Recent Methodological Developments
FOCUS · MAR-B40 · ID: 3096503
Presentations
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MaterialEyes — Seeing the Invisible using Experiment, Theory, and AI
ORAL · Invited
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Presenters
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Maria K Chan
Argonne National Laboratory
Authors
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Maria K Chan
Argonne National Laboratory
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Revisiting the Foundations of Cluster Expansion
ORAL
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Presenters
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Samuel D Bills
Brigham Young University
Authors
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Samuel D Bills
Brigham Young University
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Mark K Transtrum
Brigham Young University
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Tyler Jarvis
Brigham Young University
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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
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Presenters
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Zefeng Cai
Carnegie Mellon University
Authors
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Noa Marom
Carnegie Mellon University
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Malcolm J Jardine
Carnegie Mellon University
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Maituo Yu
Intel Corporation
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Zefeng Cai
Carnegie Mellon University
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Jiatian Wu
Carnegie Mellon University
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Derek Dardzinski
Carnegie Mellon University
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Paul A Crowell
University of Minnesota
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GREEN: Embedding Framework for Quantum Many-Body Simulations
ORAL
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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
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Sergei Iskakov
University of Michigan
Authors
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Sergei Iskakov
University of Michigan
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Emanuel C Gull
University of Michigan
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Progress on three-body tight binding for materials prediction
ORAL
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Publication: Kevin F. Garrity and Kamal Choudhary, Phys. Rev. Materials 7, 044603 (2023)
Presenters
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Kevin F Garrity
National Institute of Standards and Technology (NIST)
Authors
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Kevin F Garrity
National Institute of Standards and Technology (NIST)
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COGITO: Extracting covalent bonds to rationalize crystal structure selection
ORAL
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Presenters
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Emily Oliphant
University of Michigan
Authors
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Emily Oliphant
University of Michigan
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Emmanouil Kioupakis
University of Michigan
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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
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Presenters
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Jose Ortiz
University of California, Merced
Authors
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Jose Ortiz
University of California, Merced
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Jose Ortiz
University of California, Merced
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Jared Kim
University of California, Merced
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Jonas Kaufman
Lawrence Livermore National Laboratory
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Kevin Laws
University of New South Wales
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Lori Bassman
Harvey Mudd College
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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
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Presenters
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Taku Sakai
Japan Advanced Institution of Science and Technology
Authors
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Taku Sakai
Japan Advanced Institution of Science and Technology
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Tom Ichibha
Japan Adv Inst of Sci and Tech
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Kenta Hongo
Japan Adv Inst of Sci and Tech
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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
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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
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Adam R Denchfield
University of Illinois at Chicago
Authors
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Adam R Denchfield
University of Illinois at Chicago
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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
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Panchapakesan Ganesh
Oak Ridge National Laboratory
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Hyeondeok Shin
Argonne National Laboratory
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Hyowon Park
University of Illinois at Chicago
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