First-principles Modeling of Excited-state Phenomena in Materials V: Time-dependent Density Functional Theory

Presentations

• Time-dependent density functional perturbation theory (TDDFPT) with Liouville-Lanczos recursion chains for large system-sizes: dispersion of the conventional and acoustic surface plasmons of high Miller-index vicinal surfaces of gold. Effect of spin-orbit coupling and of the surface geometry.

  Invited

  March 5, 2019, 11:15 AM – March 5, 2019, 11:51 AM

  Presenters

  • Nathalie Vast

    • Ecole Polytechnique, Laboratoire des Solides Irradiés, CEA-DRF-IRAMIS, CNRS UMR 7642, France
    • Laboratoire des Solides Irradiés, CEA-DRF-IRAMIS, Ecole Polytechnique, CNRS UMR 7642

  Authors

  • Nathalie Vast

    • Ecole Polytechnique, Laboratoire des Solides Irradiés, CEA-DRF-IRAMIS, CNRS UMR 7642, France
    • Laboratoire des Solides Irradiés, CEA-DRF-IRAMIS, Ecole Polytechnique, CNRS UMR 7642

  • Oleksandr MOTORNYI

    • Laboratoire des Solides Irradiés, CEA-DRF-IRAMIS, Ecole Polytechnique, CNRS UMR 7642

  • Andrea Dal Corso

    • SISSA

  View abstract →

• Propagation of maximally localized Wannier functions in real-time TDDFT

  ORAL

  March 5, 2019, 11:51 AM – March 5, 2019, 12:03 PM

  Presenters

  • Dillon C. Yost

    • Department of Chemistry, University of North Carolina at Chapel Hill
    • University of North Carolina at Chapel Hill

  Authors

  • Dillon C. Yost

    • Department of Chemistry, University of North Carolina at Chapel Hill
    • University of North Carolina at Chapel Hill

  • Yi Yao

    • Department of Chemistry, University of North Carolina at Chapel Hill
    • University of North Carolina at Chapel Hill

  • Yosuke Kanai

    • University of North Carolina, Chapel Hill
    • University of North Carolina at Chapel Hill
    • Department of Chemistry, University of North Carolina at Chapel Hill

  View abstract →

• Maxwell+TDDFT multiscale simulation for optical response of nanomaterials

  ORAL

  March 5, 2019, 12:03 PM – March 5, 2019, 12:15 PM

  Presenters

  • Mitsuharu Uemoto

    • University of Tsukuba

  Authors

  • Mitsuharu Uemoto

    • University of Tsukuba

  • Kazuhiro Yabana

    • Center for computational sciences, University of Tsukuba
    • Center for Computational Sciences, University of Tsukuba
    • University of Tsukuba

  View abstract →

• Maxwell + First-Principles TDDFT-MD Multi-Scale Simulation and Application to Impulsive Stimulated Raman Scattering Spectroscopy

  ORAL

  March 5, 2019, 12:15 PM – March 5, 2019, 12:27 PM

  Presenters

  • Atsushi Yamada

    • Center for Computational Sciences, University of Tsukuba

  Authors

  • Atsushi Yamada

    • Center for Computational Sciences, University of Tsukuba

  • Kazuhiro Yabana

    • Center for computational sciences, University of Tsukuba
    • Center for Computational Sciences, University of Tsukuba
    • University of Tsukuba

  View abstract →

• Microscopic and macroscopic Maxwell-TDDFT descriptions for light-matter interaction in thin materials

  ORAL

  March 5, 2019, 12:27 PM – March 5, 2019, 12:39 PM

  Presenters

  • Shunsuke Yamada

    • Center for computational sciences, University of Tsukuba

  Authors

  • Shunsuke Yamada

    • Center for computational sciences, University of Tsukuba

  • Masashi Noda

    • Center for computational sciences, University of Tsukuba
    • Center for Computational Sciences, University of Tsukuba

  • Katsuyuki Nobusada

    • Institute for Molecular Science
    • Department of Theoretical and Computational Molecular Science, Institute for Molecular Science

  • Kazuhiro Yabana

    • Center for computational sciences, University of Tsukuba
    • Center for Computational Sciences, University of Tsukuba
    • University of Tsukuba

  View abstract →

• Magnetic Exciations in TDDFT with GGA kernel

  ORAL

  March 5, 2019, 12:39 PM – March 5, 2019, 12:51 PM

  Presenters

  • Nisha Singh

    • Theory, Max-Planck Institute of Microstructure Physics

  Authors

  • Nisha Singh

    • Theory, Max-Planck Institute of Microstructure Physics

  • Peter Elliott

    • Theory, Max-Planck Institute of Microstructure Physics
    • Max Planck Institute for Microstructure Physics

