Developments of DFT from Quantum to Statistical Mechanics (I)

FOCUS · A02

Presentations

  • How Derivative Discontinuities in the Energy Yield Interatomic Steps in the Exact Kohn-Sham Potential of Density-Functional Theory

    ORAL

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    Presenters

    • Eli Kraisler

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

    Authors

    • Eli Kraisler

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

    • Matt Hodgson

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

    • 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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  • Temperature and the strong-interaction limit of density functional theory

    ORAL

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    Presenters

    • Aurora Pribram-Jones

      Lawrence Livermore National Lab, Department of Chemistry, University of California, Berkeley, Quantum Simulations Group/Department of Chemistry, LLNL/UC Berkeley

    Authors

    • Aurora Pribram-Jones

      Lawrence Livermore National Lab, Department of Chemistry, University of California, Berkeley, Quantum Simulations Group/Department of Chemistry, LLNL/UC Berkeley

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  • Comparison of electronic properties of atoms with <i>d</i> orbitals using coupled-cluster singles and doubles (CCSD) and self-energy functional theory

    ORAL

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    Presenters

    • Taichi Kosugi

      Department of Applied Physics, University of Tokyo, The University of Tokyo

    Authors

    • Taichi Kosugi

      Department of Applied Physics, University of Tokyo, The University of Tokyo

    • Hirofumi Nishi

      The University of Tokyo, Department of Applied Physics, University of Tokyo

    • Yoritaka Furukawa

      The University of Tokyo, Department of Applied Physics, University of Tokyo

    • Yu-ichiro Matsushita

      Department of Applied Physics, University of Tokyo, The University of Tokyo

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  • Comprehensive study of coupled-cluster singles and doubles Green function (GFCCSD) on periodic systems

    ORAL

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    Presenters

    • Yoritaka Furukawa

      The University of Tokyo, Department of Applied Physics, University of Tokyo

    Authors

    • Yoritaka Furukawa

      The University of Tokyo, Department of Applied Physics, University of Tokyo

    • Taichi Kosugi

      The University of Tokyo

    • Hirofumi Nishi

      The University of Tokyo, Department of Applied Physics, University of Tokyo

    • Yu-ichiro Matsushita

      Department of Applied Physics, University of Tokyo, The University of Tokyo

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  • Direct Extraction of Excitation Energies from Ensemble Density-Functional Theory

    ORAL

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    Presenters

    • Zenghui Yang

      Microsystem and Terahertz Research Center, China Academy of Engineering Physics

    Authors

    • Zenghui Yang

      Microsystem and Terahertz Research Center, China Academy of Engineering Physics

    • Aurora Pribram-Jones

      Lawrence Livermore National Lab, Department of Chemistry, University of California, Berkeley, Quantum Simulations Group/Department of Chemistry, LLNL/UC Berkeley

    • 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

    • Carsten Ullrich

      Physics and Astronomy, University of Missouri, Univ of Missouri - Columbia, University of Missouri, Department of Physics and Astronomy, University of Missouri, Columbia

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  • Orbital-free density functional theory with atom-centered density matrices

    ORAL

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    Presenters

    • William Witt

      Princeton University

    Authors

    • William Witt

      Princeton University

    • Johannes Dieterich

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

    • Florian Libisch

      Vienna University of Technology

    • Emily Carter

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

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  • On the development of non-adiabatic functionals in real-time TDDFT

    ORAL

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    Presenters

    • Lionel Lacombe

      Department of Physics and Astronomy , Hunter College of the City University of New York

    Authors

    • Lionel Lacombe

      Department of Physics and Astronomy , Hunter College of the City University of New York

    • Johanna Ildemar Fuks

      Departamento de Fisica, Universidad de Buenos Aires

    • 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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  • The GW Self-Screening Error and its Correction Using a Local Density-Functional

    ORAL

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    Presenters

    • Jack Wetherell

      Department of Physics, University of York, and European Theoretical Spectroscopy Facility

    Authors

    • Jack Wetherell

      Department of Physics, University of York, and European Theoretical Spectroscopy Facility

    • Matthew Hodgson

      Max-Planck-Institut fur Mikrostrukturphysik

    • Rex Godby

      Department of Physics, University of York, and European Theoretical Spectroscopy Facility

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