Recent Methodological Developments

Presentations

• MaterialEyes — Seeing the Invisible using Experiment, Theory, and AI

  ORAL · Invited

  March 17, 2025, 11:30 AM – March 17, 2025, 12:06 PM

  Presenters

  • Maria K Chan

    • Argonne National Laboratory

  Authors

  • Maria K Chan

    • Argonne National Laboratory

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• Revisiting the Foundations of Cluster Expansion

  ORAL

  March 17, 2025, 12:06 PM – March 17, 2025, 12:18 PM

  Presenters

  • Samuel D Bills

    • Brigham Young University

  Authors

  • Samuel D Bills

    • Brigham Young University

  • Mark K Transtrum

    • Brigham Young University

  • Tyler Jarvis

    • Brigham Young University

  • Gus L.W. Hart

    • Brigham Young University

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• Using Quasiparticle Self-Consistent GW and Density Functional Theory with Machine-Learned Hubbard U Corrections in Search of Half-Metallic Heuslers

  ORAL

  March 17, 2025, 12:18 PM – March 17, 2025, 12:30 PM

  Presenters

  • Zefeng Cai

    • Carnegie Mellon University

  Authors

  • Noa Marom

    • Carnegie Mellon University

  • Malcolm J Jardine

    • Carnegie Mellon University

  • Maituo Yu

    • Intel Corporation

  • Zefeng Cai

    • Carnegie Mellon University

  • Jiatian Wu

    • Carnegie Mellon University

  • Derek Dardzinski

    • Carnegie Mellon University

  • Paul A Crowell

    • University of Minnesota

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• GREEN: Embedding Framework for Quantum Many-Body Simulations

  ORAL

  March 17, 2025, 12:30 PM – March 17, 2025, 12:42 PM

  Publication: Sergei Iskakov, Chia-Nan Yeh, Pavel Pokhilko, Yang Yu, Lei Zhang, Gaurav Harsha, Vibin Abraham, Ming Wen, Munkhorgil Wang, Jacob Adamski, Tianran Chen, Emanuel Gull, Dominika Zgid, "Green/WeakCoupling: Implementation of fully self-consistent finite-temperature many-body perturbation theory for molecules and solids", Computer Physics Communications, Volume 306, 2025, 109380.

  Presenters

  • Sergei Iskakov

    • University of Michigan

  Authors

  • Sergei Iskakov

    • University of Michigan

  • Emanuel C Gull

    • University of Michigan

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• Progress on three-body tight binding for materials prediction

  ORAL

  March 17, 2025, 12:42 PM – March 17, 2025, 12:54 PM

  Publication: Kevin F. Garrity and Kamal Choudhary, Phys. Rev. Materials 7, 044603 (2023)

  Presenters

  • Kevin F Garrity

    • National Institute of Standards and Technology (NIST)

  Authors

  • Kevin F Garrity

    • National Institute of Standards and Technology (NIST)

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• COGITO: Extracting covalent bonds to rationalize crystal structure selection

  ORAL

  March 17, 2025, 12:54 PM – March 17, 2025, 1:06 PM

  Presenters

  • Emily Oliphant

    • University of Michigan

  Authors

  • Emily Oliphant

    • University of Michigan

  • Emmanouil Kioupakis

    • University of Michigan

  • Wenhao Sun

    • University of Michigan

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• Electron localization analysis for a macroscopic property indicator in the disordered FCC solid solution of compositionally complex alloys

  ORAL

  March 17, 2025, 1:06 PM – March 17, 2025, 1:18 PM

  Presenters

  • Jose Ortiz

    • University of California, Merced

  Authors

  • Jose Ortiz

    • University of California, Merced

  • Jose Ortiz

    • University of California, Merced

  • Jared Kim

    • University of California, Merced

  • Jonas Kaufman

    • Lawrence Livermore National Laboratory

  • Kevin Laws

    • University of New South Wales

  • Lori Bassman

    • Harvey Mudd College

  • Aurora Pribram-Jones

    • University of California, Merced

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• Application of Quantum Annealing to Structural Modeling of Solid Solutions and Disordered Systems

  ORAL

  March 17, 2025, 1:18 PM – March 17, 2025, 1:30 PM

  Presenters

  • Taku Sakai

    • Japan Advanced Institution of Science and Technology

  Authors

  • Taku Sakai

    • Japan Advanced Institution of Science and Technology

  • Tom Ichibha

    • Japan Adv Inst of Sci and Tech

  • Kenta Hongo

    • Japan Adv Inst of Sci and Tech

  • Ryo Maezono

    • Japan Adv Inst of Sci and Tech

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• Correlation Effects on Coupled Electronic and Structural Properties of Doped Rare-Earth Trihydrides

  ORAL

  March 17, 2025, 1:30 PM – March 17, 2025, 1:42 PM

  Publication: Denchfield, Adam, et al. "Correlation Effects on Coupled Electronic and Structural Properties of Doped Rare-Earth Trihydrides." arXiv preprint arXiv:2410.03142 (2024).

  Presenters

  • Adam R Denchfield

    • University of Illinois at Chicago

  Authors

  • Adam R Denchfield

    • University of Illinois at Chicago

  • Russell J Hemley

    • University of Illinois at Chicago
    • University of Illinois Chicago
    • Departments of Physics, Chemistry, and Earth and Environmental Sciences, University of Illinois Chicago, Chicago, IL 60607, USA
    • Departments of Physics, Chemistry, and Earth and Environmental Sciences, University of Illinois Chicago

  • Panchapakesan Ganesh

    • Oak Ridge National Laboratory

  • Hyeondeok Shin

    • Argonne National Laboratory

  • Hyowon Park

    • University of Illinois at Chicago

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