Machine Learning for Atomistic Simulation II: Electronic Structure and Long-Range Charge Interactions

FOCUS · MAR-C50 · ID: 3104614

Presentations

  • ORAL · Invited

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    Publication: [1] H. Li, et al. Nature Computational Science 2, 367 (2022) arXiv: 2104.03786
    [2] X. Gong, et al. Nature Communications 14, 2848 (2023)
    [3] H. Li, et al. Nature Computational Science 3, 321 (2023)
    [4] H. Li, et al. Physical Review Letters 132, 096401 (2024)
    [5] Y. Li, et al. Physical Review Letters 133, 076401 (2024)
    [6] Z. Tang, et al. Nature Communications 15, 8815 (2024)
    [7] X. Gong, et al. Nature Computational Science 4, 752 (2024)
    [8] Z Yuan, et al. Quantum Frontiers 3, 8 (2024)
    [9] Y Wang, et al. Science Bulletin 69, 2514 (2024)
    [10] Y Wang, et al. arXiv:2401.17015
    [11] H. Li, et al. Materials Genome Engineering Advances e16 (2023)
    [12] H. Li, et al. Physics, 53, 442 (2024)

    Presenters

    • Yong Xu

      • Tsinghua University

    Authors

    • Yong Xu

      • Tsinghua University

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  • ORAL

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    Presenters

    • Cristiano Malica

      • University of Bremen

    Authors

    • Cristiano Malica

      • University of Bremen

    • Nicola Marzari

      • Ecole Polytechnique Federale de Lausanne
      • École Polytechnique Fédérale de Lausanne (EPFL)
      • Ecole Polytechnique Federale de Lausanne (EPFL), Paul Scherrer Institut (PSI)

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  • ORAL

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    Publication: M. Uhrin et al., arXiV:2406.02457 (2024)
    A. Zadoks et al, planned

    Presenters

    • Austin Zadoks

      • Ecole Polytechnique Federale de Lausanne

    Authors

    • Austin Zadoks

      • Ecole Polytechnique Federale de Lausanne

    • Martin Uhrin

      • Universite Grenoble Alpes

    • Luca Binci

      • University of California, Berkeley
      • Lawrence Berkeley National Laboratory

    • Lorenzo Bastonero

      • University of Bremen

    • Cristiano Malica

      • University of Bremen

    • Iurii Timrov

      • Paul Scherrer Institut
      • Paul Scherrer Institute

    • Nicola Marzari

      • Ecole Polytechnique Federale de Lausanne
      • École Polytechnique Fédérale de Lausanne (EPFL)
      • Ecole Polytechnique Federale de Lausanne (EPFL), Paul Scherrer Institut (PSI)

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  • ORAL

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    Publication: [1] B. Hou, et al, "Unsupervised Learning of Individual Kohn-Sham States: Interpretable Representations and Consequences for Downstream Predictions of Many-Body Effects" arXiv, 2404.14601, 2024 (https://arxiv.org/abs/2404.14601)
    [2] B. Hou, et al, "Unsupervised Representation Learning of Kohn-Sham States and Consequences for Downstream Predictions of Many-Body Effects", Nature Communications (accepted) 2024:

    Presenters

    • Bowen Hou

      • Yale University

    Authors

    • Bowen Hou

      • Yale University

    • Jinyuan Wu

      • Yale University

    • Diana Y Qiu

      • Yale University

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  • ORAL

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    Presenters

    • Arnab Neogi

      • Los Alamos National Laboratory

    Authors

    • Arnab Neogi

      • Los Alamos National Laboratory

    • Christopher A Lane

      • Los Alamos National Lab
      • Los Alamos National Laboratory
      • Los Alamos National Laboratory (LANL)

    • Sergei Tretiak

      • Los Alamos National Laboratory (LANL)

    • Jian-Xin Zhu

      • Los Alamos National Laboratory (LANL)
      • Los Alamos National Laboratory

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  • ORAL

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    Publication: Planned paper: Moire Material Electronic Structure Study Aid With Targeted Trained Graph Neural Networks

    Presenters

    • Jonas Valenzuela Teran

      • Department of Physics & Astronomy, Texas A&M University

    Authors

    • Jonas Valenzuela Teran

      • Department of Physics & Astronomy, Texas A&M University

    • Bin Yang

      • Department of Physics & Astronomy, Texas A&M University

    • Winfried Teizer

      • Department of Physics & Astronomy and Department of Materials Science and Engineering, Texas A&M University

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  • ORAL

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    Publication: S. Falletta, A. Cepellotti, A. Johansson, C. W. Tan, A. Musaelian, C. J. Owen, B. Kozinsky, arXiv:2403.17207 (2024)

    Presenters

    • Stefano Falletta

      • Harvard University
      • Harvard

    Authors

    • Stefano Falletta

      • Harvard University
      • Harvard

    • Andrea Cepellotti

      • Harvard University

    • Andres Johansson

      • Harvard University

    • Chuin Wei Tan

      • Harvard University

    • Marc L Descoteaux

      • Harvard University

    • Albert Musaelian

      • Harvard University

    • Cameron John Owen

      • Harvard University

    • Boris Kozinsky

      • Harvard University

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  • ORAL

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    Publication: Birschitzky, V. C., Leoni, L., Reticcioli, M. & Franchini, C. Machine Learning Small Polaron Dynamics 2024. arXiv: 2409.16179 [cond-mat.mtrl-sci]. https://arxiv.org/abs/2409.16179

    Presenters

    • Luca Leoni

      • University of Bologna

    Authors

    • Luca Leoni

      • University of Bologna

    • Viktor C Birschitzky

      • University of Vienna

    • Michele Reticcioli

      • University of Vienna

    • Cesare Franchini

      • University of Vienna

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