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

Presentations

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

  Invited

  March 15, 2021, 8:00 AM – March 15, 2021, 8:36 AM

  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

  March 15, 2021, 8:36 AM – March 15, 2021, 8:48 AM

  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

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• First-Principles Studies of Photoluminescence of Defects in Semiconductors

  ORAL

  March 15, 2021, 8:48 AM – March 15, 2021, 9:00 AM

  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

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• First-principles study of electron, phonon, magnon dispersions and heat capacities of antiferromagnetic L₁₀-type MnPt

  ORAL

  March 15, 2021, 9:00 AM – March 15, 2021, 9:12 AM

  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

  March 15, 2021, 9:12 AM – March 15, 2021, 9:24 AM

  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

  March 15, 2021, 9:24 AM – March 15, 2021, 9:36 AM

  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 →

• First Principles Density Functional Theory Study of Polarons in Transition Metal Oxides

  ORAL

  March 15, 2021, 9:36 AM – March 15, 2021, 9:48 AM

  Presenters

  • Hori Pada Sarker

    • University of Texas at Arlington

  Authors

  • Hori Pada Sarker

    • University of Texas at Arlington

  • Muhammad Huda

    • University of Texas at Arlington

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• Toward precise simulations of the coupled ultrafast dynamics of electrons and atomic vibrations in materials

  ORAL

  March 15, 2021, 9:48 AM – March 15, 2021, 10:00 AM

  Presenters

  • Xiao Tong

    • Caltech

  Authors

  • Xiao Tong

    • Caltech

  • Marco Bernardi

    • Caltech
    • California Institute of Technology
    • Department of Applied Physics and Materials Science, California Institute of Technology
    • Applied Physics & Materials Science, Caltech

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• Ab initio ultrafast spin dynamics in solds

  ORAL

  March 15, 2021, 10:00 AM – March 15, 2021, 10:12 AM

  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

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

  ORAL

  March 15, 2021, 10:12 AM – March 15, 2021, 10:24 AM

  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

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

  ORAL

  March 15, 2021, 10:24 AM – March 15, 2021, 10:36 AM

  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

  March 15, 2021, 10:36 AM – March 15, 2021, 10:48 AM

  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

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• First-Principles Investigation of Thermally Activated Delayed Fluorescence Processes

  ORAL

  March 15, 2021, 10:48 AM – March 15, 2021, 11:00 AM

  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 →