Electronic Structure Methods II

Presentations

• Bringing Electronic Structure Codes into the Modern Software Ecosystem

  ORAL

  March 7, 2019, 2:30 PM – March 7, 2019, 2:42 PM

  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

  View abstract →

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

  ORAL

  March 7, 2019, 2:42 PM – March 7, 2019, 2:54 PM

  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

  March 7, 2019, 2:54 PM – March 7, 2019, 3:06 PM

  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

  March 7, 2019, 3:06 PM – March 7, 2019, 3:18 PM

  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

  March 7, 2019, 3:18 PM – March 7, 2019, 3:30 PM

  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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• Density-functional theory for noncollinear magnetism: exact and approximate results on small Hubbard chains

  ORAL

  March 7, 2019, 3:30 PM – March 7, 2019, 3:42 PM

  Presenters

  • Edward Pluhar

    • University of Missouri

  Authors

  • Edward Pluhar

    • University of Missouri

  • Carsten Ullrich

    • University of Missouri

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• Metals: Automatic <i>k</i>-point generation for a 60% speed-up of total energy calculations

  ORAL

  March 7, 2019, 3:42 PM – March 7, 2019, 3:54 PM

  Presenters

  • Gus Hart

    • Brigham Young University
    • Physics and Astronomy, Brigham Young University

  Authors

  • Gus Hart

    • Brigham Young University
    • Physics and Astronomy, Brigham Young University

  • Wiley S Morgan

    • Brigham Young University

  • Jeremy Jorgensen

    • Brigham Young University

  • Rodney W. Forcade

    • Brigham Young University

  View abstract →

• Get 10 materials for the price of 1: computationally efficient DFT

  ORAL

  March 7, 2019, 3:54 PM – March 7, 2019, 4:06 PM

  Presenters

  • Jeremy Jorgensen

    • Brigham Young University

  Authors

  • Jeremy Jorgensen

    • Brigham Young University

  • Thomas W. Sederberg

    • Brigham Young University

  • Gus Hart

    • Brigham Young University
    • Physics and Astronomy, Brigham Young University

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• Band Unfolding Made Simple

  ORAL

  March 7, 2019, 4:06 PM – March 7, 2019, 4:18 PM

  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

  March 7, 2019, 4:18 PM – March 7, 2019, 4:30 PM

  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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• Evaluation of self-energy matrix for electrode based on real-space pseudopotential method

  ORAL

  March 7, 2019, 4:30 PM – March 7, 2019, 4:42 PM

  Presenters

  • Shigeru Iwase

    • Department of Physics, University of Tsukuba

  Authors

  • Shigeru Iwase

    • Department of Physics, University of Tsukuba

  • Tomoya Ono

    • Department of Physics, University of Tsukuba

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• On the δ-function broadening in Kubo-Greenwood equation

  ORAL

  March 7, 2019, 4:42 PM – March 7, 2019, 4:54 PM

  Presenters

  • Pavlo Bulanchuk

    • Physics, Pennsylvania State University

  Authors

  • Pavlo Bulanchuk

    • Physics, Pennsylvania State University

  View abstract →

• Minimizing Reflections in Electronic Structure Calculations

  ORAL

  March 7, 2019, 4:54 PM – March 7, 2019, 5:06 PM

  Presenters

  • Gregory Benesh

    • Department of Physics, Baylor University

  Authors

  • Gregory Benesh

    • Department of Physics, Baylor University

  • Roger Haydock

    • Department of Physics, University of Oregon
    • University of Oregon

  View abstract →

• Long-wavelength density-functional perturbation theory

  ORAL

  March 7, 2019, 5:06 PM – March 7, 2019, 5:18 PM

  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

  View abstract →

• WITHDRAWN ABSTRACT

  COFFEE_KLATCH

  March 7, 2019, 5:18 PM – March 7, 2019, 5:30 PM

  View abstract →