FMDA/B: Machine-Learned Interatomic Potentials

Presentations

• Progress Towards Quantum Accurate Atomistic Simulations of Shock Propagation and Release in DT

  ORAL

  June 26, 2025, 3:45 PM – June 26, 2025, 4:00 PM

  Publication: J. X. D'Souza, S.X. Hu, D. I. Mihaylov, V. V. Karasiev, V. N. Goncharov, and S. Zhang, "Designing a Quantum-Accurate Machine-Learning Potential to Enable Large-Scale Simulations of Deuterium Under Shock," Physics of Plasmas (2024) [submitted]

  Presenters

  • Justin X D'Souza

    • University of Rochester

  Authors

  • Justin X D'Souza

    • University of Rochester

  • Deyan I Mihaylov

    • University of Rochester

  • Suxing Hu

    • University of Rochester

  • Valentin V Karasiev

    • University of Rochester

  • Valeri N Goncharov

    • University of Rochester

  • Shuai Zhang

    • University of Rochester
    • Laboratory for Laser Energetics, University of Rochester

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• Supercritcal to Superionic: ACE'ing the response of water, hydrocarbons, and ammonia under shock conditions

  ORAL

  June 26, 2025, 4:00 PM – June 26, 2025, 4:15 PM

  Publication: (i) Atomic Cluster Expansion Potential for Large Scale Simulations of Hydrocarbons Under Shock Compression, J. Chem. Phys. 161, 064303 (2024)
  (ii) Accurate and efficient parameterization of an atomic cluster expansion (ACE) potential for ammonia under extreme conditions

  Presenters

  • Jonathan T Willman

    • Los Alamos National Laboratory

  Authors

  • Jonathan T Willman

    • Los Alamos National Laboratory

  • Romain Perriot

    • Theoretical Division, Los Alamos National Laboratory

  • Christopher C Ticknor

    • Los Alamos National Laboratory (LANL)

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• TATB under Dynamics Compression from Machine Leaning Simulations

  ORAL

  June 26, 2025, 4:15 PM – June 26, 2025, 4:30 PM

  Presenters

  • Huy Pham

    • Lawrence Livermore National Laboratory

  Authors

  • Huy Pham

    • Lawrence Livermore National Laboratory

  • Nir Goldman

    • Lawrence Livermore National Laboratory

  • Laurence E. Fried

    • Lawrence Livermore National Laboratory

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• Atomistic modelling of the orientation dependence of shock-induced phase transitions in tin

  ORAL

  June 26, 2025, 4:30 PM – June 26, 2025, 4:45 PM

  Presenters

  • Marti Puig Fantauzzi

    • University of Oxford

  Authors

  • Marti Puig Fantauzzi

    • University of Oxford

  • Marti Puig Fantauzzi

    • University of Oxford

  • Daniel E Eakins

    • University of Oxford
    • Department of Engineering Science, University of Oxford, Parks Road, Oxford OX1 3PJ, United Kingdom

  • Antoine Jerusalem

    • University of Oxford

  • Simon Wilkinson

    • AWE

  • Mashroor S Nitol

    • Los Alamos National Laboratory

  • Patrick G Heighway

    • University of Oxford

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• Data-Driven Dynamics: Machine Learned Interatomic Potential for Simulating Materials Under Extreme Shock Conditions

  ORAL

  June 26, 2025, 4:45 PM – June 26, 2025, 5:00 PM

  Presenters

  • Jared K Averitt

    • Los Alamos National Laboratory

  Authors

  • Jared K Averitt

    • Los Alamos National Laboratory

  • Chun-Shang Wong

    • Los Alamos National Laboratory (LANL)

  • Eric N Loomis

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

  • Nicholas Sirica

    • Los Alamos National Laboratory (LANL)

  • David S Montgomery

    • Los Alamos National Laboratory (LANL)

  • Pawel Kozlowski

    • Los Alamos National Laboratory

  • Tyler Eastmond

    • HPCAT, X-ray Science Division, Argonne National Laboratory
    • Argonne National Laboratory

  • Rohit Berlia

    • Arizona State University

  • Shruti Sharma

    • State Univ of NY - Stony Brook

  • Jagannathan Rajagopalan

    • Arizona State University

  • Pedro Peralta

    • Arizona State University

  • Pinaki Das

    • Washington State University

  • Adam Schuman

    • Washington State University

  • Nicholas Sinclair

    • Washington State University

  • Richard Alma Messerly

    • Los Alamos National Laboratory (LANL)

  • Nicholas E Lubbers

    • Los Alamos National Laboratory (LANL)

  • Travis Jones

    • Los Alamos National Laboratory (LANL)

  • Kipton Marcos Barros

    • Los Alamos National Laboratory (LANL)

  • Sergei Tretiak

    • Los Alamos National Laboratory (LANL)

  • Bejamin T Nebgen

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

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