecular Dynamics

  ORAL

  March 17, 2010, 8:12 AM – March 17, 2010, 8:24 AM

  Authors

  • Heiko Appel

    • University of California, San Diego

  • Massimiliano Di Ventra

    • University of California, San Diego
    • Department of Physics, University of California, San Diego
    • UCSD

  View abstract →

• The Phonostat: Thermostating Phonons in Molecular Dynamics Simulations

  ORAL

  March 17, 2010, 8:24 AM – March 17, 2010, 8:36 AM

  Authors

  • Rajamani Raghunathan

    • DMSE, MIT, Cambridge, MA02139

  • Alex P. Greaney

    • DMSE, MIT, Cambridge, MA02139

  • Jeffrey C. Grossman

    • DMSE, MIT, Cambridge, MA02139

  View abstract →

• Gaussian Molecular Dynamics in Imaginary and Real Time

  ORAL

  March 17, 2010, 8:36 AM – March 17, 2010, 8:48 AM

  Authors

  • Ionut Georgescu

    • University of California, Irvine

  • Vladimir Mandelshtam

    • University of California, Irvine

  View abstract →

• Interatomic Potentials for Ultra High Temperature Ceramics (UHTC): ZrB2 and HfB2

  ORAL

  March 17, 2010, 8:48 AM – March 17, 2010, 9:00 AM

  Authors

  • John Lawson

    • NASA Ames Research Center

  • Murray Daw

    • Clemson University

  • Charles Bauschlicher

    • NASA Ames Research Center

  View abstract →

• A polarisable atomistic force-field for alumina parametrised using density functional theory

  ORAL

  March 17, 2010, 9:00 AM – March 17, 2010, 9:12 AM

  Authors

  • Joanne Sarsam

    • Department of Materials and Department of Physics, Imperial College London

  • Mike Finnis

    • Imperial College London
    • Department of Materials and Department of Physics, Imperial College London

  • Paul Tangney

    • Department of Materials and Department of Physics, Imperial College London
    • Imperial College

  View abstract →

• Development of an interatomic potential for aluminum oxynitride

  ORAL

  March 17, 2010, 9:12 AM – March 17, 2010, 9:24 AM

  Authors

  • N. Scott Weingarten

    • U. S. Army Research Laboratory

  • Iskander G. Batyrev

    • U. S. Army Research Laboratory

  • Betsy M. Rice

    • U. S. Army Research Laboratory

  View abstract →

• A Molecular Dynamics Study of Water Confined Between Hydrophobic Plates

  ORAL

  March 17, 2010, 9:24 AM – March 17, 2010, 9:36 AM

  Authors

  • Josh Layfield

    • Virginia Tech

  • Diego Troya

    • Virginia Tech

  View abstract →

• Study of metal oxide nanostructures using molecular dynamics simulation

  ORAL

  March 17, 2010, 9:36 AM – March 17, 2010, 9:48 AM

  Authors

  • Wun Chet Davy Cheong

    • Institute of Materials Research and Engineering, A*STAR

  View abstract →

• Dynamics of SiO$_2$: A Computer Simulation

  ORAL

  March 17, 2010, 9:48 AM – March 17, 2010, 10:00 AM

  Authors

  • Landon Chambers

    • The Pennsylvania State University, USA

  • Katharina Vollmayr-Lee

    • Department of Physics and Astronomy, Bucknell University
    • Bucknell University

  • Robin Bjorkquist

    • Reed College

  View abstract →

• Hybrid QM/MM simulations of liquids with molecule exchange

  ORAL

  March 17, 2010, 10:00 AM – March 17, 2010, 10:12 AM

  Authors

  • Noam Bernstein

    • Naval Research Laboratory

  • Csilla Varnai

    • University of Cambridge

  • Ivan Solt

    • Hungarian Academy of Sciences

  • Monika Fuxreiter

    • Hungarian Academy of Sciences

  • Gabor Csanyi

    • University of Cambridge

  View abstract →

• ABSTRACT WITHDRAWN

  March 17, 2010, 10:12 AM – March 17, 2010, 10:24 AM

  View abstract →

• High-resolution O(N) DFT method and its application to large-scale nanowire simulations

  ORAL

  March 17, 2010, 10:24 AM – March 17, 2010, 10:36 AM

  Authors

  • Jean-Luc Fattebert

    • Lawrence Livermore National Laboratory

  • Sebastien Hamel

    • Lawrence Livermore National Lab
    • LLNL
    • Lawrence Livermore National Laboratory

  • Giulia Galli

    • Dept. of Chemistry and Dept. of Physics, UC Davis
    • Department of Chemistry and Department of Physics, University of California Davis
    • Dept of Chemistry \& Dept Physics, UC Davis
    • Department of Chemistry and Department of Physics, UC Davis, USA
    • Department of Chemistry and Department of Physics, University of California, Davis
    • UC Davis
    • Department of Chemistry, University of California, Davis, USA
    • University of California, Davis
    • Department of Chemistry and Department of Physics, University of California, Davis, CA, 95616
    • Department of Chemistry and Department of Physics, University of California, Davis, CA 95616
    • Chemistry Department and Physics Department UC Davis, Davis CA

  View abstract →

• GPU implementation of Car-Parrinello molecular dynamics calculations

  ORAL

  March 17, 2010, 10:36 AM – March 17, 2010, 10:48 AM

  Authors

  • Jacob H. Miner

    • University of Washington

  • Rob Farber

    • Pacific Northwest National Laboratory

  • J. J. Rehr

    • University of Washington
    • U. of Washington

  View abstract →