Density Functional Theory I: DFT in the Era of Machine Learning and AI

FOCUS · MAR-A71 · ID: 3985309

Presentations

  • ORAL · Invited

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    Publication: Z. M. Sparrow, B. G. Ernst, T. K. Quady, and R. A. DiStasio Jr., Uniting Non-Empirical and Empirical Density Functional Approximation Strategies Using Constraint-Based Regularization, J. Phys. Chem. Lett. 13, 6896-6904 (2022).

    Z. Shen, Y. Yang, Z. M. Sparrow, B. G. Ernst, T. K. Quady, R. Kang, J. Lee, Y. Yang, L. Tu, and R. A. DiStasio Jr., Learning Molecular Conformational Energies Using Semi-Local Density Fingerprints, J. Phys. Chem. Lett. in press (2025).

    Presenters

    • Robert A Distasio

      • Cornell Univeristy
      • Cornell University

    Authors

    • Robert A Distasio

      • Cornell Univeristy
      • Cornell University

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  • ORAL

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    Presenters

    • Mohamed S Abdallah

      • Harvard University

    Authors

    • Mohamed S Abdallah

      • Harvard University

    • Zhuotao Jin

      • Massachusetts Institute of Technology
      • Harvard University
      • Harvard University, Massachusetts Institute of Technology

    • Kyle Bystrom

      • Initiative for Computational Catalysis, Flatiron Institute

    • Boris Kozinsky

      • Harvard University
      • Harvard University, Robert Bosch Research and Technology Center

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  • ORAL · Invited

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    Publication: (1) Bystrom, K.; Falletta, S.; Kozinsky, B. Training Machine-Learned Density Functionals on Band Gaps. J. Chem. Theory Comput. 2024, 20 (17), 7516–7532. https://doi.org/10.1021/acs.jctc.4c00999.
    (2) Bystrom, K.; Kozinsky, B. CIDER: An Expressive, Nonlocal Feature Set for Machine Learning Density Functionals with Exact Constraints. J. Chem. Theory Comput. 2022, acs.jctc.1c00904. https://doi.org/10.1021/acs.jctc.1c00904.
    (3) Bystrom, K.; Kozinsky, B. Nonlocal Machine-Learned Exchange Functional for Molecules and Solids. Phys. Rev. B 2024, 110 (7), 075130. https://doi.org/10.1103/PhysRevB.110.075130.

    Presenters

    • Boris Kozinsky

      • Harvard University
      • Harvard University, Robert Bosch Research and Technology Center

    Authors

    • Boris Kozinsky

      • Harvard University
      • Harvard University, Robert Bosch Research and Technology Center

    • Kyle William Bystrom

      • Flatiron Institute

    • Zhuotao Jin

      • Massachusetts Institute of Technology
      • Harvard University
      • Harvard University, Massachusetts Institute of Technology

    • Mohamed S Abdallah

      • Harvard University

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  • ORAL

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    Presenters

    • Brian Xiao

      • University of California, Berkeley

    Authors

    • Brian Xiao

      • University of California, Berkeley

    • Stephen E Gant

      • University of California, Berkeley

    • Francesco Ricci

      • Lawrence Berkeley National Laboratory
      • Universite catholique de Louvain / Matgenix

    • Yasaman Bahri

      • Google DeepMind

    • Leeor Kronik

      • Weizmann Institute of Science

    • Jeffrey B Neaton

      • Lawrence Berkeley National Laboratory
      • Dept. of Physics, UC-Berkeley; Materials Sciences Division, LBNL; Kavli Energy NanoSciences Institute at Berkeley
      • University of California, Berkeley and Lawrence Berkeley National Laboratory

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  • ORAL

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    Publication: S. Kang, R. Kim, S. Han and Y.-W. Son, APL Mach. Learn. 3, 036108 (2025)

    Presenters

    • Sungmo Kang

      • Korea Institute for Advanced Study

    Authors

    • Sungmo Kang

      • Korea Institute for Advanced Study

    • Rokyeon Kim

      • Korea Institute for Advanced Study

    • Seungwu Han

      • Seoul National University

    • Hongkee Yoon

      • Kangwon National University

    • Young-Woo Son

      • Korea Institute for Advanced Study

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  • ORAL

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    Presenters

    • Bridget Sprecher

      • University of California, Merced

    Authors

    • Bridget Sprecher

      • University of California, Merced

    • Vincent Martinetto

      • University of California, Merced

    • Karan Shah

      • Helmholtz Zentrum Dresden-Rossendorf

    • Mani Lokamani

      • Helmholtz-Zentrum Dresden-Rossendorf

    • Attila Cangi

      • Helmholtz Zentrum Dresden-Rossendorf

    • Aurora Pribram-Jones

      • University of California, Merced

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  • ORAL

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    Publication: Norma Rivano et al. Exploring Charge Density Waves in NbSe₂ with Machine Learning arXiv.2504.13675 (2025)

    Presenters

    • Norma Rivano

      • Harvard University

    Authors

    • Norma Rivano

      • Harvard University

    • Francesco Libbi

      • Harvard University

    • Chuin Wei Tan

      • Harvard University

    • Christopher Cheung

      • Imperial College London

    • Jose Lado

      • Aalto University

    • Arash A Mostofi

      • Imperial College London

    • Philip Kim

      • Harvard University

    • Johannes C Lischner

      • Imperial College London

    • Adolfo Otero Fumega

      • Aalto University

    • Boris Kozinsky

      • Harvard University
      • Harvard University, Robert Bosch Research and Technology Center

    • Zachary AH Goodwin

      • Harvard University

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