Electronic Structure Methods I

Presentations

• van der Waals density functional with corrected long-range behavior

  ORAL

  March 7, 2019, 11:15 AM – March 7, 2019, 11:27 AM

  Presenters

  • Timo Thonhauser

    • Department of Physics, Wake Forest University

  Authors

  • Timo Thonhauser

    • Department of Physics, Wake Forest University

  • Kristian Berland

    • Department of Physics, University of Oslo

  • Debajit Chakraborty

    • Department of Physics, Wake Forest University

  View abstract →

• A fitted van der Waals density functional with accurate short and long-range interactions

  ORAL

  March 7, 2019, 11:27 AM – March 7, 2019, 11:39 AM

  Presenters

  • Debajit Chakraborty

    • Department of Physics, Wake Forest University

  Authors

  • Debajit Chakraborty

    • Department of Physics, Wake Forest University

  • Kristian Berland

    • Department of Physics, University of Oslo

  • Timo Thonhauser

    • Department of Physics, Wake Forest University

  View abstract →

• A Generalized Gradient Approximation with Local Parameters.

  ORAL

  March 7, 2019, 11:39 AM – March 7, 2019, 11:51 AM

  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

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

  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

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

  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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• The Quasi-2D Electron Gas and Density Functional Theory: Finding a Finite Limit

  ORAL

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

  Presenters

  • Aaron Kaplan

    • Temple University

  Authors

  • Aaron Kaplan

    • Temple University

  • Kamal Wagle

    • Temple University

  • John P Perdew

    • Temple University
    • Physics, Temple University

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• Response in the local, non-negative kinetic energy density of a perturbed free electron gas: potential functionals and density functionals

  ORAL

  March 7, 2019, 12:27 PM – March 7, 2019, 12:39 PM

  Presenters

  • William C Witt

    • Princeton University

  Authors

  • William C Witt

    • Princeton University

  • Emily Ann Carter

    • Princeton University
    • School of Engineering and Applied Science, Princeton University

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• Large Z scaling of Atomic Pauli potentials

  ORAL

  March 7, 2019, 12:39 PM – March 7, 2019, 12:51 PM

  Presenters

  • Jeremy Redd

    • Utah Valley University

  Authors

  • Jeremy Redd

    • Utah Valley University

  • Antonio C Cancio

    • Physics and Astronomy, Ball State University
    • Ball State University

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• Koopmans compliance: a functional theory for spectral properties

  ORAL

  March 7, 2019, 12:51 PM – March 7, 2019, 1:03 PM

  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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• The Self-Consistent Field in Kohn-Sham Density Functional Theory: A Review of Methods and Algorithms

  ORAL

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

  Presenters

  • Nick Woods

    • Department of Physics, University of Cambridge

  Authors

  • Nick Woods

    • Department of Physics, University of Cambridge

  • Michael C Payne

    • Department of Physics, University of Cambridge

  • Phil Hasnip

    • Department of Physics, University of York

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

  ORAL

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

  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

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

  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

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

  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

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

  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

  View abstract →