APS Logo

First-Principles Modeling of Excited-State Phenomena in Materials I: Electron-Phonon and Photon-Phonon Interactions

FOCUS · A22 · ID: 381281

Presentations

  • Understanding electron-mediated photon-phonon interactions from first principles

    Invited

    –

    Presenters

    • Pierre Darancet

      Argonne National Laboratory, Center for Nanoscale Materials, Argonne National Laboratory, Center for Nanoscale Materials, Argonne National Lab

    Authors

    • Sridhar Sadasivam

      Center for Nanoscale Materials, Argonne National Laboratory

    • Anubhab Haldar

      Boston University

    • Maria Chan

      Argonne National Laboratory, Center for Nanoscale Materials, Argonne National Laboratory, Materials Research Center, Northwestern University

    • Sahar Sharifzadeh

      Department of Electrical and Computer Engineering, Boston University, Boston University

    • Pierre Darancet

      Argonne National Laboratory, Center for Nanoscale Materials, Argonne National Laboratory, Center for Nanoscale Materials, Argonne National Lab

    View abstract →

  • Ab initio calculation of polarons: algorithms and benchmarks

    ORAL

    –

    Presenters

    • Chao Lian

      University of Texas at Austin

    Authors

    • Chao Lian

      University of Texas at Austin

    • Weng Hong Sio

      University of Texas at Austin

    • Feliciano Giustino

      Physics, University of Texas at Austin, University of Texas at Austin, Oden Institute for Computational Engineering and Sciences, University of Texas at Austin, Department of Physic, The University of Texas at Austin, Austin, Texas 78712, USA, Oden Institute for Computational Engineering and Sciences, Oden Institute, University of Texas at Austin, Department of Materials, University of Oxford, Department of Physics, University of Texas at Austin, ODEN Institute for Computational Engineering and Sciences, University of Texas at Austin

    View abstract →

  • First-Principles Studies of Photoluminescence of Defects in Semiconductors

    ORAL

    –

    Presenters

    • Yu Jin

      Department of Chemistry, University of Chicago

    Authors

    • Yu Jin

      Department of Chemistry, University of Chicago

    • Marco Govoni

      Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory, Argonne National Laboratory, Materials Science Division, Argonne National Laboratory

    • Giulia Galli

      The University of Chicago, Pritzker School of Molecular Engineering, The University of Chicago, Pritzker School of Molecular Engineering, University of Chicago, University of Chicago, Department of Chemistry, University of Chicago, Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory

    View abstract →

  • First-principles study of electron, phonon, magnon dispersions and heat capacities of antiferromagnetic L<sub>10</sub>-type MnPt

    ORAL

    –

    Presenters

    • Kisung Kang

      Department of Material Science and Engineering and Coordinated Science Laboratory, University of Illinois at Urbana-Champaign, University of Illinois at Urbana-Champaign

    Authors

    • Kisung Kang

      Department of Material Science and Engineering and Coordinated Science Laboratory, University of Illinois at Urbana-Champaign, University of Illinois at Urbana-Champaign

    • David G. Cahill

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

    • Andre Schleife

      Department of Material Science and Engineering and Coordinated Science Laboratory, University of Illinois at Urbana-Champaign, University of Illinois at Urbana-Champaign

    View abstract →

  • Low-Energy Polaron Spectra in the Doped Fröhlich Model

    ORAL

    –

    Presenters

    • Nikolaus Kandolf

      ODEN Institute for Computational Engineering and Sciences, University of Texas at Austin

    Authors

    • Nikolaus Kandolf

      ODEN Institute for Computational Engineering and Sciences, University of Texas at Austin

    • Carla Verdi

      University of Vienna, Univ of Vienna, Department of Materials, University of Oxford

    • Feliciano Giustino

      Physics, University of Texas at Austin, University of Texas at Austin, Oden Institute for Computational Engineering and Sciences, University of Texas at Austin, Department of Physic, The University of Texas at Austin, Austin, Texas 78712, USA, Oden Institute for Computational Engineering and Sciences, Oden Institute, University of Texas at Austin, Department of Materials, University of Oxford, Department of Physics, University of Texas at Austin, ODEN Institute for Computational Engineering and Sciences, University of Texas at Austin

    View abstract →

  • Vibronic Spectra from First Principles: Capturing the Franck-Condon Effect without Born-Oppenheimer Surfaces

    ORAL

    –

    Presenters

    • Kevin Lively

      Theory, Max Planck Inst Structure & Dynamics of Matter, Max Planck Inst Structure & Dynamics of Matter

    Authors

    • Kevin Lively

      Theory, Max Planck Inst Structure & Dynamics of Matter, Max Planck Inst Structure & Dynamics of Matter

    • Aaron Kelly

      Theory, Max Planck Inst Structure & Dynamics of Matter, Max Planck Inst Structure & Dynamics of Matter

