Machine Learning of Molecules and Materials: Electronic Structure II

FOCUS · Q60 · ID: 2159596

Presentations

  • ORAL · Invited

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    Publication: C. Ben Mahmoud, F. Grasselli, and M. Ceriotti, "Predicting hot-electron free energies from ground-state data," Phys. Rev. B 106(12), L121116 (2022).
    A. Grisafi, A. M. Lewis, M. Rossi, and M. Ceriotti, "Electronic-Structure Properties from Atom-Centered Predictions of the Electron Density," J. Chem. Theory Comput. 19(14), 4451–4460 (2023).
    E. Cignoni, D. Suman, J. Nigam, L. Cupellini, B. Mennucci and M. Ceriotti, "Electronic excited states from physically-constrained machine learning", arXiv:2311.00844

    Presenters

    • Michele Ceriotti

      • Ecole Polytechnique Federale de Lausanne

    Authors

    • Michele Ceriotti

      • Ecole Polytechnique Federale de Lausanne

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  • ORAL

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    Publication: Shao, X., Paetow, L., Tuckerman, M.E., Pavanello, M., Machine learning electronic structure methods based on the one-electron reduced density matrix. Nat Commun 14, 6281 (2023)

    Jessica A. Martinez B, Lukas Paetow, Johannes Tölle, Xuecheng Shao, Pablo Ramos, Johannes Neugebauer, and Michele Pavanello. Which Physical Phenomena Determine the Ionization Potential of Liquid Water? The Journal of Physical Chemistry B, 127 (24), 5470-5480 (2023)

    Xuecheng Shao, Andres Cifuentes Lopez, Md Rajib Khan Musa, Mohammad Reza Nouri, and Michele Pavanello
    Adaptive subsystem density functional theory. Journal of Chemical Theory and Computation, 18 (11), 6646-6655 (2022)

    K Jiang, X Shao, M Pavanello. Nonlocal and nonadiabatic Pauli potential for time-dependent orbital-free density functional theory. Physical Review B 104, 235110 (2021)

    Presenters

    • Michele Pavanello

      • Rutgers University - Newark

    Authors

    • Michele Pavanello

      • Rutgers University - Newark

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  • ORAL

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    Presenters

    • Austin Zadoks

      • École Polytechnique Fédérale de Lausanne

    Authors

    • Austin Zadoks

      • École Polytechnique Fédérale de Lausanne

    • Nicola Marzari

      • Ecole Polytechnique Federale de Lausanne
      • THEOS, EPFL; NCCR MARVEL; LSM Paul Scherrer Insitut
      • EPFL
      • THEOS, EPFL; NCCR, MARVEL; LMS, Paul Scherrer Institut

    • Antimo Marrazzo

      • University of Trieste

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  • ORAL

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    Presenters

    • Matija Medvidović

      • Columbia University; Center for Computational Quantum Physics, Flatiron Institute
      • Columbia University

    Authors

    • Matija Medvidović

      • Columbia University; Center for Computational Quantum Physics, Flatiron Institute
      • Columbia University

    • Iman Ahmadabadi

      • University of Maryland, College Park-Princeton University
      • University of Maryland, College Park - Flatiron Institute

    • Jaylyn C Umana

      • The Graduate Center, City University of New York; Center for Computational Quantum Physics, Flatiron Institute
      • The Graduate Center, City University of New York

    • Domenico Di Sante

      • University of Bologna

    • Johannes Flick

      • City College of New York; The Graduate Center, City University of New York; Center for Computational Quantum Physics, Flatiron Institute
      • City College of New York
      • Center for Computational Quantum Physics, Flatiron Institute
      • City College of New York - Flatiron Institute

    • Angel Rubio

      • Max Planck Institute for the Structure & Dynamics of Matter
      • Max Planck Institute for the Structure and Dynamics of Matter
      • Max Planck Institute for the Structure &
      • Max Planck Institute for the Structure & Dynamics of Matter; Center for Computational Quantum Physics, Flatiron Institute
      • Center for Computational Quantum Physics, Flatiron Institute
      • Max Planck Institute for the Structure and Dynamics of Matter - Flatiron Institute
      • Max Planck Institute for Structure and Dynamics of Matter

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  • ORAL

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    Presenters

    • Jaylyn C Umana

      • The Graduate Center, City University of New York; Center for Computational Quantum Physics, Flatiron Institute
      • The Graduate Center, City University of New York

    Authors

    • Jaylyn C Umana

      • The Graduate Center, City University of New York; Center for Computational Quantum Physics, Flatiron Institute
      • The Graduate Center, City University of New York

    • Matija Medvidović

      • Columbia University; Center for Computational Quantum Physics, Flatiron Institute
      • Columbia University

    • Angel Rubio

      • Max Planck Institute for the Structure & Dynamics of Matter
      • Max Planck Institute for the Structure and Dynamics of Matter
      • Max Planck Institute for the Structure &
      • Max Planck Institute for the Structure & Dynamics of Matter; Center for Computational Quantum Physics, Flatiron Institute
      • Center for Computational Quantum Physics, Flatiron Institute
      • Max Planck Institute for the Structure and Dynamics of Matter - Flatiron Institute
      • Max Planck Institute for Structure and Dynamics of Matter

    • Johannes Flick

      • City College of New York; The Graduate Center, City University of New York; Center for Computational Quantum Physics, Flatiron Institute
      • City College of New York
      • Center for Computational Quantum Physics, Flatiron Institute
      • City College of New York - Flatiron Institute

    View abstract →

  • ORAL

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    Publication: [1] X. Gong, H. Li, N. Zou, R. Xu, W. Duan and Y. Xu, Nat. Commun. 14, 2848 (2023).
    [2] H. Li, Z. Wang, N. Zou, M. Ye, R. Xu, X. Gong, W. Duan and Y. Xu, Nat. Comput. Sci. 2, 367 (2022).
    [3] H. Li, Z. Tang, X. Gong, N. Zou, W. Duan and Y. Xu, Nat. Comput. Sci. 3, 321 (2023).
    [4] Z. Tang, H. Li, P. Lin, X. Gong, G. Jin, L. He, H. Jiang, X. Ren, W. Duan and Y. Xu, arXiv:2302.08211 (2023).

    Presenters

    • Xiaoxun Gong

      • University of California, Berkeley

    Authors

    • Xiaoxun Gong

      • University of California, Berkeley

    • He Li

      • Tsinghua University

    • Steven G Louie

      • University of California at Berkeley
      • University of California at Berkeley and Lawrence Berkeley National Laboratory
      • University of California at Berkeley, and Lawrence Berkeley National Laboratory
      • UC-Berkeley

    • Wenhui Duan

      • Tsinghua University

    • Yong Xu

      • Tsinghua University

    View abstract →