Electronic Structure Methods I

ORAL · S18

Presentations

  • A Generalized Gradient Approximation with Local Parameters.

    ORAL

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    Presenters

    • Angel Albavera Mata

      Departamento de Química, Centro de Investigación y de Estudios Avanzados

    Authors

    • Angel Albavera Mata

      Departamento de Química, Centro de Investigación y de Estudios Avanzados

    • Karla Botello Mancilla

      Escuela Superior de Ingeniería Química e Industrias Extractivas, Instituto Politécnico Nacional, Escuela Superior de Ingeniería Química e Industrias Extractivas, IPN

    • Daniel Mejia-Rodriguez

      University of Florida, Quantum Theory Project, Department of Physics, University of Florida

    • Sam B Trickey

      University of Florida, Quantum Theory Project, Department of Physics and Department of Chemistry, University of Florida

    • Jose L Gazquez

      Departamento de Química, Universidad Autónoma Metropolitana, Department of Chemistry, UAM-Iztapalapa

    • Alberto Vela

      Departamento de Química, Centro de Investigación y de Estudios Avanzados, Center for Research and Advanced Studies of the National Polytechnic Institute, Department of Chemistry, Cinvestav

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  • Neural-Network Implementation of Transferable Kohn-Sham Exchange-Correlation Functionals

    ORAL

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    Presenters

    • Ryo Nagai

      Institute of Solid State Physics, University of Tokyo

    Authors

    • Ryo Nagai

      Institute of Solid State Physics, University of Tokyo

    • Ryosuke Akashi

      Department of Physics, University of Tokyo, University of Tokyo

    • Shu Sasaki

      Department of Physics, University of Tokyo

    • Shinji Tsuneyuki

      Department of Physics, University of Tokyo

    • Osamu Sugino

      Institute for Solid State Physics, The University of Tokyo, Institute of Solid State Physics, University of Tokyo, Univ of Tokyo-Kashiwanoha, The Institute for Solid State Physics, The University of Tokyo

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  • On the Physical Origin of the 1/4 Exact Exchange in Density Functional Theory

    ORAL

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    Presenters

    • Marco Bernardi

      Applied Physics and Materials Science, Caltech, Caltech, Department of Applied Physics and Materials Science, Caltech, Applied Physics and Materials Science, California Institute of Technology

    Authors

    • Marco Bernardi

      Applied Physics and Materials Science, Caltech, Caltech, Department of Applied Physics and Materials Science, Caltech, Applied Physics and Materials Science, California Institute of Technology

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  • Koopmans compliance: a functional theory for spectral properties

    ORAL

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    Presenters

    • Andrea Ferretti

      Nanoscience Institute of the National Research Council (CNR-NANO), Nanoscience Institute, S3 Center, National Research Council

    Authors

    • Andrea Ferretti

      Nanoscience Institute of the National Research Council (CNR-NANO), Nanoscience Institute, S3 Center, National Research Council

    • Nicola Colonna

      THEOS, Ecole Polytechnique Federale de Lausanne

    • Ngoc Linh Nguyen

      THEOS, Ecole Polytechnique Federale de Lausanne, University of Chicago

    • 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

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  • Obtaining Stationary States in Density Functional Theory Using Imaginary Time Propagation

    ORAL

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    Presenters

    • Cedric Flamant

      Harvard University

    Authors

    • Cedric Flamant

      Harvard University

    • Grigory Kolesov

      Harvard University

    • Efstratios Manousakis

      University of Athens, Panepistimioupolis, Zografos, Athens, Greece; Florida State University, Tallahassee, FL, USA; National High Magnetic Field Laboratory, Department of Physics and National High Magnetic Field Laboratory, Florida State University, Florida State University, National High Magnetic Field Laboratory, Florida State University, Physics, Florida State University and National High Magnetic Field Laboratory, Florida State Univ

    • Efthimios Kaxiras

      Harvard University, Department of Physics, Harvard University, Physics, Harvard University

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  • Path-integral imaginary-time TDDFT simulation of the hydrogen-bonded systems

    ORAL

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    Presenters

    • Grigory Kolesov

      Harvard University

    Authors

    • Grigory Kolesov

      Harvard University

    • Efstratios Manousakis

      University of Athens, Panepistimioupolis, Zografos, Athens, Greece; Florida State University, Tallahassee, FL, USA; National High Magnetic Field Laboratory, Department of Physics and National High Magnetic Field Laboratory, Florida State University, Florida State University, National High Magnetic Field Laboratory, Florida State University, Physics, Florida State University and National High Magnetic Field Laboratory, Florida State Univ

    • Efthimios Kaxiras

      Harvard University, Department of Physics, Harvard University, Physics, Harvard University

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  • Benchmarking the structure selection performance of the SCAN functional relative to PBE and PBE+D3

    ORAL

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    Presenters

    • Julia Yang

      Materials Science and Engineering, University of California, Berkeley

    Authors

    • Julia Yang

      Materials Science and Engineering, University of California, Berkeley

    • Daniil Kitchaev

      Materials, University of California, Santa Barbara

    • Gerbrand Ceder

      Materials Sciences Division, Lawrence Berkeley National Laboratory, Materials Science and Engineering, University of California, Berkeley

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  • From one to three, exploring the rungs of Jacob’s ladder in magnetic alloys

    ORAL

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    Presenters

    • Matthieu Verstraete

      University of Liege, Nanomat/CESAM, Institut de Physique, Belgium, University of Liege

    Authors

    • Matthieu Verstraete

      University of Liege, Nanomat/CESAM, Institut de Physique, Belgium, University of Liege

    • Aldo H Romero

      West Virginia University, Physics and Astronomy, West Virginia University, Physics Department, West Virginia University

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