Developments of DFT from Quantum to Statistical Mechanics (IV)

FOCUS · P02

Presentations

  • Connecting Quantum and Classical DFT

    ORAL

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    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

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

    ORAL

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    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

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    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

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    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

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    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

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    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

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    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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