Developments of DFT: from Quantum to Statistical Mechanics (VI)

FOCUS · S02

Presentations

  • Non-adiabatic dynamics on a single time-dependent potential energy surface

    Invited

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    Presenters

    • 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

    Authors

    • 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

    View abstract →

  • Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids

    ORAL

    –

    Presenters

    • Beatriz Gonzalez del Rio

      Departamento de Fisica Teorica, Universidad de Valladolid, Department of Mechanical and Aerospace Engineering, Princeton University

    Authors

    • Beatriz Gonzalez del Rio

      Departamento de Fisica Teorica, Universidad de Valladolid, Department of Mechanical and Aerospace Engineering, Princeton University

    • Johannes Dieterich

      Department of Mechanical and Aerospace Engineering, Princeton University, Princeton University

    • Emily Carter

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

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  • van Leeuwen Theorem for Mixed States and Finite Temperature Density Response

    ORAL

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    Presenters

    • James Dufty

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

    Authors

    • James Dufty

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

    • Kai Luo

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

    • Sam Trickey

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

    View abstract →

  • Even-handed subsystem selection in projection-based wavefunction-in-DFT embedding

    ORAL

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    Presenters

    • Matthew Welborn

      Chemistry and Chemical Engineering, Caltech

    Authors

    • Matthew Welborn

      Chemistry and Chemical Engineering, Caltech

    • 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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  • Strong correlation in time-dependent density functional theory

    ORAL

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    Presenters

    • 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

    Authors

    • 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

    • Diego Carrascal

      physics, Universidad de Oviedo

    • Jaime Ferrer

      physics, Universidad de Oviedo

    • Neepa Maitra

      physics, Hunter College, Hunter Coll, Physics and Astronomy, Hunter College, CUNY, Hunter College CUNY and the Graduate Center CUNY, Department of Physics and Astronomy, Hunter College and the City University of New York, Department of Physics and Astronomy , Hunter College of the City University of New York

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  • Fluctuations in density-functional theory for fluids: Theory and computations

    ORAL

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    Presenters

    • Miguel Angel Duran-Olivencia

      Chemical Engineering, Imperial College London, Imperial College London

    Authors

    • Miguel Angel Duran-Olivencia

      Chemical Engineering, Imperial College London, Imperial College London

    • Petr Yatsyshin

      Chemical Engineering, Imperial College London, Imperial College London

    • Antonio Russo

      Imperial College London

    • Serafim Kalliadasis

      Chemical Engineering, Imperial College London, Imperial College London

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  • Understanding interfacial wetting transitions with classical density functional theory

    ORAL

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    Presenters

    • Petr Yatsyshin

      Chemical Engineering, Imperial College London, Imperial College London

    Authors

    • Petr Yatsyshin

      Chemical Engineering, Imperial College London, Imperial College London

    • Miguel Angel Duran-Olivencia

      Chemical Engineering, Imperial College London, Imperial College London

    • Andrew Parry

      Mathematics, Imperial College London

    • Carlos Rascon

      Mathematics, GISC, Universidad Carlos III de Madrid

    • Serafim Kalliadasis

      Chemical Engineering, Imperial College London, Imperial College London

    View abstract →

  • Zero-point motion of molecules: beyond Born-Oppenheimer

    ORAL

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    Presenters

    • 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

    Authors

    • 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

    • 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

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  • Efficient Implementation of the Approximate Exchange Kernel Method

    ORAL

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    Presenters

    • Guo Chen

      Chemistry Department, University of California

    Authors

    • Guo Chen

      Chemistry Department, University of California

    • Matthew Agee

      Chemistry Department, University of California

    • Filipp Furche

      Chemistry, University of California, Irvine, Chemistry Department, University of California, University of California Irvine

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  • The SCAN Meta-GGA : An Efficient Universal Non-Empirical Semi-local Density Functional

    ORAL

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    Presenters

    • 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

    Authors

    • 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

    View abstract →

  • A Novel Generalized Gradient Approximation for the Non-interacting Kinetic Energy Density Functional

    ORAL

    –

    Presenters

    • Kai Luo

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

    Authors

    • Kai Luo

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

    • Valentin Karasiev

      Laboratory for Laser Energetics, University of Rochester

    • Sam Trickey

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

    View abstract →