Electronic Structure Methods II

FOCUS · V18

Presentations

  • Bringing Electronic Structure Codes into the Modern Software Ecosystem

    ORAL

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    Presenters

    • Ran Adler

      Rutgers University, New Brunswick

    Authors

    • Ran Adler

      Rutgers University, New Brunswick

    • Andrey Kutepov

      Condensed Matter Physics & Materials Science Department, Brookhaven National Laboratory, Brookhaven National Laboratory

    • Gabriel Kotliar

      Rutgers University and Brookhaven National Laboratories, Department of Condensed Matter Physics and Materials Science, Upton, New York 11973, USA, Brookhaven National Laboratory, Rutgers University, New Brunswick, Brookhaven National Laboratory, Department of Physics, Rutgers University, Physics, Rutgers University, Rutgers University, New Jersey, USA, Physics and Astronomy Department, Rutgers University, Department of Physics and Astronomy, Rutgers University, NJ

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  • ComDMFT: a Massively Parallel Computer Package for the Electronic Structure of Correlated-Electron Systems

    ORAL

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    Presenters

    • Sangkook Choi

      Brookhaven National Laboratory

    Authors

    • Sangkook Choi

      Brookhaven National Laboratory

    • Patrick Semon

      Brookhaven National Laboratory

    • Byungkyun Kang

      Brookhaven National Laboratory

    • Andrey Kutepov

      Brookhaven National Laboratory

    • Gabriel Kotliar

      Rutgers University and Brookhaven National Laboratories, Department of Condensed Matter Physics and Materials Science, Upton, New York 11973, USA, Brookhaven National Laboratory, Rutgers University, New Brunswick, Brookhaven National Laboratory, Department of Physics, Rutgers University, Physics, Rutgers University, Rutgers University, New Jersey, USA, Physics and Astronomy Department, Rutgers University, Department of Physics and Astronomy, Rutgers University, NJ

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  • Hubbard interactions from density-functional perturbation theory

    ORAL

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    Presenters

    • Iurii Timrov

      EPFL STI IMX THEOS, Ecole polytechnique federale de Lausanne, Ecole polytechnique federale de Lausanne

    Authors

    • Iurii Timrov

      EPFL STI IMX THEOS, Ecole polytechnique federale de Lausanne, Ecole polytechnique federale de Lausanne

    • Matteo Cococcioni

      EPFL STI IMX THEOS, Ecole polytechnique federale de Lausanne, Ecole polytechnique federale de Lausanne

    • Nicola Marzari

      Materials Science & Engineering, École polytechnique fédérale de Lausanne, Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne,, Ecole polytechnique federale de Lausanne, EPFL STI IMX THEOS, Ecole polytechnique federale de Lausanne, Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, THEOS, Ecole Polytechnique Federale de Lausanne, Theory and Simulation of Materials, École Polytechnique Fédérale de Lausanne, Switzerland

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  • RESPACK software to derive ab initio effective low-energy Hamiltonians and its extension to treat materials with strong spin-orbit interaction.

    ORAL

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    Presenters

    • Maxime Charlebois

      Department of Applied Physics, University of Tokyo, Institut quantique, RQMP, Université de Sherbrooke. Present address, University of Tokyo, Applied Physics

    Authors

    • Maxime Charlebois

      Department of Applied Physics, University of Tokyo, Institut quantique, RQMP, Université de Sherbrooke. Present address, University of Tokyo, Applied Physics

    • Yusuke Nomura

      Department of Applied Physics, University of Tokyo

    • Yoshihide Yoshimoto

      Department of Computer Science, University of Tokyo

    • Terumasa Tadano

      Materials Science, National Institute for Materials Science (NIMS), International Center for Young Scientists, National Institute for Materials Science

    • Masatoshi Imada

      Department of Applied Physics, University of Tokyo

    • Kazuma Nakamura

      Quantum Physics Section, Department of Basic Sciences, Kyushu Institute of Technology

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  • Full-potential relativistic four-component Dirac–Kohn–Sham method for periodic systems using Gaussian-type functions

    ORAL

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    Presenters

    • Marius Kadek

      Hylleraas Centre for Quantum Molecular Sciences, University of Tromso

    Authors

    • Marius Kadek

      Hylleraas Centre for Quantum Molecular Sciences, University of Tromso

    • Michal Repisky

      Hylleraas Centre for Quantum Molecular Sciences, University of Tromso

    • Kenneth Ruud

      Hylleraas Centre for Quantum Molecular Sciences, University of Tromso, Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT The Arctic University of Norway

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  • Band Unfolding Made Simple

    ORAL

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    Presenters

    • Sara García Mayo

      Departamento de Física de la Materia Condensada, Univ. Autónoma de Madrid

    Authors

    • Sara García Mayo

      Departamento de Física de la Materia Condensada, Univ. Autónoma de Madrid

    • Jose M Soler

      Departamento de Física de la Materia Condensada, Univ. Autónoma de Madrid, Condensed Matter Physics, Autonomous University of Madrid

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  • Implementation of Distortion Symmetry for the Nudged Elastic Band Method

    ORAL

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    Presenters

    • Jason Munro

      Pennsylvania State University

    Authors

    • Jason Munro

      Pennsylvania State University

    • Vincent Liu

      Pennsylvania State University

    • Venkatraman Gopalan

      Pennsylvania State University, Materials Science and Engineering, Pennsylvania State University, Physics, Pennsylvania State University, Materials Science and Engineering Department, Pennsylvania State University

    • Ismaila Dabo

      Pennsylvania State University, Materials Science and Engineering Department, Pennsylvania State University, Materials Science and Engineering, Pennsylvania State University

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  • Long-wavelength density-functional perturbation theory

    ORAL

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    Presenters

    • Massimiliano Stengel

      ICMAB-CSIC and ICREA, ICREA-Institució Catalana de Recerca i Estudis Avançats, Barcelona, Spain; and Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus UAB, Bellaterra, Spain

    Authors

    • Massimiliano Stengel

      ICMAB-CSIC and ICREA, ICREA-Institució Catalana de Recerca i Estudis Avançats, Barcelona, Spain; and Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus UAB, Bellaterra, Spain

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