First-Principles Simulations of Excited-State Phenomena: Excitons and Bethe-Salpeter Equation I

Presentations

• Towards a unified ab initio description of excitations and their dynamics

  ORAL · Invited

  March 6, 2023, 11:30 AM – March 6, 2023, 12:06 PM

  Presenters

  • Claudia Draxl

    • Humboldt University of Berlin

  Authors

  • Claudia Draxl

    • Humboldt University of Berlin

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• First-principles calculations of excitons including radiative recombination and polaritonic effects: the retarded Bethe-Salpeter equation

  ORAL

  March 6, 2023, 12:06 PM – March 6, 2023, 12:18 PM

  Presenters

  • Zachary N Mauri

    • Stanford University

  Authors

  • Zachary N Mauri

    • Stanford University

  • Christopher J Ciccarino

    • Stanford University
    • Harvard University

  • Felipe H da Jornada

    • Stanford University
    • Stanford

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• Phonon-assisted Photoluminescence and Exciton Lifetime in Solids from First Principles

  ORAL

  March 6, 2023, 12:18 PM – March 6, 2023, 12:30 PM

  Presenters

  • Chunhao Guo

    • University of California, Santa Cruz

  Authors

  • Chunhao Guo

    • University of California, Santa Cruz

  • Junqing Xu

    • University of California, Santa Cruz

  • Yuan Ping

    • UC Santa Cruz
    • University of California, Santa Cruz

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• Excited-state force calculations from GW/BSE and DFPT: development and application to organic metal halide perovskites

  ORAL

  March 6, 2023, 12:30 PM – March 6, 2023, 12:42 PM

  Presenters

  • Rafael R Del Grande

    • University of California, Merced

  Authors

  • Rafael R Del Grande

    • University of California, Merced

  • David A Strubbe

    • University of California, Merced

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• Excitonic effects on nonlinear optical responses from first principles

  ORAL

  March 6, 2023, 12:42 PM – March 6, 2023, 12:54 PM

  Presenters

  • Yang-hao Chan

    • Academia Sinica
    • Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan
    • Institute of Atomic and Molecular Sciences, Academia Sinica
    • Lawrence Berkeley National Laboratory

  Authors

  • Yang-hao Chan

    • Academia Sinica
    • Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan
    • Institute of Atomic and Molecular Sciences, Academia Sinica
    • Lawrence Berkeley National Laboratory

  • Steven G Louie

    • University of California at Berkeley
    • University of California, Berkeley
    • University Of California, Berkeley
    • University of California at Berkeley and Lawrence Berkeley National Lab
    • University of California at Berkeley; Lawrence Berkeley National Lab
    • UC Berkeley
    • University of California at Berkeley, and Lawrence Berkeley National Laboratory
    • UC berkeley
    • Lawrence Berkeley National Laboratory
    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • LBNL & UC Berkeley

  • Jiawei Ruan

    • University of California at Berkeley, and Lawrence Berkeley National Laboratory
    • Department of Physics, University of California, Berkeley
    • UC Berkeley

  View abstract →

• Vertical excitation energies of the SiV(0) defect in diamond computed by the Spin-Flip Bethe-Salpeter Equation approach

  ORAL

  March 6, 2023, 12:54 PM – March 6, 2023, 1:06 PM

  Publication: arXiv:2207.04549

  Presenters

  • Bradford A Barker

    • University of California, Merced

  Authors

  • Bradford A Barker

    • University of California, Merced

  • David A Strubbe

    • University of California, Merced

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• Engineering intermediate band states in Cu-intercalated 2D transition metal chalcogenides

  ORAL

  March 6, 2023, 1:06 PM – March 6, 2023, 1:18 PM

  Presenters

  • Chinedu E Ekuma

    • Lehigh University

  Authors

  • Srihari M Kastuar

    • Lehigh University

  • Chinedu E Ekuma

    • Lehigh University

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• A theoretical design of two-dimensional thermally activated delayed fluorescence material

