Excited State II: Method development-quantum embedding and X-ray Spectroscopy

Presentations

• Absorption Spectra of Solids from Periodic Equation-of-Motion Coupled-Cluster Theory

  ORAL · Invited

  March 15, 2022, 4:00 PM – March 15, 2022, 4:36 PM

  Publication: X. Wang and T. Berkelbach, J. Chem. Theory Comput. 17, 6387 (2021)

  Presenters

  • Xiao Wang

    Simons Foundation

  Authors

  • Xiao Wang

    Simons Foundation

  • Timothy Berkelbach

    Flatiron Institute; Columbia University, Simons Foundation

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• Ground- and Excited-State energies of copper oxide molecules and anions from first principles via the Spin-Flip Bethe-Salpeter Equation approach

  ORAL

  March 15, 2022, 4:36 PM – March 15, 2022, 4:48 PM

  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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• Efficient Treatment of Molecular Excitations in the Liquid phase using stochastic many-body theory

  ORAL

  March 15, 2022, 4:48 PM – March 15, 2022, 5:00 PM

  Publication: Guorong Weng and Vojtěch Vlček , "Efficient treatment of molecular excitations in the liquid phase environment via stochastic many-body theory", J. Chem. Phys. 155, 054104 (2021) https://doi.org/10.1063/5.0058410

  Presenters

  • Guorong Weng

    University of California, Santa Barbara

  Authors

  • Guorong Weng

    University of California, Santa Barbara

  • Vojtech Vlcek

    University of California, Santa Barbara

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• An Exact Double Counting Scheme for Quantum Defect Embedding Theory

  ORAL

  March 15, 2022, 5:00 PM – March 15, 2022, 5:12 PM

  Presenters

  • Nan Sheng

    University of Chicago

  Authors

  • Nan Sheng

    University of Chicago

  • Christian W Vorwerk

    University of Chicago

  • Marco Govoni

    Argonne National Laboratory

  • Giulia Galli

    University of Chicago, University of Chicago and Argonne National Laboratory

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• Benchmarking the Quantum Chemical Methods to Examine Ground and Excited States Electronic Structure of Diatomic Molecules

  ORAL

  March 15, 2022, 5:12 PM – March 15, 2022, 5:24 PM

  Presenters

  • Deepak K Rai

    Indian Institute of Technology Madras

  Authors

  • Deepak K Rai

    Indian Institute of Technology Madras

  • Birabar R Nanda

    Indian Institute of Technology Madras

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• Model analysis of multiplet excitation of RE ions using QSGW

  ORAL

  March 15, 2022, 5:24 PM – March 15, 2022, 5:36 PM

  Presenters

  • Katsuhiro Suzuki

    Osaka Univ., Osaka University, Division of Materials and Manufacturing Science, Osaka University

  Authors

  • Katsuhiro Suzuki

    Osaka Univ., Osaka University, Division of Materials and Manufacturing Science, Osaka University

  • Hirofumi Sakakibara

    Tottori University

  • Takao Kotani

    Tottori University, CSRN-Osaka

  • Kazunori Sato

    Osaka Univ., Osaka University, Division of Materials and Manufacturing Science, Osaka University, Osaka University, CSRN-Osaka

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• Transition from Lorentz to Fano Spectral Line Shapes in Non-Relativistic Quantum Electrodynamics

  ORAL

  March 15, 2022, 5:36 PM – March 15, 2022, 5:48 PM

  Presenters

  • Davis M Welakuh

    Harvard University

  Authors

  • Davis M Welakuh

    Harvard University

  • Prineha Narang

    Harvard University

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• Real-space Green's function approach for the Langreth cumulant

  ORAL

  March 15, 2022, 5:48 PM – March 15, 2022, 6:00 PM

  Presenters

  • John Rehr

    University of Washington

  Authors

  • John Rehr

    University of Washington

  • Joshua J Kas

    University of Washington

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• Resonant inelastic x-ray scattering beyond the quasiparticle approximation

  ORAL

  March 15, 2022, 6:00 PM – March 15, 2022, 6:12 PM

  Publication: Gilmore et al., Phys Rev X 11, 031013 (2021)

  Presenters

  • Keith Gilmore

    Humboldt University of Berlin

  Authors

  • Keith Gilmore

    Humboldt University of Berlin

  • Joshua J Kas

    University of Washington

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• All-electron BSE@GW method for K-edge Core Electron Excitation Energy

  ORAL

  March 15, 2022, 6:12 PM – March 15, 2022, 6:24 PM

  Presenters

  • Yi Yao

    Duke University

  Authors

  • Yi Yao

    Duke University

  • Dorothea Golze

    Technische Universit ̈at Dresden, Aalto University

  • Patrick Rinke

    Aalto University

  • Volker Blum

    Duke University

  • Yosuke Kanai

    UNC Chapel Hill, University of North Carolina at Chapel Hill

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• Combined Cumulant and Ligand Field Multiplet Theory approach to X-ray spectra

  ORAL

  March 15, 2022, 6:24 PM – March 15, 2022, 6:36 PM

  Publication: J. J. Kas, J. J. Rehr, and T. P. Devereaux, arXiv:2107.10409 [cond-mat.mtrl-sci]

  Presenters

  • Joshua J Kas

    University of Washington

  Authors

  • Joshua J Kas

    University of Washington

  • John Rehr

    University of Washington

  • Thomas P Devereaux

    Stanford Univ, Stanford University; SLAC National Accelerator Laboratory, Stanford University

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• Finite-temperature self-energy correction to XANES

  ORAL

  March 15, 2022, 6:36 PM – March 15, 2022, 6:48 PM

  Presenters

  • Tun Sheng Tan

    University of Florida

  Authors

  • Tun Sheng Tan

    University of Florida

  • Joshua J Kas

    University of Washington

  • John Rehr

    University of Washington

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• Predicting Core Electron Binding Energies in 1st Row Transition Metal Elements Using the Δ-Self-Consistent-Field Approach

  ORAL

  March 15, 2022, 6:48 PM – March 15, 2022, 7:00 PM

  Presenters

  • Juhan Matthias Kahk

    University of Tartu

  Authors

  • Juhan Matthias Kahk

    University of Tartu

  • Johannes C Lischner

    Imperial College London

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