Focus Session: Non-Adiabatic Dynamics in Irradiated Materials

Presentations

• First-principles calculation of electronic stopping power in metals and insulators via time-dependent DFT simulations

  COFFEE_KLATCH · Invited

  March 1, 2012, 2:30 PM – March 1, 2012, 3:06 PM

  Authors

  • Jorge Kohanoff

    • Physics, Queens U, Belfast, UK
    • Queen's University, Belfast
    • Atomistic Simulation Centre, Queens University Belfast, Belfast BT7 1NN, Northern Ireland, United Kingdom
    • Queens University Belfast

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• Nonadiabatic Molecular Dynamics with Trajectories

  COFFEE_KLATCH · Invited

  March 1, 2012, 3:06 PM – March 1, 2012, 3:42 PM

  Authors

  • Ivano Tavernelli

    • \'Ecole Polytechnique F\'ed\'erale de Lausanne (EPFL)

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• Advances on Time-dependent DFT Simulations of Electronic Stopping

  ORAL

  March 1, 2012, 3:42 PM – March 1, 2012, 3:54 PM

  Authors

  • Alfredo Correa

    • Lawrence Livermore National Laboratory

  • Andre Schleife

    • Lawrence Livermore National Laboratory

  • Yosuke Kanai

    • University of North Carolina at Chapel Hill
    • The University of North Carolina at Chapel Hill

  • Jorge Kohanoff

    • Physics, Queens U, Belfast, UK
    • Queen's University, Belfast
    • Atomistic Simulation Centre, Queens University Belfast, Belfast BT7 1NN, Northern Ireland, United Kingdom
    • Queens University Belfast

  • J.A. Caro

    • Los Alamos National Laboratory

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• Electronic stopping of slow H and He atoms in gold from first principles

  ORAL

  March 1, 2012, 3:54 PM – March 1, 2012, 4:06 PM

  Authors

  • M. Ahsan Zeb

    • Cavendish Lab, Cambridge, UK
    • Cavendish Laboratory, University of Cambridge

  • Jorge Kohanoff

    • Physics, Queens U, Belfast, UK
    • Queen's University, Belfast
    • Atomistic Simulation Centre, Queens University Belfast, Belfast BT7 1NN, Northern Ireland, United Kingdom
    • Queens University Belfast

  • Daniel Sanchez Portal

    • CFM-CSIC, San Sebastian, Spain
    • Centro de Fisica de Materiales

  • Andres Arnau

    • CFM-UPV, San Sebastian, Spain

  • J.I. Juaristi

    • CFM-UPV, San Sebastian, Spain

  • Emilio Artacho

    • Nanogune \& Ikerbasque, San Sebastian, Spain, and Cavendish Lab, Cambridge, UK

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• Golden Rule of Radiation Hardness: a Study of Strain Effect on Controlled Radiation Damage

  ORAL

  March 1, 2012, 4:06 PM – March 1, 2012, 4:18 PM

  Authors

  • Q. Peng

    • Rensselaer Polytechnic Institute

  • Wei Ji

    • Rensselaer Polytechnic Institute

  • Suvranu De

    • Rensselaer Polytechnic Institute

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• First-principles simulation of laser irradiation of graphene and graphane

  ORAL

  March 1, 2012, 4:18 PM – March 1, 2012, 4:30 PM

  Authors

  • Kalman Varga

    • Vanderbilt University

  • Sergiy Bubin

    • Vanderbilt University

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• Electron-Phonon Coupling in a CdSe Nanowire

  ORAL

  March 1, 2012, 4:30 PM – March 1, 2012, 4:42 PM

  Authors

  • Christopher Barrett

    • Department of Materials Science \& Engineering, UC Berkeley

  • Lin-Wang Wang

    • Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Materials Sciences Division, LBNL
    • Material Science Division, Lawrence Berkeley National Lab, Berkeley, CA, 94720
    • Lawrence Berkeley National Laboratory

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• Deviational formulations for efficient simulation of multiscale phonon transport

  ORAL

  March 1, 2012, 4:42 PM – March 1, 2012, 4:54 PM

  Authors

  • Jean-Philippe Peraud

    • Mechanical Engineering, MIT

  • Nicolas Hadjiconstantinou

    • Mechanical Engineering, MIT

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