Developments of DFT from Quantum to Statistical Mechanics (IV)

Presentations

• Efficient molecular density functional theory using generalized spherical harmonics expansions

  Invited

  March 7, 2018, 2:30 PM – March 7, 2018, 3:06 PM

  Presenters

  • Daniel Borgis

    • Maison de la Simulation, CEA/CNRS/Université Paris Saclay

  Authors

  • Maximilien Levesque

    • Chemistry, Ecole Normale Supérieure

  • Lu Ding

    • Maison de la Simulation, CEA/CNRS/Université Paris Saclay

  • Luc Belloni

    • LIONS Laboratory, CEA

  • Daniel Borgis

    • Maison de la Simulation, CEA/CNRS/Université Paris Saclay

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• ABSTRACT WITHDRAWN

  March 7, 2018, 3:06 PM – March 7, 2018, 3:18 PM

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• Connecting Quantum and Classical DFT

  ORAL

  March 7, 2018, 3:18 PM – March 7, 2018, 3:30 PM

  Presenters

  • Dennis Perchak

    • Chemistry, University of California

  Authors

  • Dennis Perchak

    • Chemistry, University of California

  • Kieron Burke

    • Physics and Chemistry, Univ of California - Irvine
    • Chemistry, Univ of California - Irvine
    • University of California Irvine
    • Chemistry, University of California
    • Chemistry, University of California, Irvine
    • University of California, Irvine
    • Univ of California - Irvine
    • Department of Chemistry, University of California-Irvine

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• Steps in the Exact Kohn-Sham Potential of Ensemble Density-functional Theory for Excited States and Their Relation to the Derivative Discontinuity

  ORAL

  March 7, 2018, 3:30 PM – March 7, 2018, 3:42 PM

  Presenters

  • Matt Hodgson

    • Theory, Max-Planck-Institute of Microstructure Physics
    • Theory, Max Planck Institute of Microstructure Physics

  Authors

  • Matt Hodgson

    • Theory, Max-Planck-Institute of Microstructure Physics
    • Theory, Max Planck Institute of Microstructure Physics

  • Eli Kraisler

    • Theory, Max-Planck-Institute of Microstructure Physics
    • Theory, Max Planck Institute of Microstructure Physics

  • Mike Entwistle

    • Physics, University of York

  • Axel Schild

    • Laboratorium für Physikalische Chemie, ETH Zürich
    • Laboratorium fuer Physikalische Chemie, ETH Zurich

  • Eberhard K Gross

    • Max Planck Institute of Microstructure Physics
    • Theory, Max-Planck-Institute of Microstructure Physics
    • Theory, Max Planck Institute of Microstructure Physics
    • Max-Planck Institute of Microstructure Physics
    • Max Planck Inst Microstructure
    • Max-Planck-Institute of Microstructure Physics

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• Time-Dependent Multi-Component Density Functional Theory for Coupled Electron-Positron-Nuclear Dynamics

  ORAL

  March 7, 2018, 3:42 PM – March 7, 2018, 3:54 PM

  Presenters

  • Yasumitsu Suzuki

    • Tokyo University of Science

  Authors

  • Yasumitsu Suzuki

    • Tokyo University of Science

  • Satoshi Hagiwara

    • Tokyo University of Science

  • Kazuyuki Watanabe

    • Tokyo University of Science
    • Physics, Tokyo University of Science

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• Validating Molecular Dynamics and Joint DFT Predictions of Interfacial Water Using X-Ray Reflectivity

  ORAL

  March 7, 2018, 3:54 PM – March 7, 2018, 4:06 PM

  Presenters

  • Kendra Letchworth-Weaver

    • Argonne National Lab
    • Argonne National Laboratory

  Authors

  • Kendra Letchworth-Weaver

    • Argonne National Lab
    • Argonne National Laboratory

  • Katherine Harmon

    • Northwestern University

  • Alex Gaiduk

    • Institute for Molecular Engineering, University of Chicago
    • University of Chicago

  • Federico Gilberti

    • University of Chicago

  • Francois Gygi

    • Department of Computer Science, University of California Davis
    • University of California, Davis
    • Univ of California - Davis

