First-principles Modeling of Excited-State Phenomena in Materials II: Real-time TDDFT

Presentations

• Recent advances in time-dependent density functional theory for applications to electronic excitations and non-adiabatic dynamics

  Invited

  March 5, 2018, 2:15 PM – March 5, 2018, 2:51 PM

  Presenters

  • Efthimios Kaxiras

    Department of Physics, Harvard University, Harvard Univ, Harvard University, Physics, Harvard University, School of Engineering and Applied Science, Harvard University

  Authors

  • Efthimios Kaxiras

    Department of Physics, Harvard University, Harvard Univ, Harvard University, Physics, Harvard University, School of Engineering and Applied Science, Harvard University

  View abstract →

• Long Time Behavior of Time-Dependent Density Functional Theory

  ORAL

  March 5, 2018, 2:51 PM – March 5, 2018, 3:03 PM

  Presenters

  • Normand Modine

    Sandia Natl Labs

  Authors

  • Normand Modine

    Sandia Natl Labs

  • Cheng-Wei Lee

    Univ of Illinois at Urbana-Champaign, Materials Science and Engineering, Univ of Illinois - Urbana, University of Illinois

  • Andre Schleife

    University of Illinois at Urbana-Champaign, Materials Science and Engineering, Univ of Illinois - Urbana, Materials Science and Engineering, University of Illinois, Urbana-Champaign, Materials Science and Engineering, University of Illinois - Urbana, Department of Materials Science and Engineering, University of Illinois, Univ of Illinois at Urbana-Champaign, University of Illinois, University of Illinois at Urbana–Champaign

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• Reproducibility in LR-TDDFT: The Importance of The Continuum of Unoccupied Orbitals

  ORAL

  March 5, 2018, 3:03 PM – March 5, 2018, 3:15 PM

  Presenters

  • Maxime Morinière

    Université de Montréal

  Authors

  • Maxime Morinière

    Université de Montréal

  • Luigi Genovese

    CEA Grenoble, INAC - CEA

  • Thierry Deutsch

    CEA Grenoble

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• Exponential Integrator Methods in Time-Dependent Density Functional Calculations

  ORAL

  March 5, 2018, 3:15 PM – March 5, 2018, 3:27 PM

  Presenters

  • Kalman Varga

    Physics, Vanderbilt University, Physics and Astronomy, Vanderbilt University, Physics and Anstronomy, Vanderbilt University

  Authors

  • Kalman Varga

    Physics, Vanderbilt University, Physics and Astronomy, Vanderbilt University, Physics and Anstronomy, Vanderbilt University

  • Daniel Kidd

    Physics and Astronomy, Vanderbilt University, Physics and Anstronomy, Vanderbilt University

  • Cody Covington

    Physics, Vanderbilt University, Physics and Anstronomy, Vanderbilt University

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• Real-time time-dependent density functional theory using higher-order finite-element methods

  ORAL

  March 5, 2018, 3:27 PM – March 5, 2018, 3:39 PM

  Presenters

  • Bikash Kanungo

    Mechanical Engineering, University of Michigan

  Authors

  • Bikash Kanungo

    Mechanical Engineering, University of Michigan

  • Vikram Gavini

    Mechanical Engineering, University of Michigan

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• Negative differential conductivity in liquid aluminum from real-time density functional theory

  ORAL

  March 5, 2018, 3:39 PM – March 5, 2018, 3:51 PM

  Presenters

  • Xavier Andrade

    Lawrence Livermore Natl Lab

  Authors

  • Xavier Andrade

    Lawrence Livermore Natl Lab

  • Sebastien Hamel

    Lawrence Livermore Natl Lab, Lawrence Livermore National Laboratory

  • Alfredo Correa

    Lawrence Livermore Natl Lab, Lawrence Livermore National Laboratory

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• Projectile's Core Electrons and Large Values of Electronic Stopping

  ORAL

  March 5, 2018, 3:51 PM – March 5, 2018, 4:03 PM

  Presenters

  • Emilio Artacho

    Cavendish Laboratory, University of Cambridge

  Authors

  • Rafi Ullah

    CIC Nanogune

  • Emilio Artacho

    Cavendish Laboratory, University of Cambridge

  • Alfredo Correa

    Lawrence Livermore Natl Lab, Lawrence Livermore National Laboratory

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• Charge equilibration and electronic stopping for silicon projectiles in silicon

