Chuin Wei Tan

Computational Materials PhD @ Harvard

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I’m a second year PhD student in the Materials Intelligence Research (MIR) group of Harvard Unviersity, where I am fortunate to be advised by Boris Kozinsky. My research interests lie at the intersection of atomistic materials modelling, electronic structure and artificial intelligence.

Prior to joining the MIR group, I was a senior research assistant in the group of Yee Sin Ang at the Singapore University of Technology and Design, where I developed a sustainability-guided in silico materials screening framework and applied it to the search of ultrawide bandgap 2D material candidates for next-generation nanodevices (Advanced Functional Materials 34.11 (2024): 2308679).

I completed my BA in Physics and MPhil in Materials Science at the University of Cambridge. During my time at the Materials Theory Group of Cambridge, I developed a differentiable software for orbital-free density functional simulations called PROFESS-AD under the supervision of Chuck Witt and Chris Pickard.

Selected Publications

  1. JCP
    Automatic differentiation for orbital-free density functional theory
    Chuin Wei Tan, Chris J Pickard , and William C Witt
    The Journal of Chemical Physics, 2023
  2. AFM
    Toward sustainable ultrawide bandgap van der Waals materials: An ab initio screening effort
    Chuin Wei Tan, Linqiang Xu , Chen Chen Er , and 6 more authors
    Advanced Functional Materials, 2023
  3. High-performance training and inference for deep equivariant interatomic potentials
    Chuin Wei Tan, Marc L Descoteaux , Mit Kotak , and 8 more authors
    arXiv preprint arXiv:2504.16068, 2025