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

Presentations

• Data-driven design of electronic band structure for materials

  Invited

  March 7, 2019, 11:15 AM – March 7, 2019, 11:51 AM

  Presenters

  • Eric Isaacs

    • Northwestern University

  Authors

  • Eric Isaacs

    • Northwestern University

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• Discovery of Novel Dielectric Materials With Large Energy Bandgaps Using Statistical Optimization

  ORAL

  March 7, 2019, 11:51 AM – March 7, 2019, 12:03 PM

  Presenters

  • Abhijith Gopakumar

    • Northwestern University

  Authors

  • Abhijith Gopakumar

    • Northwestern University

  • Christopher Wolverton

    • Northwestern University
    • Northwestern Univeristy
    • Materials Science and Engineering, Northwestern University
    • Department of Materials Science and Engineering, Northwestern University

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

  ORAL

  March 7, 2019, 12:03 PM – March 7, 2019, 12:15 PM

  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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• Rational Design and Discovery of Novel High Temperature Superconductors

  ORAL

  March 7, 2019, 12:15 PM – March 7, 2019, 12:27 PM

  Presenters

  • Onyedinachi Ironkwe

    • HTSC Design & Search, RTSD Technologies, San Diego, CA
    • HTSC Design & Search Division, RTSD Technologies, San Diego, CA

  Authors

  • Onyedinachi Ironkwe

    • HTSC Design & Search, RTSD Technologies, San Diego, CA
    • HTSC Design & Search Division, RTSD Technologies, San Diego, CA

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• Building and browsing ab initio computational databases in quest of materials with exceptional opto-electronic properties

  Invited

  March 7, 2019, 12:27 PM – March 7, 2019, 1:03 PM

  Presenters

  • Geoffroy Hautier

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

  Authors

  • Geoffroy Hautier

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

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• Classification models for high-throughput electronic band structures using feature extraction

  ORAL

  March 7, 2019, 1:03 PM – March 7, 2019, 1:15 PM

  Presenters

  • Bradley Magnetta

    • Yale Univ

  Authors

  • Bradley Magnetta

    • Yale Univ

  • Vidvuds Ozolins

    • Applied Physics, Yale University
    • Yale Univ

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

  ORAL

  March 7, 2019, 1:15 PM – March 7, 2019, 1:27 PM

  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

  March 7, 2019, 1:27 PM – March 7, 2019, 1:39 PM

  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

  March 7, 2019, 1:39 PM – March 7, 2019, 1:51 PM

  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

  March 7, 2019, 1:51 PM – March 7, 2019, 2:03 PM

  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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