Recent Methodological Developments

Presentations

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

  ORAL · Invited

  March 17, 2025, 2:30 PM – March 17, 2025, 3:06 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, 3:06 PM – March 17, 2025, 3:18 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, 3:18 PM – March 17, 2025, 3:30 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, 3:30 PM – March 17, 2025, 3:42 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, 3:42 PM – March 17, 2025, 3:54 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, 3:54 PM – March 17, 2025, 4:06 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, 4:06 PM – March 17, 2025, 4:18 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, 4:18 PM – March 17, 2025, 4:30 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, 4:30 PM – March 17, 2025, 4:42 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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