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).<br>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).<br>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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