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First-Principles Modeling of Excited-State Phenomena in Materials I: Plasmons, Phonons, Photons, and Spins

FOCUS · A39 · ID: 354848

Presentations

  • Plasmon-induced excited-state catalysis understood via embedded correlated wavefunction theory

    Invited

    –

    Presenters

    • Emily Carter

      Office of the Chancellor, University of California Los Angeles, University of California, Los Angeles, UCLA, Office of Chancellor, University of California Los Angeles, Office of the Chancellor, University of California, Los Angeles

    Authors

    • John Mark P. Martirez

      Department of Chemical and Biomolecular Engineering, University of California, Los Angeles

    • Junwei L. Bao

      Department of Mechanical and Aerospace Engineering, Princeton University

    • Emily Carter

      Office of the Chancellor, University of California Los Angeles, University of California, Los Angeles, UCLA, Office of Chancellor, University of California Los Angeles, Office of the Chancellor, University of California, Los Angeles

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  • Spin-phonon relaxation in diverse materials from a universal ab initio density matrix approach

    ORAL

    –

    Presenters

    • Junqing Xu

      Chemistry and Biochemistry, University of California, Santa Cruz, University of California, Santa Cruz, USA, University of California, Santa Cruz

    Authors

    • Junqing Xu

      Chemistry and Biochemistry, University of California, Santa Cruz, University of California, Santa Cruz, USA, University of California, Santa Cruz

    • Adela Habib

      Rensselaer Polytechnic Institute

    • Sushant Kumar

      Rensselaer Polytechnic Institute

    • Feng Wu

      Chemistry and Biochemistry, University of California, Santa Cruz, University of California, Santa Cruz

    • Ravishankar Sundararaman

      Rensselaer Polytechnic Institute, Materials Science and Engineering, Rensselaer Polytechnic Institute

    • Yuan Ping

      Chemistry and Biochemistry, University of California, Santa Cruz, University of California, Santa Cruz, USA, University of California, Santa Cruz

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  • Predicting weak-to-strong light-matter coupling in cavities from first principles

    ORAL

    –

    Presenters

    • Derek Wang

      Harvard University

    Authors

    • Derek Wang

      Harvard University

    • Tomas Neuman

      SEAS, Harvard University, Harvard John A. Paulson School of Engineering and Applied Sciences, Harvard University, Harvard University

    • Johannes Flick

      Harvard John A. Paulson School of Engineering and Applied Sciences, Harvard University, Harvard University

    • Prineha Narang

      SEAS, Harvard University, Harvard University, John A. Paulson School of Engineering and Applied Sciences, Harvard University, School of Engineering and Applied Sciences, Harvard University, Harvard John A. Paulson School of Engineering and Applied Sciences, Harvard University, Harvard University; Aliro Technologies

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  • The effect of pressure (<i>P</i>) on the intrinsic optical dynamics of nitrogen-vacancy NV<sup>-</sup> colored centers in diamond: reexamining the intersystem crossing (ISC) with ΔSCF calculations within density functional theory (DFT) combined to the extended Hubbard model

    ORAL

    –

    Presenters

    • Mariya Romanova

      Ecole Polytechnique, Laboratoire des Solides Irradiés

    Authors

    • Mariya Romanova

      Ecole Polytechnique, Laboratoire des Solides Irradiés

    • Jelena Sjakste

      CNRS, Laboratoire des Solides Irradiés, Laboratoire des Solides Irradies, CNRS, Ecole Polytechnique, Institut Polytechnique de Paris

    • Michele Casula

      CNRS, Sorbonne Université, Institut de Minéralogie, de Physique des Matériaux, et de Cosmochimie

    • Nathalie Vast

      CEA-Saclay, Laboratoire des Solides Irradiés

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  • Magnetocrystalline Anisotropy and Potential Switching in Antiferromagnetic Fe<sub>2</sub>As

    ORAL

    –

    Presenters

    • Kisung Kang

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

    Authors

    • Kisung Kang

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

    • Kexin Yang

      University of Illinois at Urbana-Champaign

    • David Cahill

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

    • Andre Schleife

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

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  • First-principles study of the phonons and crystal-field excitations in the magnetodielectric regime of Ce2O3

    ORAL

    –

    Presenters

    • Yueqing Chang

      University of Illinois at Urbana-Champaign

    Authors

    • Yueqing Chang

      University of Illinois at Urbana-Champaign

    • Astha Sethi

      University of Illinois at Urbana-Champaign

    • John Slimak

      University of Illinois at Urbana-Champaign

    • Lucas Wagner

      University of Illinois at Urbana-Champaign

    • S. Lance Cooper

      University of Illinois at Urbana-Champaign

    View abstract →

  • Matter-Beam Interactions: Photochemistry with Virtual Photons?

    ORAL

    –

    Presenters

    • David Lingerfelt

      Center for Nanophase Materials Sciences, Oak Ridge National Laboratory

    Authors

    • David Lingerfelt

      Center for Nanophase Materials Sciences, Oak Ridge National Laboratory

    • Jacek Jakowski

      Oak Ridge National Laboratory, Oak Ridge National Lab, Center for Nanophase Materials Sciences & Computational Sciences and Engineering Division, Oak Ridge National Laboratory

    • Panchapakesan Ganesh

      Center for Nanophase Materials and Sciences, Oak Ridge National Laboratory, Oak Ridge National Laboratory, Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge National Lab

    • Bobby Sumpter

      Oak Ridge National Laboratory, Oak Ridge National Lab, Center for Nanophase Materials Sciences & Computational Sciences and Engineering Division, Oak Ridge National Laboratory

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  • Discretized Diagonalization for Efficient Berry Curvature Integration: Application to Electric Polarization

    ORAL

    –

    Presenters

    • John Bonini

      Rutgers University, New Brunswick

    Authors

    • John Bonini

      Rutgers University, New Brunswick

    • David Vanderbilt

      Department of Physics and Astronomy, Piscataway, NJ 08854, Rutgers University, Department of Physics and Astronomy, Rutgers University, New Brunswick, NJ, USA, Department of Physics & Astronomy, Rutgers University, Physics and Astronomy, Rutgers University, Department of Physics and Astronomy, Rutgers University, Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, United States, Rutgers University, Physics, Rutgers University, Department of Physics and Astronomy, Rutgers University, New Brunswick, Rutgers University, New Brunswick

    • Karin M Rabe

      Department of Physics and Astronomy, Rutgers University, New Brunswick, NJ, USA, Rutgers University, New Brunswick, Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA, Dept. of Physics and Astronomy, Rutgers University, New Brunswick, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, United States, Department of Physics and Astronomy, Rutgers University, New Brunswick

    View abstract →