Excited State VIII: Hybrid Materials and Molecules

Presentations

• Excited states of solids and nanomaterials using quantum Monte Carlo methods

  ORAL · Invited

  March 18, 2022, 11:30 AM – March 18, 2022, 12:06 PM

  Presenters

  • Paul Kent

    • Oak Ridge National Lab
    • Oak Ridge National Laboratory

  Authors

  • Paul Kent

    • Oak Ridge National Lab
    • Oak Ridge National Laboratory

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• A Novel Pathway from DFT to CI

  ORAL

  March 18, 2022, 12:06 PM – March 18, 2022, 12:18 PM

  Presenters

  • Jose Gustavo Bravo Flores

    • University of Texas at El Paso

  Authors

  • Jose Gustavo Bravo Flores

    • University of Texas at El Paso

  • Alexander I Johnson

    • University of Texas at El Paso

  • Mark R Pederson

    • University of Texas at El Paso

  • Kushantha Withanage

    • Central Michigan Univ
    • University of Texas El Paso
    • The university of Texas at El paso

  • Koblar A Jackson

    • Central Michigan Univ

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• Quasiparticle Electronic Structure and Optical Properties of CdS Quantum Dots and their Assemblies in Different Dimensions

  ORAL

  March 18, 2022, 12:18 PM – March 18, 2022, 12:30 PM

  Presenters

  • Joseph Frimpong

    • Wayne State University

  Authors

  • Joseph Frimpong

    • Wayne State University

  • Sandip Aryal

    • Wayne State University

  • Zhenfei Liu

    • Wayne State University

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• Molecular dielectric embedding GW for ionically bonded hybrid perovskites

  ORAL

  March 18, 2022, 12:30 PM – March 18, 2022, 12:42 PM

  Presenters

  • Jack McArthur

    • Yale University

  Authors

  • Jack McArthur

    • Yale University

  • Marina R Filip

    • University of Oxford
    • Department of Physics, University of Oxford, Oxford OX1 3PJ, United Kingdom.

  • Diana Y Qiu

    • Yale University

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• Excited-state forces in organic metal halide perovskites from GW/BSE calculations

  ORAL

  March 18, 2022, 12:42 PM – March 18, 2022, 12:54 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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• Quantum Simulations of Thermally Activated Delayed Fluorescence in an All-organic Emitter

  ORAL

  March 18, 2022, 12:54 PM – March 18, 2022, 1:06 PM

  Publication: Tommaso Francese, Arpan Kundu, Francois Gygi and Giulia Galli, "Quantum Simulations of Thermally Activated Delayed Fluorescence in an All-organic Emitter", submitted

  Presenters

  • Tommaso Francese

    • University of Chicago

  Authors

  • Tommaso Francese

    • University of Chicago

  • Arpan Kundu

    • University of Chicago

  • Francois Gygi

    • University of California, Davis

  • Giulia Galli

    • University of Chicago
    • University of Chicago and Argonne National Laboratory

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• Quasiparticle and optical properties of phthalocyanine-TMD interfaces from first-principles GW-BSE

  ORAL

  March 18, 2022, 1:06 PM – March 18, 2022, 1:18 PM

  Presenters

  • Zhenfei Liu

    • Wayne State University

  Authors

  • Zhenfei Liu

    • Wayne State University

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• Energy and Charge Transfer Excitations in a Bacterial Reaction Center from First Principles

  ORAL

  March 18, 2022, 1:18 PM – March 18, 2022, 1:30 PM

  Publication: Z. Hashemi, L. Leppert, Assessment of the Ab Initio Bethe-Salpeter Equation Approach for the Low-Lying Excitation Energies of Bacteriochlorophylls and Chlorophylls, J. Phys. Chem. A 125, 2163 (2021).
  S. Volpert, J. Foerster, I. Schelter, S. Kümmel, L. Leppert, Towards an Understanding of Directional Charge Transfer in the Reaction Center of Purple Bacteria, to be submitted (2021).
  Z. Hashemi, M. R. G. Marques, M. Knodt, L. Leppert, Charge Transfer Excitations in Bacteriochlorophyll Dimers from First Principles, in preparation (2021).

  Presenters

  • Linn Leppert

    • Univ of Twente

  Authors

  • Linn Leppert

    • Univ of Twente

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• Optimal polymorphs of tetracene for singlet fission.

  ORAL

  March 18, 2022, 1:30 PM – March 18, 2022, 1:42 PM

  Presenters

  • Rithwik Tom

    • Carnegie Mellon University

  Authors

  • Rithwik Tom

    • Carnegie Mellon University

  • Siyu Gao

    • Carnegie Mellon University

  • Noa Marom

    • Carnegie Mellon University

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• First-principles Studies of Tl activated Scintillator Phosphor Materials: Towards an understanding of the Scintillation mechanism

  ORAL

  March 18, 2022, 1:42 PM – March 18, 2022, 1:54 PM

  Presenters

  • Andrew M Canning

    • Lawrence Berkeley National Laboratory

  Authors

  • Andrew M Canning

    • Lawrence Berkeley National Laboratory

  • Mauro Del Ben

    • Lawrence Berkeley National Laboratory

  • Shivani Srivastava

    • Lawrence Berkeley National Laboratory
    • University of California Berkeley

  • Jaroslaw Glodo

    • Radiation Monitoring Devices, Inc.
    • Radiation Monitoring Devices, Inc

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• Exploration of ab-initio calculations for 3d transition metal Kα X-ray Emission Spectra (XES)

  ORAL

  March 18, 2022, 1:54 PM – March 18, 2022, 2:06 PM

  Presenters

  • Charles Cardot

    • University of Washington

  Authors

  • Charles Cardot

    • University of Washington

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