First Principles Modeling of Excited-State Phenomena in Materials: TDDFT and Applications

Presentations

• Towards real-time TDDFT for excitons in solids

  ORAL · Invited

  March 6, 2024, 11:30 AM – March 6, 2024, 12:06 PM

  Presenters

  • Carsten A Ullrich

    • University of Missouri

  Authors

  • Carsten A Ullrich

    • University of Missouri

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• Wigner-Seitz Truncated TDDFT Approach for the Calculation of Exciton Binding Energies in Solids

  ORAL

  March 6, 2024, 12:06 PM – March 6, 2024, 12:18 PM

  Publication: [1] Y. M. Byun et al., Phys. Rev. B 95, 205136 (2017)
  [2] M. Arruabarrena et al., arXiv:2303.13389 (2023)
  [3] B. Gu et al., Phys. Rev. B 87, 125301 (2013)
  [4] J. Sun et al., Phys. Rev. Res. 2, 013091 (2020)

  Presenters

  • Mikel Arruabarrena Larrarte

    • Centro de Física de Materiales-MPC (CSIC-UPV/EHU)

  Authors

  • Mikel Arruabarrena Larrarte

    • Centro de Física de Materiales-MPC (CSIC-UPV/EHU)

  • Aritz Leonardo

    • University of the Basque Country UPV/EHU

  • Andres Ayuela

    • Centro de Física de Materiales-MPC, DIPC, 20018 San Sebastián
    • Centro de Física de Materiales-MPC, DIPC

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• High Harmonic Generation in VO₂: First Principles Study

  ORAL

  March 6, 2024, 12:18 PM – March 6, 2024, 12:30 PM

  Presenters

  • Didarul Alam

    • University of Central Florida and University of Missouri-Columbia

  Authors

  • Didarul Alam

    • University of Central Florida and University of Missouri-Columbia

  • Michael Chini

    • University of Central Florida

  • Volodymyr Turkowski

    • University of Central Florida

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• Hubbard-corrected Liouville-Lanczos TDDFT for accurate modeling of spin-wave excitations

  ORAL

  March 6, 2024, 12:30 PM – March 6, 2024, 12:42 PM

  Presenters

  • Iurii Timrov

    • Ecole Polytechnique Federale de Lausanne

  Authors

  • Iurii Timrov

    • Ecole Polytechnique Federale de Lausanne

  • Luca Binci

    • Ecole Polytechnique Federale de Lausanne

  • Nicola Marzari

    • Ecole Polytechnique Federale de Lausanne
    • THEOS, EPFL; NCCR MARVEL; LSM Paul Scherrer Insitut
    • EPFL
    • THEOS, EPFL; NCCR, MARVEL; LMS, Paul Scherrer Institut

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• Real-time proton-induced electron and ion dynamics in MgO slab

  ORAL

  March 6, 2024, 12:42 PM – March 6, 2024, 12:54 PM

  Presenters

  • Yifan Yao

    • University of Illinois at Urbana-Champaign

  Authors

  • Yifan Yao

    • University of Illinois at Urbana-Champaign

  • Andre Schleife

    • University of Illinois at Urbana-Champaign

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• First Principles Investigations of NV-like centers in oxides

  ORAL

  March 6, 2024, 12:54 PM – March 6, 2024, 1:06 PM

  Presenters

  • Vrindaa Somjit

    • Argonne National Laboratory

  Authors

  • Vrindaa Somjit

    • Argonne National Laboratory

  • Joel Davidsson

    • Linkoping University

  • Yu Jin

    • University of Chicago

  • Giulia Galli

    • University of Chicago

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• Exploration of the Optical Properties of Point Defects in Semiconductors and Insulators using Time-dependent Density Functional Theory

  ORAL · Invited

  March 6, 2024, 1:06 PM – March 6, 2024, 1:42 PM

  Publication: Yu Jin, Victor Wen-zhe Yu, Marco Govoni, Andrew C Xu, and Giulia Galli, "Excited state properties of point defects in semiconductors and insulators investigated with time-dependent density functional theory", J. Chem. Theory Comput. Accepted (2023).

  Presenters

  • Yu Jin

    • University of Chicago

  Authors

  • Yu Jin

    • University of Chicago

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• Accurate defect electronic structure from non-empirical range-separated hybrid functionals: the case of oxygen vacancies in ZnO

  ORAL

  March 6, 2024, 1:42 PM – March 6, 2024, 1:54 PM

  Publication: [1] D. Wing, G. Ohad, J. B. Haber, M. R. Filip, S. E. Gant, J. B. Neaton, and L. Kronik, PNAS, e2104556118, (2021).

  Presenters

  • Sijia Ke

    • University of California, Berkeley

  Authors

  • Sijia Ke

    • University of California, Berkeley

  • Stephen E Gant

    • University of California, Berkeley

  • Leeor Kronik

    • Weizmann Institute of Science

  • Jeffrey B Neaton

    • Lawrence Berkeley National Laboratory and UC-Berkeley

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• Excited-State Dynamics and Optically Detected Magnetic Resonance of Solid-State Spin Defects from First-Principles

  ORAL

  March 6, 2024, 1:54 PM – March 6, 2024, 2:06 PM

  Presenters

  • Kejun LI

    • University of California, Santa Cruz

  Authors

  • Kejun LI

    • University of California, Santa Cruz

  • Vsevolod Dergachev

    • University of Nevada, Reno

  • Ilya D Dergachev

    • University of Nevada, Reno

  • Shimin Zhang

    • University of Wisconsin-Madison

  • Sergey A Varganov

    • University of Nevada, Reno

  • Yuan Ping

    • University of Wisconsin - Madison
    • University of Wisconsin Madison
    • University of Wisconsin-Madison

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• Attosecond electron dynamics in Floquet phases probed with time-resolved ARPES from TDDFT

  ORAL

  March 6, 2024, 2:06 PM – March 6, 2024, 2:18 PM

  Presenters

  • Ofer Neufeld

    • Max Planck Institute for the Structure & Dynamics of Matter

  Authors

  • Ofer Neufeld

    • Max Planck Institute for the Structure & Dynamics of Matter

  • Hannes Huebener

    • MPSD

  • Umberto De Giovannini

    • Università degli Studi di Palermo, Dipartimento di Fisica e Chimica—Emilio Segrè

  • Angel Rubio

    • Max Planck Institute for the Structure & Dynamics of Matter
    • Max Planck Institute for the Structure and Dynamics of Matter
    • Max Planck Institute for the Structure &
    • Max Planck Institute for the Structure & Dynamics of Matter; Center for Computational Quantum Physics, Flatiron Institute
    • Center for Computational Quantum Physics, Flatiron Institute
    • Max Planck Institute for the Structure and Dynamics of Matter - Flatiron Institute
    • Max Planck Institute for Structure and Dynamics of Matter

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