  ORAL

  March 5, 2018, 4:03 PM – March 5, 2018, 4:15 PM

  Presenters

  • Andre Schleife

    University of Illinois at Urbana-Champaign, Materials Science and Engineering, Univ of Illinois - Urbana, Materials Science and Engineering, University of Illinois, Urbana-Champaign, Materials Science and Engineering, University of Illinois - Urbana, Department of Materials Science and Engineering, University of Illinois, Univ of Illinois at Urbana-Champaign, University of Illinois, University of Illinois at Urbana–Champaign

  Authors

  • Cheng-Wei Lee

    Univ of Illinois at Urbana-Champaign, Materials Science and Engineering, Univ of Illinois - Urbana, University of Illinois

  • Andre Schleife

    University of Illinois at Urbana-Champaign, Materials Science and Engineering, Univ of Illinois - Urbana, Materials Science and Engineering, University of Illinois, Urbana-Champaign, Materials Science and Engineering, University of Illinois - Urbana, Department of Materials Science and Engineering, University of Illinois, Univ of Illinois at Urbana-Champaign, University of Illinois, University of Illinois at Urbana–Champaign

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• Electronic stopping power of metallic clusters in TDDFT

  ORAL

  March 5, 2018, 4:15 PM – March 5, 2018, 4:27 PM

  Presenters

  • Ivan Maliyov

    SRMP, CEA

  Authors

  • Ivan Maliyov

    SRMP, CEA

  • Jean-Paul Crocombette

    SRMP, CEA, Service de Recherches de Métallurgie Physique, CEA, DEN

  • Fabien Bruneval

    SRMP, CEA

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• Hot-electron mediated diffusion in proton-irradiated MgO

  ORAL

  March 5, 2018, 4:27 PM – March 5, 2018, 4:39 PM

  Presenters

  • Cheng-Wei Lee

    Univ of Illinois at Urbana-Champaign, Materials Science and Engineering, Univ of Illinois - Urbana, University of Illinois

  Authors

  • Cheng-Wei Lee

    Univ of Illinois at Urbana-Champaign, Materials Science and Engineering, Univ of Illinois - Urbana, University of Illinois

  • Andre Schleife

    University of Illinois at Urbana-Champaign, Materials Science and Engineering, Univ of Illinois - Urbana, Materials Science and Engineering, University of Illinois, Urbana-Champaign, Materials Science and Engineering, University of Illinois - Urbana, Department of Materials Science and Engineering, University of Illinois, Univ of Illinois at Urbana-Champaign, University of Illinois, University of Illinois at Urbana–Champaign

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• Electronic Response of Graphene to Ion Irradiation

  ORAL

  March 5, 2018, 4:39 PM – March 5, 2018, 4:51 PM

  Presenters

  • Alina Kononov

    University of Illinois at Urbana-Champaign

  Authors

  • Alina Kononov

    University of Illinois at Urbana-Champaign

  • Andre Schleife

    University of Illinois at Urbana-Champaign, Materials Science and Engineering, Univ of Illinois - Urbana, Materials Science and Engineering, University of Illinois, Urbana-Champaign, Materials Science and Engineering, University of Illinois - Urbana, Department of Materials Science and Engineering, University of Illinois, Univ of Illinois at Urbana-Champaign, University of Illinois, University of Illinois at Urbana–Champaign

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• Quadratic response properties from TDDFT: trials and tribulations

  ORAL

  March 5, 2018, 4:51 PM – March 5, 2018, 5:03 PM

  Presenters

  • Shane Parker

    University of California Irvine

  Authors

  • Shane Parker

    University of California Irvine

  • Dmitrij Rappoport

    Harvard University

  • Filipp Furche

    Chemistry, University of California, Irvine, Chemistry Department, University of California, University of California Irvine

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• Real-time TDDFT simulation of nonlinear effects in the absorption of intense soft X-rays in solid-state systems

  ORAL

  March 5, 2018, 5:03 PM – March 5, 2018, 5:15 PM

  Presenters

  • Sri Chaitanya Das Pemmaraju

    LBNL, 2575 Sand Hill Rd, SLAC - Natl Accelerator Lab

  Authors

  • Sri Chaitanya Das Pemmaraju

    LBNL, 2575 Sand Hill Rd, SLAC - Natl Accelerator Lab

  View abstract →