First-Principles Simulations of Excited-State Phenomena: X-Ray Spectra

Presentations

• Invited Talk: Eric ShirleyOn electron spectroscopy using theory, x-ray absorption and resonant Auger techniques

  ORAL · Invited

  March 6, 2023, 2:30 PM – March 6, 2023, 3:06 PM

  Presenters

  • Eric L Shirley

    National Institute of Standards and Technology

  Authors

  • Eric L Shirley

    National Institute of Standards and Technology

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• CleaRIXS: A fast and accurate first-principles method for simulation and analysis of resonant inelastic x-ray scattering

  ORAL

  March 6, 2023, 3:06 PM – March 6, 2023, 3:18 PM

  Publication: S. Roychoudhury, D. Prendergast, Phys Rev B.106.115115 (2022)

  Presenters

  • Subhayan Roychoudhury

    Lawrence Berkeley National Laboratory

  Authors

  • Subhayan Roychoudhury

    Lawrence Berkeley National Laboratory

  • David Prendergast

    Lawrence Berkeley National Laboratory

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• Excitonic Effects in X-ray Absorption Spectra of Fluoride Salts and Their Surfaces

  ORAL

  March 6, 2023, 3:18 PM – March 6, 2023, 3:30 PM

  Publication: Ana Sanz-Matias, Subhayan Roychoudhury, Xuefei Feng, Feipeng Yang, Li Cheng Kao, Kevin R. Zavadil, Jinghua Guo, and David Prendergast, Chem. Mater. 2022; https://pubs.acs.org/doi/10.1021/acs.chemmater.2c02029

  Presenters

  • Ana Sanz Matias

    Lawrence Berkeley National Laboratory

  Authors

  • Ana Sanz Matias

    Lawrence Berkeley National Laboratory

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• Efficient core-excited state orbital representation for many-body X-ray absorption transitions

  ORAL

  March 6, 2023, 3:30 PM – March 6, 2023, 3:42 PM

  Presenters

  • David Prendergast

    Lawrence Berkeley National Laboratory

  Authors

  • David Prendergast

    Lawrence Berkeley National Laboratory

  • Subhayan Roychoudhury

    Lawrence Berkeley National Laboratory

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• Debye-Waller effects on x-ray near-edge spectra

  ORAL

  March 6, 2023, 3:42 PM – March 6, 2023, 3:54 PM

  Presenters

  • Eric L Shirley

    National Institute of Standards and Technology

  Authors

  • Eric L Shirley

    National Institute of Standards and Technology

  • Joseph C Woicik

    NIST

  • Eric J Cockayne

    National Institute of Standards and Technology

  • Igor Levin

    NIST

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• A new formalism for calculating core electron binding energies in periodic solids

  ORAL

  March 6, 2023, 3:54 PM – March 6, 2023, 4:06 PM

  Presenters

  • Juhan Matthias Kahk

    Institute of Physics, University of Tartu

  Authors

  • Juhan Matthias Kahk

    Institute of Physics, University of Tartu

  • Johannes C Lischner

    Imperial College London

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• Full-potential multiple scattering calculations of solids and molecules within the FEFF10 code

  ORAL

  March 6, 2023, 4:06 PM – March 6, 2023, 4:18 PM

  Presenters

  • Joshua J Kas

    University of Washington

  Authors

  • Joshua J Kas

    University of Washington

  • John J Rehr

    University of Washington, U of Washington

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• Evaluation of the excitation spectra with diffusion Monte Carlo on an auxiliary bosonic ground state

  ORAL

  March 6, 2023, 4:18 PM – March 6, 2023, 4:30 PM

  Presenters

  • Fernando A Reboredo

    Oak Ridge National Lab

  Authors

  • Fernando A Reboredo

    Oak Ridge National Lab

  • Jaron T Krogel

    Oak Ridge National Lab

  • Paul Kent

    Oak Ridge National Lab

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• Spectral Density Calculations for Solids with Selected Configuration Interaction

  ORAL

  March 6, 2023, 4:30 PM – March 6, 2023, 4:42 PM

  Presenters

  • Luis Rangel DaCosta

    University of California, Berkeley

  Authors

  • Luis Rangel DaCosta

    University of California, Berkeley

  • kevin gasperich

    Argonne National Laboratory

  • Michel Caffarel

    Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universite de Toulouse, CNRS

  • Anouar Benali

    Argonne National Laboratory

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• Ab initio Predictions of Circular Dichroism in Chiral Crystals

  ORAL

  March 6, 2023, 4:42 PM – March 6, 2023, 4:54 PM

  Presenters

  • Christian Multunas

    Rensselaer Polytechnic Institute

  Authors

  • Christian Multunas

    Rensselaer Polytechnic Institute

  • Andrew Grieder

    University of California Santa Cruz

  • Junqing Xu

    University of California, Santa Cruz

  • Yuan Ping

    UC Santa Cruz, University of California, Santa Cruz

  • Ravishankar Sundararaman

    Rensselaer Polytechnic Institute

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• Photoexcitation and Ionization of the Oxygen Vacancy in MgO

  ORAL

  March 6, 2023, 4:54 PM – March 6, 2023, 5:06 PM

  Presenters

  • Christian W Vorwerk

    University of Chicago

  Authors

  • Christian W Vorwerk

    University of Chicago

  • Giulia Galli

    University of Chicago, University of Chicago, Argonne National Laboratory, Pritzker School of Molecular Engineering and Department of Chemistry, University of Chicago, IL, USA; Materials Science Division, Argonne National Laboratory, IL, USA, Argonne National Laboratory and University of Chicago

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• Applications of variational autoencoders for polymer nanocomposite structure generation

  ORAL

  March 6, 2023, 5:06 PM – March 6, 2023, 5:18 PM

  Presenters

  • Shizhao Lu

    University of Delaware

  Authors

  • Shizhao Lu

    University of Delaware

  • Arthi Jayaraman

    University of Delaware

  View abstract →