Excited State VIII: Hybrid Materials and Molecules

Presentations

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

  ORAL · Invited

  March 18, 2022, 12:30 PM – March 18, 2022, 1:06 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, 1:06 PM – March 18, 2022, 1:18 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, 1:18 PM – March 18, 2022, 1:30 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, 1:30 PM – March 18, 2022, 1:42 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, 1:42 PM – March 18, 2022, 1:54 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, 1:54 PM – March 18, 2022, 2:06 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, 2:06 PM – March 18, 2022, 2:18 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, 2:18 PM – March 18, 2022, 2:30 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, 2:30 PM – March 18, 2022, 2:42 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, 2:42 PM – March 18, 2022, 2:54 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, 2:54 PM – March 18, 2022, 3:06 PM

  Presenters

  • Charles Cardot

    University of Washington

  Authors

  • Charles Cardot

    University of Washington

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