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, 11:15 AM – March 5, 2018, 11:51 AM

  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, 11:51 AM – March 5, 2018, 12:03 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

  View abstract →

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

  ORAL

  March 5, 2018, 12:03 PM – March 5, 2018, 12:15 PM

  Presenters

  • Maxime Morinière

    • Université de Montréal

  Authors

  • Maxime Morinière

    • Université de Montréal

  • Luigi Genovese

    • CEA Grenoble
    • INAC - CEA

  • Thierry Deutsch

    • CEA Grenoble

  View abstract →

• Exponential Integrator Methods in Time-Dependent Density Functional Calculations

  ORAL

  March 5, 2018, 12:15 PM – March 5, 2018, 12:27 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

  View abstract →

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

  ORAL

  March 5, 2018, 12:27 PM – March 5, 2018, 12:39 PM

  Presenters

  • Bikash Kanungo

    • Mechanical Engineering, University of Michigan

  Authors

  • Bikash Kanungo

    • Mechanical Engineering, University of Michigan

  • Vikram Gavini

    • Mechanical Engineering, University of Michigan

  View abstract →

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

  ORAL

  March 5, 2018, 12:39 PM – March 5, 2018, 12:51 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

  View abstract →

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

  ORAL

  March 5, 2018, 12:51 PM – March 5, 2018, 1:03 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

  View abstract →

• Charge equilibration and electronic stopping for silicon projectiles in silicon

  ORAL

  March 5, 2018, 1:03 PM – March 5, 2018, 1:15 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

  View abstract →

• Electronic stopping power of metallic clusters in TDDFT

  ORAL

  March 5, 2018, 1:15 PM – March 5, 2018, 1:27 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

  View abstract →

• Hot-electron mediated diffusion in proton-irradiated MgO

  ORAL

  March 5, 2018, 1:27 PM – March 5, 2018, 1:39 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

  View abstract →

• Electronic Response of Graphene to Ion Irradiation

  ORAL

  March 5, 2018, 1:39 PM – March 5, 2018, 1:51 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

  View abstract →

• Quadratic response properties from TDDFT: trials and tribulations

  ORAL

  March 5, 2018, 1:51 PM – March 5, 2018, 2:03 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

  View abstract →

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

  ORAL

  March 5, 2018, 2:03 PM – March 5, 2018, 2:15 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 →