Focus Session: van der Waals Bonding in Advanced Material - Methods and Application to Water and Ice

Presentations

• van der Waals interactions in water and ice from density functional theory simulations: improvements and challenges

  COFFEE_KLATCH · Invited

  Feb. 28, 2012, 8:00 AM – Feb. 28, 2012, 8:36 AM

  Authors

  • Marivi Fernandez-Serra

    • Stony Brook University

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• The Effect of van der Waals Interactions on the Structure of Liquid Water.

  ORAL

  Feb. 28, 2012, 8:36 AM – Feb. 28, 2012, 8:48 AM

  Authors

  • Robert DiStasio Jr.

    • Department of Chemistry, Princeton University, NJ
    • Princeton University

  • Zhaofeng Li

    • Princeton University

  • Roberto Car

    • Princeton University

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• Van der Waals interactions and vibrational effects in ice from first principles

  ORAL

  Feb. 28, 2012, 8:48 AM – Feb. 28, 2012, 9:00 AM

  Authors

  • Eamonn Murray

    • University of California, Davis

  • Giulia Galli

    • University of California, Davis
    • Department of Chemistry and Department of Physics, University of California, Davis
    • Department of Chemistry, University of California, Davis; Department of Physics, University of California, Davis
    • Dep. of Chemistry, UC Davis
    • Department of Chemistry, University of California, Davis and Department of Physics, University of California, Davis
    • UC Davis
    • Department Of Chemistry, Department Of Physics, University of California, Davis
    • Department of Chemistry, University of California, Davis 95616

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• Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures

  ORAL

  Feb. 28, 2012, 9:00 AM – Feb. 28, 2012, 9:12 AM

  Authors

  • Biswajit Santra

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

  • Ji\v{r}\'{I} Klime\v{s}

    • London Centre for Nanotechnology and Department of Chemistry, University College London, London, UK

  • Dario Alf\`{e}

    • Department of Earth Sciences, University College London, London, UK

  • Alexandre Tkatchenko

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

  • Ben Slater

    • Department of Chemistry, University College London, London, UK

  • Angelos Michaelides

    • London Centre for Nanotechnology and Department of Chemistry, University College London, London, UK

  • Roberto Car

    • Department of Chemistry, Princeton University, Princeton, USA

  • Matthias Scheffler

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

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• ABSTRACT HAS BEEN MOVED TO Q35.00010

  Feb. 28, 2012, 9:12 AM – Feb. 28, 2012, 9:24 AM

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• Higher-order van der Waals coefficients from static multipole polarizability

  ORAL

  Feb. 28, 2012, 9:24 AM – Feb. 28, 2012, 9:36 AM

  Authors

  • Jianmin Tao

    • Tulane University

  • John Perdew

    • Department of Physics and Engineering Physics, Tulane University
    • Tulane University

  • Adrienn Ruzsinszky

    • Department of Physics and Engineering Physics, Tulane University
    • Tulane University

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• Quantum Monte Carlo Simulation of condensed van der Waals Systems

  ORAL

  Feb. 28, 2012, 9:36 AM – Feb. 28, 2012, 9:48 AM

  Authors

  • Anouar Benali

    • Argonne National Laboratory

  • Luke Shulenburger

    • Sandia National Laboratories

  • Nichols A. Romero

    • Argonne National Laboratory

  • Jeongnim Kim

    • Oak Ridge National Lab
    • University of Illinois at Urbana-Champaign; Oak Ridge National Laboratory
    • University of Illinois at Urbana-Champaign and Oak Ridge National Laboratory
    • Oak Ridge National Laboratory

  • O. Anatole von Lilienfeld

    • Argonne National Laboratory

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• Van der Waals interactions based on maximally localized Wannier functions in ABINIT

  ORAL

  Feb. 28, 2012, 9:48 AM – Feb. 28, 2012, 10:00 AM

  Authors

  • Camilo Espejo

    • CINVESTAV-Unidad Quer\'{e}taro, Universidad Jorge Tadeo Lozano

  • Tonatiuh Rangel

    • Universit\'{e} Catholique de Louvain

  • Yann Pouillon

    • Nano-Bio Spectroscopy Group - ETSF

  • Aldo Romero

    • CINVESTAV, Unidad Queretaro, Mexico
    • CINVESTAV-Unidad Quer\'{e}taro

  • Xavier Gonze

    • Universit\'{e} Catholique de Louvain
    • Universite Catholique de Louvain

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• Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic/Organic Systems

  ORAL

  Feb. 28, 2012, 10:00 AM – Feb. 28, 2012, 10:12 AM

  Authors

  • Victor G. Ruiz

    • Ludwig Maximilians University Munich, Germany
    • Fritz-Haber-Institut der MPG

  • Wei Liu

    • Fritz-Haber-Institut der MPG, Berlin, Germany
    • Fritz-Haber-Institut der MPG

  • Egbert Zojer

    • Institute of Solid State Physics, Graz University of Technology

  • Matthias Scheffler

    • Fritz-Haber-Institut der MPG, D-14195 Berlin
    • Fritz-Haber-Institut der MPG
    • Fritz Haber Institute of the Max Planck Society
    • Fritz-Haber-Institut der Max-Planck-Gesellschaft

  • Alexandre Tkatchenko

    • Fritz-Haber-Institut der MPG, Berlin
    • Fritz-Haber-Institut der MPG

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• Stress and Vibrational Properties of non-local van der Waals exchange-correlation functionals

  ORAL

  Feb. 28, 2012, 10:12 AM – Feb. 28, 2012, 10:24 AM

  Authors

  • Riccardo Sabatini

    • International School for Advanced Studies (SISSA), via Bonomea 265, 34136 Trieste, Italy

  • Stefano de Gironcoli

    • International School for Advanced Studies (SISSA) and CNR-IOM DEMOCRITOS Simulation Center, via Bonomea 265, 34136 Trieste, Italy

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• Dispersion interactions in Density Functional Theory

  ORAL

  Feb. 28, 2012, 10:24 AM – Feb. 28, 2012, 10:36 AM

  Authors

  • Lampros Andrinopoulos

    • Imperial College London

  • Nicholas Hine

    • Imperial College London
    • Thomas Young Centre, Imperial College London, United Kingdom

  • Arash Mostofi

    • Imperial College London

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• A Qbox Implementation of van der Waals Density Functionals with Applications

  ORAL

  Feb. 28, 2012, 10:36 AM – Feb. 28, 2012, 10:48 AM

  Authors

  • Jun Wu

    • Graduate Group in Applied Science, University of California Davis, Davis CA 95616

  • Francois Gygi

    • Department of Computer Science, University of California Davis, Davis CA 95616
    • Department of Applied Science and Department of Computer Science, University of California, Davis
    • Department of Computer Science, University of California, Davis

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