Focus Session: Computational Materials Design - Data-Driven

Presentations

• Distributed Strategies for Materials Development

  COFFEE_KLATCH · Invited

  March 22, 2011, 11:15 AM – March 22, 2011, 11:51 AM

  Authors

  • Stefano Curtarolo

    • Duke University
    • Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University

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• A database survey to search for new candidate {\em p}-type TCOs

  ORAL

  March 22, 2011, 11:51 AM – March 22, 2011, 12:03 PM

  Authors

  • Giancarlo Trimarchi

    • Northwestern U., Evanston, IL

  • K. Poeppelmeier

    • Northwestern U., Evanston, IL

  • A. J. Freeman

    • Northwestern University
    • Northwestern U., Evanston, IL

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• Ab-Initio Prediction of Phase Diagrams Using a Genetic Algorithm

  ORAL

  March 22, 2011, 12:03 PM – March 22, 2011, 12:15 PM

  Authors

  • Will Tipton

    • Cornell University

  • Richard Hennig

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• The Harvard Clean Energy Project. Large-scale computational screening and design of molecular motifs for organic photovoltaics on the World Community Grid

  ORAL

  March 22, 2011, 12:15 PM – March 22, 2011, 12:27 PM

  Authors

  • Johannes Hachmann

    • Harvard University

  • Roberto Olivares-Amaya

    • Harvard University

  • Sule Atahan-Evrenk

    • Harvard University

  • Carlos Amador-Bedolla

    • UNAM Mexico

  • Alan Aspuru-Guzik

    • Harvard University

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• Computational design of new A2BX4 materials

  COFFEE_KLATCH · Invited

  March 22, 2011, 12:27 PM – March 22, 2011, 1:03 PM

  Authors

  • Vladan Stevanovic

    • NREL, Golden CO

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• Discovering potentially overlooked Filled Tetrahedral Structure compounds by high-throughput first-principles calculation

  ORAL

  March 22, 2011, 1:03 PM – March 22, 2011, 1:15 PM

  Authors

  • Xiuwen Zhang

    • National Renewable Energy Lab

  • Alex Zunger

    • National Renewable Energy Lab

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• GW band gap of Filled Tetrahedral Structuctures: absorbers and topological insulators ?

  ORAL

  March 22, 2011, 1:15 PM – March 22, 2011, 1:27 PM

  Authors

  • Julien Vidal

    • National Renewable Energy Laboratory, Golden, CO 80401, USA

  • Xiuwen Zhang

    • National Renewable Energy Laboratory, Golden, CO 80401, USA

  • Jun-Wei Luo

    • National Renewable Energy Laboratory, Golden, CO 80401, USA

  • Alex Zunger

    • National Renewable Energy Laboratory, Golden, CO 80401, USA

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• Quantum Monte Carlo for Materials Design

  ORAL

  March 22, 2011, 1:27 PM – March 22, 2011, 1:39 PM

  Authors

  • Tim Mueller

    • Massachusetts Institute of Technology

  • Lucas Wagner

    • Massachusetts Institute of Technology

  • Jeffrey Grossman

    • Massachusetts Institute of Technology
    • MIT

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• Off-lattice self-learning kinetic Monte Carlo: application to 3D island decay on fcc(100) surface

  ORAL

  March 22, 2011, 1:39 PM – March 22, 2011, 1:51 PM

  Authors

  • Giridhar Nandipati

    • University of Central Florida

  • Abdelkader Kara

    • University of Central Florida

  • Syed Islamuddin Shah

    • University of Central Florida

  • Talat Rahman

    • University of Central Florida
    • Department of Physics, University of Central Florida, Orlando, 32816

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• Density-functional study of U-Mo alloys

  ORAL

  March 22, 2011, 1:51 PM – March 22, 2011, 2:03 PM

  Authors

  • Alexander Landa

    • Lawrence Livermore National Laboratory, Livermore, USA

  • Per Soderlind

    • Lawrence Livermore National Laboratory, Livermore, USA

  • Patrice E.A. Turchi

    • Lawrence Livermore National Laboratory
    • Lawrence Livermore National Laboratory, Livermore, USA

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• Inverse band design of SiGe superlattices with direct band-gaps

  ORAL

  March 22, 2011, 2:03 PM – March 22, 2011, 2:15 PM

  Authors

  • Mayeul d'Avezac

    • NREL

  • Jun-Wei Luo

    • NREL, Golden, Co

  • Alex Zunger

    • NREL, Golden, Co

  • Thomas Chanier

    • University of Iowa

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