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DFT and Beyond VII

FOCUS · L58 · ID: 353735

Presentations

  • Self-consistent DFT+U+V study of oxygen vacancies in SrTiO<sub>3</sub>

    ORAL

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    Presenters

    • Chiara Ricca

      University of Bern

    Authors

    • Chiara Ricca

      University of Bern

    • Iurii Timrov

      Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, THEOS, Ecole Polytechnique Fédérale de Lausanne

    • Matteo Cococcioni

      Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, Università di Pavia

    • Nicola Marzari

      École Polytechnique Fédérale de Lausanne, THEOS, Ecole Polytechnique Fédérale de Lausanne, Ecole Polytechnique Federale de Lausanne

    • Ulrich Aschauer

      University of Bern

    View abstract →

  • Spectral function database for correlated materials using beyond-DFT methods

    ORAL

    –

    Presenters

    • Subhasish Mandal

      Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, United States

    Authors

    • Subhasish Mandal

      Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, United States

    • Kristjan Haule

      Department of Physics & Astronomy, Rutgers University, Dept. of Physics and Astronomy, Rutgers University, New Brunswick, Rutgers University, New Brunswick, Rutgers Univeristy, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, United States, Department of Physics and Astronomy, Rutgers University, Rutgers University, Physics, Rutgers University, Physics & Astronomy, Rutgers University, New Brunswick, NJ, USA 08854

    • Karin M Rabe

      Department of Physics and Astronomy, Rutgers University, New Brunswick, NJ, USA, Rutgers University, New Brunswick, Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA, Dept. of Physics and Astronomy, Rutgers University, New Brunswick, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, United States, Department of Physics and Astronomy, Rutgers University, New Brunswick

    • David Vanderbilt

      Department of Physics and Astronomy, Piscataway, NJ 08854, Rutgers University, Department of Physics and Astronomy, Rutgers University, New Brunswick, NJ, USA, Department of Physics & Astronomy, Rutgers University, Physics and Astronomy, Rutgers University, Department of Physics and Astronomy, Rutgers University, Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, United States, Rutgers University, Physics, Rutgers University, Department of Physics and Astronomy, Rutgers University, New Brunswick, Rutgers University, New Brunswick

    View abstract →

  • Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry Dilemma

    ORAL

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    Presenters

    • Joonho Lee

      University of California, Berkeley, Department of Chemistry, Columbia University, Chemistry, Columbia University

    Authors

    • Joonho Lee

      University of California, Berkeley, Department of Chemistry, Columbia University, Chemistry, Columbia University

    • Martin P Head-Gordon

      University of California, Berkeley

    View abstract →

  • PyProcar: A Python library for electronic structure pre/post-processing

    ORAL

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    Presenters

    • Uthpala Herath

      Physics and Astronomy, West Virginia University, West Virginia University, Department of Physics, West Virginia University, Morgantown, WV 26506, USA

    Authors

    • Uthpala Herath

      Physics and Astronomy, West Virginia University, West Virginia University, Department of Physics, West Virginia University, Morgantown, WV 26506, USA

    • Pedram Tavadze

      West Virginia Univ, Physics and Astronomy, West Virginia University, Department of Physics, West Virginia University

    • Xu He

      Physique Théorique des Matériaux, Université de Liège, Materials Theory, University of Liege

    • Eric Bousquet

      Materials Theory, University of Liege, University of Liège

    • Sobhit Singh

      Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA, Department of Physics and Astronomy, Rutgers University

    • Francisco Munoz

      Department of Physics, University of Chile

    • Aldo H Romero

      West Virginia Univ, Physics and Astronomy, West Virginia University, West Virginia University, Department of Physics, West Virginia University, Morgantown, WV 26506, USA

    View abstract →