Focus Session: Computational Nanoscience I

Presentations

• Losses due to phonon-phonon interactions in nanotube oscillators: from classical potentials through one-dimensional elasticity and many-body perturbation theory

  COFFEE_KLATCH · Invited

  March 13, 2006, 11:15 AM – March 13, 2006, 11:51 AM

  Authors

  • David Roundy

    • Cornell University

  View abstract →

• Scalable Linear Electronic Structure Method for Free Standing Clusters

  ORAL

  March 13, 2006, 11:51 AM – March 13, 2006, 12:03 PM

  Authors

  • Kab Seok Kang

  • James Davenport

    • Brookhaven National Laboratory

  • David Keyes

  • James Glimm

    • Department of Applied Mathematics and Statistics, Stony Brook University
    • Brookhaven National Laboratory

  View abstract →

• ONETEP: linear-scaling density-functional theory with plane waves

  ORAL

  March 13, 2006, 12:03 PM – March 13, 2006, 12:15 PM

  Authors

  • Peter Haynes

    • Cavendish Laboratory, University of Cambridge, UK

  • Chris-Kriton Skylaris

    • Physical and Theoretical Chemistry Laboratory, University of Oxford, UK

  • Arash Mostofi

    • Massachusetts Institute of Technology, USA
    • Department of Materials Science and Engineering, Massachusetts Institute of Technology

  • Mike Payne

    • Cavendish Laboratory, University of Cambridge, UK

  View abstract →

• Acceleration of the Convergence in {\it ab initio} Atomic Relaxations

  ORAL

  March 13, 2006, 12:15 PM – March 13, 2006, 12:27 PM

  Authors

  • Zhengji Zhao

  • Lin-Wang Wang

    • Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
    • Lawrence Berkeley National Laboratory, Berkeley, California 94720
    • Lawrence Berkeley National Lab

  • Juan Meza

    • LBNL

  View abstract →

• Electric field polarization calculations using charge patching method

  ORAL

  March 13, 2006, 12:27 PM – March 13, 2006, 12:39 PM

  Authors

  • Lin-Wang Wang

    • Computational Research Division , Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Lab, Berkeley CA 94720

  • Xavier Cartoixa Soler

    • Universidad Autonoma de Barcelona, Barcelona, SPAIN

  View abstract →

• A divide and conquer method for Bader decomposition

  ORAL

  March 13, 2006, 12:39 PM – March 13, 2006, 12:51 PM

  Authors

  • Jun-ichi Hoshino

  • Kazuo Tsumuraya

    • Meiji University

  View abstract →

• Direct enumeration of alloy configurations for semiconductor electronic structure properties

  ORAL

  March 13, 2006, 12:51 PM – March 13, 2006, 1:03 PM

  Authors

  • Sirichok Jungthawan

  • Sukit Limpijumnong

    • National Renewable Energy Laboratory, U.S.A. and Suranaree University of Technology, Thailand

  • Peter A. Graf

  • Kwiseon Kim

  • Wesley B. Jones

    • National Renewable Energy Laboratory, Golden, CO 80401

  • Gus L. W. Hart

    • Department of Physics and Astronomy, Northern Arizona University, Flagstaff, AZ 86011-6010

  View abstract →

• Surface passivation optimization using DIRECT

  ORAL

  March 13, 2006, 1:03 PM – March 13, 2006, 1:15 PM

  Authors

  • Kwiseon Kim

  • Peter A. Graf

  • Wesley B. Jones

    • National Renewable Energy Laboratory, Golden, CO 80401

  • Lin-Wang Wang

    • Lawrence Berkeley National Laboratory, Berkeley, CA, 94720

  View abstract →

• Non-linear dynamics of the electron wave packet propagating through the resonant tunneling structure under the presence of the electron-photon and inter-electron interactions

  ORAL

  March 13, 2006, 1:15 PM – March 13, 2006, 1:27 PM

  Authors

  • Masakazu Muraguchi

  • Kyozaburo Takeda

    • Waseda University

  View abstract →

• Multi-Scale Modeling of Carbon Nanotube/Carbon Fiber/Epoxy Lamina

  ORAL

  March 13, 2006, 1:27 PM – March 13, 2006, 1:39 PM

  Authors

  • S.J.V. Frankland

    • National Institute of Aerospace

  • J.C. Riddick

    • Army Research Laboratory

  • T.S. Gates

    • NASA Langley Research Center

  View abstract →

• Tight binding models derived from k-dot-p theory

  ORAL

  March 13, 2006, 1:39 PM – March 13, 2006, 1:51 PM

  Authors

  • C. E. Pryor

    • Dept. of Physics and Astronomy, University of Iowa

  • M.-E. Pistol

    • Dept. of Physics, Lund University, Sweden

  View abstract →

• Mobility of Lithium and Hydrogen Ions in Nanotubes in Terms of Fokker-Plank Equation

  ORAL

  March 13, 2006, 1:51 PM – March 13, 2006, 2:03 PM

  Authors

  • Andrew Kinchen

    • Southeastern Louisiana University
    • Department of Chemistry and Physics, Southeastern Louisiana University

  • Andrew Kinchen

    • Southeastern Louisiana University
    • Department of Chemistry and Physics, Southeastern Louisiana University

  View abstract →