  • Tashi Nautiyal

    • Physics, Indian Institute of Technology Roorkee

  • J. Kay Dewhurst

    • Theory, Max-Planck Institute of Microstructure Physics
    • Max Planck Institute for Microstructure Physics

  • Sangeeta Sharma

    • Max Born Institute for Nonlinear Optics and Short Pulse Spectorscopy

  View abstract →

• Orbital magneto-optical response of periodic insulators from first principles

  ORAL

  March 5, 2019, 12:51 PM – March 5, 2019, 1:03 PM

  Presenters

  • David Strubbe

    • University of California, Merced
    • Department of Physics, University of California, Merced
    • Physics, University of California, Merced

  Authors

  • David Strubbe

    • University of California, Merced
    • Department of Physics, University of California, Merced
    • Physics, University of California, Merced

  • Irina Lebedeva

    • Departamento de Física de Materiales, Universidad del País Vasco UPV/EHU, San Sebastián

  • Ilya V. Tokatly

    • Universidad del País Vasco UPV/EHU, Donostia International Physics Center, and IKERBASQUE

  • Angel Rubio

    • Max Planck Institute for the Structure and Dynamics of Matter
    • Max Planck Institute for the Structure and Dynamics of Matter and Center for Free-Electron Laser Science
    • Max-Planck Institute for the structure and dynamics of matter
    • Max Planck Inst Structure & Dynamics of Matter
    • Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany
    • Universidad del País Vasco UPV/EHU and Max Planck Institute for the Structure and Dynamics of Matter
    • Theory, Max Planck Institute for the Structure and Dynamics of Matter (MPSD)

  View abstract →

• A General Model Order Reduction Scheme for the Evaluation of Spectroscopic Properties and Excited States

  ORAL

  March 5, 2019, 1:03 PM – March 5, 2019, 1:15 PM

  Presenters

  • David Williams-Young

    • Computational Research Division, Lawrence Berkeley National Laboratory

  Authors

  • David Williams-Young

    • Computational Research Division, Lawrence Berkeley National Laboratory

  • Roel Van Beeumen

    • Computational Research Division, Lawrence Berkeley National Laboratory

  • Chao Yang

    • Computational Research Division, Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory

  • Xiaosong Li

    • University of Washington
    • University of Washington, Seattle
    • Department of Chemistry, University of Washington
    • Chemistry, University of Washington

  View abstract →

• Truncated methods applied to the direct calculation of exciton binding energies.

  ORAL

  March 5, 2019, 1:15 PM – March 5, 2019, 1:27 PM

  Presenters

  • Aritz Leonardo

    • University of the Basque Country

  Authors

  • Aritz Leonardo

    • University of the Basque Country

  • Mikel Arruabarrena

    • centro de fisica de materiales (CFM)

  • Aitor Bergara

    • University of the Basque Country

  • Andres Ayuela

    • centro de fisica de materiales (CFM)
    • Donostia International Physics Center, Centro de Fisica de Materiales-MPC CSIC-UPV/EHU, 20018 San Sebastian, Spain

  View abstract →

• Simulating valence and core excitons in solids within velocity-gauge real-time TDDFT.

  ORAL

  March 5, 2019, 1:27 PM – March 5, 2019, 1:39 PM

  Presenters

  • Sri Chaitanya Das Pemmaraju

    • SLAC National Accelerator Laboratory
    • SLAC, Stanford
    • Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory and Stanford University

  Authors

  • Sri Chaitanya Das Pemmaraju

    • SLAC National Accelerator Laboratory
    • SLAC, Stanford
    • Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory and Stanford University

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• Relativistic real-time time-dependent density functional theory for molecular properties

  ORAL

  March 5, 2019, 1:39 PM – March 5, 2019, 1:51 PM

  Presenters

  • Lukas Konecny

    • Hylleraas Centre for Quantum Molecular Sciences, University of Tromso

  Authors

  • Lukas Konecny

    • Hylleraas Centre for Quantum Molecular Sciences, University of Tromso

  • Marius Kadek

    • 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

  • Michal Repisky

    • Hylleraas Centre for Quantum Molecular Sciences, University of Tromso

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• ABSTRACT WITHDRAWN

  COFFEE_KLATCH

  March 5, 2019, 1:51 PM – March 5, 2019, 2:03 PM

  View abstract →