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Aloïs Castellano

Postodoctoral researcher, université de Liège

My research focus on the impact of finite temperature on the properties of materials. In particular, I’m interested by the impact of strong anharmonicity on the thermodynamic and transport properties of solids.

EXPERIENCE

  • october 2018 – january 2022

    CEA Bruyères-le-Châtel, France, PHD Student

  • february 2022 – May 2025

    Université de Liège, Belgium, Postdoctoral researcher

  • June 2025 – current

    Utrecht University, Netherlands, Postdoctoral researcher

RESEARCH INTERESTS

  • Ab initio simulations
  • Machine-learning interatomic potential
  • Anharmonicity
  • Finite temperature properties
  • Thermal transport
  • Free energy calculations

SKILLS

  • DFT simulations

    %

  • Molecular dynamics simulations

    %

  • Machine-learning interatomic potentials fitting

    %

  • Development in Python and Fortran

    %

RECENT PUBLICATIONS

[All Publications]
  1. Mode-coupling formulation of heat transport in anharmonic materials
    Castellano, Aloïs, Batista, J. P. Alvarinhas, Hellman, Olle, and Verstraete, Matthieu J.
    Phys. Rev. B, vol. 111, Mar, 2025
  2. Electron-mediated anharmonicity and its role in the Raman spectrum of graphene
    Erhardt, Nina Girotto, Castellano, Aloïs, Batista, J. P. Alvarinhas, Bianco, Raffaello, Lončarić, Ivor, Verstraete, Matthieu J., and Novko, Dino
    Nature Computational Materials, vol. 11, Apr, 2025
  3. Machine learning assisted canonical sampling (Mlacs)
    Castellano, Aloïs, Béjaud, Romuald, Richard, Pauline, Nadeau, Olivier, Duval, Clément, Geneste, Grégory, Antonius, Gabriel, Bouchet, Johann, Levitt, Antoine, Stoltz, Gabriel, and Bottin, François
    Computer Physics Communications, vol. 316, pp. 109730, Nov, 2025