    • Shunsuke Sato

      Physics, University of Tsukuba

    • Guillermo Albareda

      Max Planck Inst Structure & Dynamics of Matter

    • Angel Rubio

      Max Plank Institute for the Structure and Dynamics of Matter; Center for Computational Quantum Physics Flatiron Institute, Max Planck Institute for the Structure and Dynamics of Matter, Theory, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Inst Structure & Dynamics of Matter, Physics, Max Planck Institute, Max Planck Institute for Structure and Dynamics of Matter and Center for Free-Electron Laser Science, Max Planck Institute for the Structure and Dynamics of Matter, Center for Free Electron Laser Science, 22761 Hamburg, Germany, Max Planck Institute for the Structure and Dynamics of Matter and Center Free-Electron Laser Science, Hamburg, Germany, Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany, MPSD Hamburg, Max Planck Institute, Max Planck Inst Structure & Dynamics of Matter; Center for Computational Quantum Physics Flatiron Institute, Simons Foundation NY, USA, Theory, Max Planck Inst Structure & Dynamics of Matter

    View abstract →

  • Ab initio ultrafast spin dynamics in solds

    ORAL

    –

    Presenters

    • Junqing Xu

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

    Authors

    • Junqing Xu

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

    • Adela Habib

      Rensselaer Polytechnic Institute, Department of Physics, Applied Physics and Astronomy, Rensselaer Polytechnic Institute, Department of Materials Science and Engineering, Rensselaer Polytechnic Institute

    • Ravishankar Sundararaman

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

    • Yuan Ping

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

    View abstract →

  • <i>Ab initio</i> signatures of phonon-mediated hydrodynamic transport in semimetals

    ORAL

    –

    Presenters

    • Yaxian Wang

      Ohio State Univ - Columbus, Harvard University, John A. Paulson School of Engineering and Applied Sciences, Harvard University

    Authors

    • Yaxian Wang

      Ohio State Univ - Columbus, Harvard University, John A. Paulson School of Engineering and Applied Sciences, Harvard University

    • Georgios Varnavides

      Harvard University, Department of Materials Science and Engineering, Massachusetts Institute of Technology MIT

    • Prineha Narang

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

    View abstract →

  • Conditional wavefunction approach to the structure and dynamics of many-body systems

    ORAL

    –

    Presenters

    • Guillermo Albareda

      Theory, Max Planck Inst Structure & Dynamics of Matter

    Authors

    • Guillermo Albareda

      Theory, Max Planck Inst Structure & Dynamics of Matter

    • Kevin Lively

      Theory, Max Planck Inst Structure & Dynamics of Matter, Max Planck Inst Structure & Dynamics of Matter

    • Shunsuke Sato

      Physics, University of Tsukuba

    • Aaron Kelly

      Theory, Max Planck Inst Structure & Dynamics of Matter, Max Planck Inst Structure & Dynamics of Matter

    • Angel Rubio

      Max Plank Institute for the Structure and Dynamics of Matter; Center for Computational Quantum Physics Flatiron Institute, Max Planck Institute for the Structure and Dynamics of Matter, Theory, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Inst Structure & Dynamics of Matter, Physics, Max Planck Institute, Max Planck Institute for Structure and Dynamics of Matter and Center for Free-Electron Laser Science, Max Planck Institute for the Structure and Dynamics of Matter, Center for Free Electron Laser Science, 22761 Hamburg, Germany, Max Planck Institute for the Structure and Dynamics of Matter and Center Free-Electron Laser Science, Hamburg, Germany, Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany, MPSD Hamburg, Max Planck Institute, Max Planck Inst Structure & Dynamics of Matter; Center for Computational Quantum Physics Flatiron Institute, Simons Foundation NY, USA, Theory, Max Planck Inst Structure & Dynamics of Matter

    View abstract →

  • Vibro-Polariton States from First Principles

    ORAL

    –

    Presenters

    • John Bonini

      Center for Computational Quantum Physics, Flatiron Institute

    Authors

    • John Bonini

      Center for Computational Quantum Physics, Flatiron Institute

    • Johannes Flick

      Center for Computational Quantum Physics, Flatiron Institute, Simons Foundation, Physics, Flatiron Institute, Simons Foundation

    View abstract →

  • First-Principles Investigation of Thermally Activated Delayed Fluorescence Processes

    ORAL

    –

    Presenters

    • Tommaso Francese

      University of Chicago

    Authors

    • Tommaso Francese

      University of Chicago

    • Francois Gygi

      University of California Davis, University of California, Davis

    • Giulia Galli

      The University of Chicago, Pritzker School of Molecular Engineering, The University of Chicago, Pritzker School of Molecular Engineering, University of Chicago, University of Chicago, Department of Chemistry, University of Chicago, Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory

    View abstract →