Simulation of Defects: Interplay of Structural and Electronic Properties; Metropolis Award Presentation

Presentations

• Optically excited states of point defects in hexagonal boron nitride

  ORAL · Invited

  March 17, 2025, 3:00 PM – March 17, 2025, 3:36 PM

  Publication: [1] A. Kirchhoff, T. Deilmann, P. Krueger, and M. Rohlfing, Phys. Rev. B 106, 045118 (2022).
  [2] A. Kirchhoff, T. Deilmann, and M. Rohlfing, Phys. Rev. B 109, 085127 (2024).

  Presenters

  • Michael Rohlfing

    • University of Muenster

  Authors

  • Michael Rohlfing

    • University of Muenster

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• Influence of photoexcitation on the oxygen vacancy diffusion in Pr-doped CeO₂

  ORAL

  March 17, 2025, 3:36 PM – March 17, 2025, 3:48 PM

  Presenters

  • Vijaya Begum-Hudde

    • University of Illinois at Urbana-Champaign

  Authors

  • Vijaya Begum-Hudde

    • University of Illinois at Urbana-Champaign

  • Andre Schleife

    • University of Illinois at Urbana-Champaign

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• Defect and Domain-Wall Engineering on GaN Facets for Enhanced Water Splitting and Hydrogen Production

  ORAL

  March 17, 2025, 3:48 PM – March 17, 2025, 4:00 PM

  Presenters

  • Shuaishuai Yuan

    • McGill University

  Authors

  • Shuaishuai Yuan

    • McGill University

  • Zhanghao Zhouyin

    • McGill University

  • Ding Wang

    • University of Michigan

  • Ding Wang

    • University of Michigan

  • Yuyang Pan

    • University of Michigan

  • Gunther Andersson

    • Flinders University

  • Gregory Metha

    • University of Adelaide

  • Zetian Mi

    • University of Michigan

  • Hong Guo

    • McGill University

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• Influence of Surface Hydrophilicity on the Charge Dynamics of Nitrogen Vacancy Centers

  ORAL

  March 17, 2025, 4:00 PM – March 17, 2025, 4:12 PM

  Presenters

  • Sirisak Singsen

    • University of California, Irvine

  Authors

  • Sirisak Singsen

    • University of California, Irvine

  • Sydney To

    • Univerisity of California Irvine
    • University of California, Irvine

  • Elizabeth M. Y. Lee

    • University of California, Irvine

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• Tailoring Semiconductor Defect Properties using Multi-fidelity Graph Neural Networks and Active Learning

  ORAL

  March 17, 2025, 4:12 PM – March 17, 2025, 4:24 PM

  Publication: 1. M. H. Rahman et al., "Accelerating defect predictions in semiconductors using graph neural networks," APL Machine Learning, 2, 0166122 (2024)

  Presenters

  • Md Habibur Rahman

    • Purdue University School of Materials Engineering

  Authors

  • Md Habibur Rahman

    • Purdue University School of Materials Engineering

  • Arun Kumar Mannodi Kanakkithodi

    • Purdue University

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• Brillouin Zone Sampling in ONETEP

  ORAL

  March 17, 2025, 4:24 PM – March 17, 2025, 4:36 PM

  Presenters

  • Chengcheng Xiao

    • Imperial College London

  Authors

  • Chengcheng Xiao

    • Imperial College London

  • Arash A Mostofi

    • Imperial College London

  • Peter D Haynes

    • Imperial College London

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• Dielectric-Dependent Range-Separated Hybrid Functional Calculations for Metal Oxides

  ORAL

  March 17, 2025, 4:36 PM – March 17, 2025, 4:48 PM

  Publication: J. Zhan, M. Govoni, and G. Galli, J. Chem. Theory Comput. (2023).

  Presenters

  • Jiawei Zhan

    • University of Chicago

  Authors

  • Jiawei Zhan

    • University of Chicago

  • Marco Govoni

    • University of Modena & Reggio Emilia

  • Giulia Galli

    • University of Chicago

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• CASSCF for large active spaces using the STP-DAS framework

  ORAL

  March 17, 2025, 4:48 PM – March 17, 2025, 5:00 PM

  Presenters

  • Shiv Upadhyay

    • University of Washington

  Authors

  • Shiv Upadhyay

    • University of Washington

  • Agam Shayit

    • University of Washington

  • Hang Hu

    • University of Washington

  • Rajat Majumder

    • University of Washington

  • Alexandros Peltekis

    • University of Washington

  • Xiaosong Li

    • University of Washington

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• Spectral function calculations for subsidiary-boson methods

  ORAL

  March 17, 2025, 5:00 PM – March 17, 2025, 5:12 PM

  Presenters

  • Jiaji Ma

    • Yale University

  Authors

  • Jiaji Ma

    • Yale University

  • Sohrab Ismail-Beigi

    • Yale University

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• Dielectric loss from defects and impurities

  ORAL

  March 17, 2025, 5:12 PM – March 17, 2025, 5:24 PM

  Publication: M. E. Turiansky and C. G. Van de Walle, APL Quantum 1, 026114 (2024).

  Presenters

  • Mark E Turiansky

    • University of California, Santa Barbara
    • Materials Department, University of California, Santa Barbara, CA 93106-5050, U.S.A.

  Authors

  • Mark E Turiansky

    • University of California, Santa Barbara
    • Materials Department, University of California, Santa Barbara, CA 93106-5050, U.S.A.

  • Chris G Van de Walle

    • University of California, Santa Barbara
    • Materials Department, University of California, Santa Barbara, CA 93106-5050, U.S.A.

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• Modelling energy surfaces of defects in solids

  ORAL · Invited

  March 17, 2025, 5:24 PM – March 17, 2025, 6:00 PM

  Publication: - Mosquera-Lois, I. & Kavanagh, S. R. In search of hidden defects. Matter (2021).
  - Mosquera-Lois, I., Kavanagh, S. R., Walsh, A. & Scanlon, D. O. ShakeNBreak: Navigating the defect configurational landscape. Journal of Open Source Software (2022).
  - Kavanagh et al. doped: Python toolkit for robust and repeatable charged defect supercell calculations. Journal of Open Source Software (2024).
  - Mosquera-Lois, I., Kavanagh, S. R., Walsh, A. & Scanlon, D. O. Identifying the ground state structures of point defects in solids. npj Comput Mater (2023).
  - Mosquera-Lois, I., Kavanagh, S. R., Ganose, A. M. & Walsh, A. Machine-learning structural reconstructions for accelerated point defect calculations. npj Comput Mater (2024).
  - Kavanagh, S. R., Identifying Split Vacancies using Foundational Machine Learning Models. In Submission.

  Presenters

  • Seán R Kavanagh

    • Harvard University

  Authors

  • Seán R Kavanagh

    • Harvard University

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