DCOMP Awards Rahman; Metropolis; LLM; Physics Needs Software Engineers; PRE Best Paper

Presentations

• Metropolis Dissertation Award: It's Not a S(KZ)CAM! Accurate Surface Modeling at Low Cost

  ORAL · Invited

  March 18, 2026, 12:00 PM – March 18, 2026, 12:36 PM

  Publication: [1] B. X. Shi, V. Kapil, A. Zen, J. Chen, A. Alavi, and A. Michaelides, J. Chem. Phys. 156, 124704 (2022).
  [2] B. X. Shi, A. Zen, V. Kapil, P. R. Nagy, A. Grüneis, and A. Michaelides, J. Am. Chem. Soc. 145, 25372 (2023).
  [3] B. X. Shi, D. J. Wales, A. Michaelides, and C. W. Myung, J. Chem. Theory Comput. 20, 5306 (2024).
  [4] B. X. Shi, A. S. Rosen, T. Schäfer, A. Grüneis, V. Kapil, A. Zen, and A. Michaelides, Nat. Chem. 17, 1688–1695 (2025).
  [5] https://www.github.com/benshi97/autoSKZCAM

  Presenters

  • Benjamin Xu Shi

    • Flatiron Institute

  Authors

  • Benjamin Xu Shi

    • Flatiron Institute

  View abstract →

• The computer is a tool for clear thinking: from unthinkable simulations to a deeper insight into heat transport

  ORAL · Invited

  March 18, 2026, 12:36 PM – March 18, 2026, 1:12 PM

  Publication: A. Marcolongo, P. Umari, and S. Baroni, Microscopic theory and quantum simulation of atomic heat transport, Nat. Phys. 12, 80 (2016).
  L. Ercole, A. Marcolongo, P. Umari, and S. Baroni, Gauge Invariance of Thermal Transport Coefficients, J. Low Temp. Phys. 185, 79 (2016).
  R. Bertossa, F. Grasselli, L. Ercole, and S. Baroni, Theory and Numerical Simulation of Heat Transport in Multicomponent Systems, Phys. Rev. Lett. 122, 1 (2019).
  F. Grasselli and S. Baroni, Invariance principles in the theory and computation of transport coefficients, Eur. Phys. J. B 94, 160 (2021).
  S. Baroni, The nuts and bolts of gauge invariance of heat transport, https://doi.org/10.48550/arXiv.2509.17386

  Presenters

  • Stefano Baroni

    • Scuola Internazionale Superiore di Studi Avanzati

  Authors

  • Stefano Baroni

    • Scuola Internazionale Superiore di Studi Avanzati

  View abstract →

• Walking Backwards From Scientists: Lessons in Research Software Engineering

  ORAL · Invited

  March 18, 2026, 1:12 PM – March 18, 2026, 1:48 PM

  Presenters

  • Gabriele Bozzola

    • AWS Center for Quantum Computing

  Authors

  • Gabriele Bozzola

    • AWS Center for Quantum Computing

  View abstract →

• Not All Physics Problems Are Physics Problems: Software, Science, and the Limits of AI

  ORAL · Invited

  March 18, 2026, 1:48 PM – March 18, 2026, 2:24 PM

  Presenters

  • Calvin Li

  Authors

  • Calvin Li

  View abstract →

• Numerical relativity for future gravitational-wave observatories

  ORAL · Invited

  March 18, 2026, 2:24 PM – March 18, 2026, 3:00 PM

  Presenters

  • Geoffrey Lovelace

    • California State University, Fullerton

  Authors

  • Geoffrey Lovelace

    • California State University, Fullerton

  View abstract →