  • Maria Chan

    • Argonne Natl Lab
    • Argonne National Lab
    • Argonne National Laboratory

  • Giulia Galli

    • Institute for Molecular Engineering, University of Chicago
    • Univ of Chicago
    • University of Chicago
    • Institute for Molecular Engineering, University of Chicago; Argonne National Laboratory
    • Institute for Molecular Engineering, University of Chicago, Chicago, IL, United States and Materials Science Division, Argonne National Laboratory
    • University of Chicago; Argonne National Laboratory
    • Institute for Molecular Engineering, Univ of Chicago

  • Paul Fenter

    • Argonne National Lab

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• DFT-based embedding theories: Wavefunction-embedding, dynamics, excited states, and applications

  Invited

  March 7, 2018, 4:06 PM – March 7, 2018, 4:42 PM

  Presenters

  • Thomas Miller

    • Caltech
    • Division of Chemistry and Chemical Engineering, California Institute of Technology
    • Chemistry and Chemical Engineering, Caltech
    • California Institute of Technology
    • Division of Chemistry and Chemical Engineering, Caltech
    • Chemistry & Chemical Engineering, Caltech

  Authors

  • Thomas Miller

    • Caltech
    • Division of Chemistry and Chemical Engineering, California Institute of Technology
    • Chemistry and Chemical Engineering, Caltech
    • California Institute of Technology
    • Division of Chemistry and Chemical Engineering, Caltech
    • Chemistry & Chemical Engineering, Caltech

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• Applying Exact Conditions to Machine Learned Density Functionals

  ORAL

  March 7, 2018, 4:42 PM – March 7, 2018, 4:54 PM

  Presenters

  • Jacob Hollingsworth

    • University of California Irvine

  Authors

  • Jacob Hollingsworth

    • University of California Irvine

  • Li Li

    • Google Accelerated Sciences

  • Kieron Burke

    • Physics and Chemistry, Univ of California - Irvine
    • Chemistry, Univ of California - Irvine
    • University of California Irvine
    • Chemistry, University of California
    • Chemistry, University of California, Irvine
    • University of California, Irvine
    • Univ of California - Irvine
    • Department of Chemistry, University of California-Irvine

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• Generating Generalized K-point Grids on the fly

  ORAL

  March 7, 2018, 4:54 PM – March 7, 2018, 5:06 PM

  Presenters

  • Wiley Morgan

    • Brigham Young University
    • Physics and Astronomy, Brigham Young University

  Authors

  • Wiley Morgan

    • Brigham Young University
    • Physics and Astronomy, Brigham Young University

  • Parker Hamilton

    • Brigham Young University

  • John Christensen

    • Brigham Young University

  • Rod Forcade

    • Brigham Young University

  • Gus Hart

    • Brigham Young Univ - Provo
    • Brigham Young University
    • Physics and Astronomy, Brigham Young University

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• Inclusion of the ionic zero-point motion in the density functional theory-beyond the Born-Oppenheimer approximation

  ORAL

  March 7, 2018, 5:06 PM – March 7, 2018, 5:18 PM

  Presenters

  • Efstratios Manousakis

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

  Authors

  • Efstratios Manousakis

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

  • Grigory Kolesov

    • School of Engineering and Applied Sciences, Harvard University
    • Physics, Harvard University
    • Department of Physics, Harvard University
    • School of Engineering and Applied Science, Harvard University

  • Efthimios Kaxiras

    • Department of Physics, Harvard University
    • Harvard Univ
    • Harvard University
    • Physics, Harvard University
    • School of Engineering and Applied Science, Harvard University

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• <u>Utilizing Advanced Kinetic Energy Density Based Ingredients for Novel Local Hybrid Mixing Functions</u>

  ORAL

  March 7, 2018, 5:18 PM – March 7, 2018, 5:30 PM

  Presenters

  • James Furness

    • Physics and Engineering Physics, Tulane University
    • Physics, Tulane University

  Authors

  • James Furness

    • Physics and Engineering Physics, Tulane University
    • Physics, Tulane University

  • Jianwei Sun

    • Tulane Univ
    • Physics and Engineering Physics, Tulane Univ
    • Physics and Engineering Physics, Tulane University
    • Physics, Tulane University
    • Department of Physics and Engineering Physics, Tulane University

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