Developments of DFT from Quantum to Statistical Mechanics (I)

Presentations

• Localized Orbital Scaling Correction for Systematic Elimination of Delocalization Error in Density Functional Approximations

  ORAL · Invited

  March 5, 2018, 8:00 AM – March 5, 2018, 8:36 AM

  Presenters

  • Weitao Yang

    • Chemistry, Duke University
    • Duke Univ
    • Department of Chemistry and Department of Physics, Duke Univ

  Authors

  • Weitao Yang

    • Chemistry, Duke University
    • Duke Univ
    • Department of Chemistry and Department of Physics, Duke Univ

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• Directly Patching Exchange-Correlation Energy in Density Functional Theory

  ORAL

  March 5, 2018, 8:36 AM – March 5, 2018, 8:48 AM

  Presenters

  • Chen Huang

    • Department of Scientific Computing, Florida State Univ

  Authors

  • Chen Huang

    • Department of Scientific Computing, Florida State Univ

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

  ORAL

  March 5, 2018, 8:48 AM – March 5, 2018, 9:00 AM

  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

  March 5, 2018, 9:00 AM – March 5, 2018, 9:12 AM

  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

  March 5, 2018, 9:12 AM – March 5, 2018, 9:24 AM

  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

  March 5, 2018, 9:24 AM – March 5, 2018, 9:36 AM

  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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• Classical DFT of Ions in the Electrical Double Layer and Nanofluidics

  Invited

  March 5, 2018, 9:36 AM – March 5, 2018, 10:12 AM

  Presenters

  • Dirk Gillespie

    • Rush University Medical Center

  Authors

  • Dirk Gillespie

    • Rush University Medical Center

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

  ORAL

  March 5, 2018, 10:12 AM – March 5, 2018, 10:24 AM

  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

  March 5, 2018, 10:24 AM – March 5, 2018, 10:36 AM

  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

  March 5, 2018, 10:36 AM – March 5, 2018, 10:48 AM

  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

  March 5, 2018, 10:48 AM – March 5, 2018, 11:00 AM

  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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