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First-Principles Modeling of Excited-State Phenomena in Materials V: Method Development

FOCUS · M22 · ID: 381280

Presentations

  • Band structure of semiconductors and insulators from Koopmans-compliant functionals

    ORAL

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    Presenters

    • Riccardo De Gennaro

      École Polytechnique Fédérale de Lausanne, École Polytechnique Fédérale de Lausanne (EPFL), Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne

    Authors

    • Riccardo De Gennaro

      École Polytechnique Fédérale de Lausanne, École Polytechnique Fédérale de Lausanne (EPFL), Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne

    • Nicola Colonna

      Paul Scherrer Institut, Paul Scherrer Institut (PSI), Laboratory for Neutron Scattering and Imaging, and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Paul Scherrer Institute (PSI)

    • Nicola Marzari

      Ecole Polytechnique Federale de Lausanne, Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne, École Polytechnique Fédérale de Lausanne, Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne,, Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne, THEOS, EPFL, École Polytechnique Fédérale de Lausanne (EPFL), Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (E, Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, CH-1015 Lausanne, Switzerland, Theory and simulation of materials (THEOS), National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, Materials Engineering, EPFL, Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne

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  • Band gaps of crystalline solids from Wannier-localization based optimal tuning of a screened range-separated hybrid functional

    ORAL

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    Presenters

    • Dahvyd Wing

      Materials and Interfaces, Weizmann Institute for Science, Department of Materials and Interfaces, Weizmann Institute of Science

    Authors

    • Dahvyd Wing

      Materials and Interfaces, Weizmann Institute for Science, Department of Materials and Interfaces, Weizmann Institute of Science

    • Guy Ohad

      Materials and Interfaces, Weizmann Institute for Science, Department of Materials and Interfaces, Weizmann Institute of Science

    • Jonah Haber

      Physics, University of California at Berkeley, Physics, University of California, Berkeley, Department of Physics, University of California, Berkeley, Department of Physics, University of California Berkeley, University of California Berkeley

    • Marina Filip

      Physics, University of Oxford, Department of Physics, University of Oxford

    • Stephen E Gant

      Physics, University of California, Berkeley, Department of Physics, University of California Berkeley

    • Jeffrey Neaton

      Lawrence Berkeley National Laboratory, Physics, University of California at Berkeley, Physics, University of California, Berkeley, University of California, Berkeley; Lawrence Berkeley National Lab; Kavli Energy NanoScience Institute at Berkeley, Department of Physics, University of California Berkeley, University of California, Berkeley, Physics, University of California, Berkeley, and Materials Sciences Division, Lawrence Berkeley National Laboratory, Molecular Foundry, Lawrence Berkeley National Laboratory, University of California Berkeley

    • Leeor Kronik

      Materials and Interfaces, Weizmann Institute for Science, Department of Materials and Interfaces, Weizmann Institute of Science, Materials and Interfaces, Weizmann Institute of Science, Weizmann Institute of Science, Materials, Weizmann Institute of Science

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  • Averaged cluster approach to including chemical short-range order in KKR-CPA

    ORAL

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    Presenters

    • Vishnu Raghuraman

      Carnegie Mellon Univ, Department of Physics, Carnegie Mellon University

    Authors

    • Vishnu Raghuraman

      Carnegie Mellon Univ, Department of Physics, Carnegie Mellon University

    • Yang Wang

      Carnegie Mellon University, Pittsburgh Supercomput Ctr, Pittsburgh Supercomputing Center, Carnegie Mellon Univ, Pittsburgh Supercomput Ctr, Carnegie Mellon University

    • Michael Widom

      Physics, Carnegie-Mellon University, Pittsburgh, PA 15213, USA, Carnegie Mellon Univ, Department of Physics, Carnegie Mellon University

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  • Kerker mixing scheme for self-consistent muffin-tin based all-electron electronic structure calculations

    ORAL

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    Presenters

    • Miriam Winkelmann

      Peter Grünberg Institute and Institute for Advance Simulation, Forschungszentrum Jülich and JARA

    Authors

    • Miriam Winkelmann

      Peter Grünberg Institute and Institute for Advance Simulation, Forschungszentrum Jülich and JARA

    • Edoardo Di Napoli

      Jülich Supercomputing Centre and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA-CSD

    • Daniel Wortmann

      Peter Grünberg Institute and Institute for Advance Simulation, Forschungszentrum Jülich and JARA

    • Rudolf Zeller

      Peter Grünberg Institute and Institute for Advance Simulation, Forschungszentrum Jülich and JARA

    • Stefan Bluegel

      Forschungszentrum Jülich, Peter Grünberg Institute and Institute for Advance Simulation, Forschungszentrum Jülich and JARA, Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Juelich GmbH, Peter Grünberg Institute (PGI-1), Forschungszentrum Jülich, Peter Gruenberg Institut, Forschungszentrum Jülich, Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA

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  • Effects of screening from electron-hole interactions on quasiparticle excitations within the <i>GW</i> approach

    ORAL

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    Presenters

    • Meng Wu

      University of California at Berkeley and Lawrence Berkeley National Laboratory, University of California, Berkeley

    Authors

    • Meng Wu

      University of California at Berkeley and Lawrence Berkeley National Laboratory, University of California, Berkeley

    • Zhenglu Li

      Department of Physics, University of California, Berkeley, UC Berkeley & Lawrence Berkeley National Laboratory, University of California at Berkeley, and Lawrence Berkeley National Laboratory, University of California at Berkeley and Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory, University of California, Berkeley, Lawrence Berkeley National Laboratory and University of California at Berkeley, Department of physics, University of California at Berkeley, Berkeley, California

    • Steven G Louie

      University of California, Berkeley, Department of Physics, University of California, Berkeley, University of California at Berkeley and Lawrence Berkeley National Laboratory, UC Berkeley & Lawrence Berkeley National Laboratory, University of California at Berkeley, and Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory, Department of physics, University of California at Berkeley, Berkeley, California

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