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

INVITED · MAR-M54 · ID: MAR-M54

Presentations

  • Invited-In-person · Invited

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    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 →

  • Invited-In-person · Invited

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    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 Supeiore di Studi Avanzati

    Authors

    • Stefano Baroni

      • Scuola Internazionale Supeiore di Studi Avanzati

    View abstract →