Computational Materials Design and Discovery -- Data-Driven Electronic Structure

FOCUS · S19

Presentations

  • Designing Materials with High Refractive Index and Wide Band Gap: A First-Principles High-Throughput Study

    ORAL

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    Presenters

    • Francesco Naccarato

      Faculty of Science, Technology and Communication, University of Luxembourg

    Authors

    • Francesco Naccarato

      Faculty of Science, Technology and Communication, University of Luxembourg

    • Francesco Ricci

      Institute of Condensed Matter and Nanoscience, Université Catholique de Louvain

    • Jin Suntivich

      Department of Materials Science and Engineering, Cornell University

    • Geoffroy Hautier

      Universite catholique de Louvain, Institute of Condensed Matter and Nanoscience, Université Catholique de Louvain

    • Ludger Wirtz

      Physics and Materials Science Research Unit, University of Luxembourg, Faculty of Science, Technology and Communication, University of Luxembourg, University of Luxembourg

    • Gian-Marco Rignanese

      Institute of Condensed Matter and Nanoscience, Université Catholique de Louvain, Universite catholique de Louvain

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  • Fully-automated construction of Maximally Localized Wannier Functions: High-Throughput calculations of material properties

    ORAL

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    Presenters

    • Valerio Vitale

      Canvedish Laboratory, Department of Physics, University of Cambridge

    Authors

    • Valerio Vitale

      Canvedish Laboratory, Department of Physics, University of Cambridge

    • Giovanni Pizzi

      Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne

    • Antimo Marrazzo

      Ecole polytechnique federale de Lausanne, Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne

    • Jonathan Yates

      Department of Materials, University of Oxford

    • Nicola Marzari

      Materials Science & Engineering, École polytechnique fédérale de Lausanne, Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne,, Ecole polytechnique federale de Lausanne, EPFL STI IMX THEOS, Ecole polytechnique federale de Lausanne, Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, THEOS, Ecole Polytechnique Federale de Lausanne, Theory and Simulation of Materials, École Polytechnique Fédérale de Lausanne, Switzerland

    • Arash A Mostofi

      Departments of Materials and Physics, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, Imperial College London, Materials and Physics, Imperial College London, Departments of Materials and Physics, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, UK, Department of Materials and Department of Physics, Imperial College London

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  • Universal <i>d</i>=1 flatband generator from compact localized states

    ORAL

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    Presenters

    • Wulayimu Maimaiti

      Center for Theoretical Phypsics of Complex Systems, Institute for Basic Science

    Authors

    • Wulayimu Maimaiti

      Center for Theoretical Phypsics of Complex Systems, Institute for Basic Science

    • Sergej Flach

      Center for Theoretical Phypsics of Complex Systems, Institute for Basic Science, Center for Theoretical Physics of Complex Systems, Institute for Basic Science, Center for Theoretical Physics of Complex Systems, Institute for Basic Science, Daejeon 34051, Korea, Center for Theoretical Physics for Complex Systems, Institute for Basic Science

    • Alexei Andreanov

      Center for Theoretical Phypsics of Complex Systems, Institute for Basic Science

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  • Coupling of lattice distortions to bands near the Fermi level in ABC compounds from first principles

    ORAL

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    Presenters

    • Konrad Genser

      Rutgers University, New Brunswick

    Authors

    • Konrad Genser

      Rutgers University, New Brunswick

    • Cyrus Dreyer

      Stony Brook University, Department of Physics and Astronomy, Stony Brook University, Stony Brook, NY, USA; and Center for Computational Quantum Physics, Flatiron Institute, New York, NY, USA

    • Jason Kawasaki

      Univ of Wisconsin, Madison, Cornell University, Wisconsin-Madison, University of Wisconsin, Madison

    • Karin Rabe

      Rutgers University, New Brunswick, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ-08854, USA, Physics and Astronomy, Rutgers University, Piscataway, NJ, United States

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  • Material design of indium-based compounds: possible candidates for charge, valence and bond disproportionation and superconductivity

    ORAL

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    Presenters

    • Chang-Jong Kang

      Rutgers, physics, Pohang University of Science and Technology, Rutgers University, New Brunswick, Department of Physics and Astronomy, Rutgers University

    Authors

    • Chang-Jong Kang

      Rutgers, physics, Pohang University of Science and Technology, Rutgers University, New Brunswick, Department of Physics and Astronomy, Rutgers University

    • Gabriel Kotliar

      Rutgers University and Brookhaven National Laboratories, Department of Condensed Matter Physics and Materials Science, Upton, New York 11973, USA, Brookhaven National Laboratory, Rutgers University, New Brunswick, Brookhaven National Laboratory, Department of Physics, Rutgers University, Physics, Rutgers University, Rutgers University, New Jersey, USA, Physics and Astronomy Department, Rutgers University, Department of Physics and Astronomy, Rutgers University, NJ

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