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

FOCUS · F20

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

    –

    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

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

    ORAL

    –

    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

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

    ORAL

    –

    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

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

    ORAL

    –

    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

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  • Magnetic Exciations in TDDFT with GGA kernel

    ORAL

    –

    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

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

    ORAL

    –

    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)

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

    ORAL

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    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

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

    ORAL

    –

    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

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

    ORAL

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    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

    –

    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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