  ORAL

  March 6, 2023, 1:18 PM – March 6, 2023, 1:30 PM

  Presenters

  • Siyu Gao

    • Carnegie Mellon University

  Authors

  • Siyu Gao

    • Carnegie Mellon University

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• Exchange-Driven Intermixing of Bulk and Topological Surface State by Chiral Excitons in Bi₂Se₃

  ORAL

  March 6, 2023, 1:30 PM – March 6, 2023, 1:42 PM

  Presenters

  • Bowen Hou

    • Yale University

  Authors

  • Bowen Hou

    • Yale University

  • Dan Wang

    • Yale University

  • Bradford A Barker

    • University of California, Merced

  • Diana Y Qiu

    • Yale University

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• Flat-band induced excitonic insulator in a carbon-based, triangulene Kagome lattice

  ORAL

  March 6, 2023, 1:42 PM – March 6, 2023, 1:54 PM

  Presenters

  • Jingwei Jiang

    • University of California, Berkeley

  Authors

  • Jingwei Jiang

    • University of California, Berkeley

  • Aidan Delgado

    • Chemistry Department, UC Berkeley

  • Carolin Dusold

    • Chemistry Department, UC Berkeley

  • Adam Cronin

    • Chemistry Department, UC Berkeley

  • Felix R Fischer

    • UC Berkeley
    • Chemistry Department, UC Berkeley and Lawrence Berkeley National Lab

  • Steven G Louie

    • University of California at Berkeley
    • University of California, Berkeley
    • University Of California, Berkeley
    • University of California at Berkeley and Lawrence Berkeley National Lab
    • University of California at Berkeley; Lawrence Berkeley National Lab
    • UC Berkeley
    • University of California at Berkeley, and Lawrence Berkeley National Laboratory
    • UC berkeley
    • Lawrence Berkeley National Laboratory
    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • LBNL & UC Berkeley

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• Excitonic near resonance-enhancement of shift currents in monolayer NbOCl2

  ORAL

  March 6, 2023, 1:54 PM – March 6, 2023, 2:06 PM

  Presenters

  • MingRui Lai

    • Natl Univ of Singapore

  Authors

  • MingRui Lai

    • Natl Univ of Singapore

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• Excitonic properties of monolayer and bulk hexagonal boron nitride

  ORAL

  March 6, 2023, 2:06 PM – March 6, 2023, 2:18 PM

  Publication: 1. Wang, P. et al. Scalable Synthesis of Monolayer Hexagonal Boron Nitride on Graphene with Giant Bandgap Renormalization. Adv. Mater. 2201387 (2022). doi:10.1002/adma.202201387
  2. Laleyan, D. et al. Epitaxial Hexagonal Boron Nitride with High Quantum Efficiency. Photonics Research (Submitted)

  Presenters

  • Woncheol Lee

    • University of Michigan

  Authors

  • Woncheol Lee

    • University of Michigan

  • Ping Wang

    • University of Michigan

  • Qiannan Wen

    • University of Michigan

  • Zetian Mi

    • University of Michigan

  • Mackillo Kira

    • University of Michigan

  • Emmanouil Kioupakis

    • University of Michigan

  View abstract →

• First-Principles Study of the Doping-dependent Exciton and Trion Linewidth in Monolayer MoTe₂

  ORAL

  March 6, 2023, 2:18 PM – March 6, 2023, 2:30 PM

  Presenters

  • Supavit Pokawanvit

    • Stanford University

  Authors

  • Supavit Pokawanvit

    • Stanford University

  • Aurelie Champagne

    • Lawrence Berkeley National Laboratory

  • Jonah B Haber

    • University of California, Berkeley
    • Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory

  • Diana Y Qiu

    • Yale University

  • Jeffrey B Neaton

    • Lawrence Berkeley National Laboratory
    • University of California, Berkeley
    • Department of Physics, University of California, Berkeley; Materials Sciences Division, Lawrence Berkeley National Laboratory; Kavli Energy NanoScience Institute at Berkeley

  • Felipe H da Jornada

    • Stanford University
    • Stanford

  View abstract →