Quantum materials provide the basic building blocks for quantum hardware, but it remains challenging to design robust, tuneable and scalable material platforms. In this talk, I will present strategies for engineering quantum materials based on molecular building blocks using first principles calculations. Molecules provide more tuneable building blocks than atoms [1,2], which can self-assemble into larger structures [3,4] with richer structural behaviours [5] for practical quantum devices. Using pure-carbon fullerene molecules that were believed to be non-magnetic [6], we show that magnetism in this material family can be induced purely by symmetry [7]. We can then use this pure-carbon magnetic material to design various quantum platforms, based on experimentally synthesised monolayers [8,9], to realise exotic quantum phenomena such as ferromagnetic Chern insulators [10], antiferromagnetic spin chain [11], altermagnetism and quantum spin liquid [12], as well as magnetoelectrics where spins can be controlled by electric fields. If time allows, I will also discuss my ongoing research that combines both atomic and molecular building blocks. With this approach, we can unlock even more exciting applications such as portable quantum timekeeping, robust quantum sensing, and programmable quantum simulations.

References:
[1] BP*. Journal of the American Chemical Society 144, 19921 (2022).
[2] J. Wu & BP*. Journal of the American Chemical Society 147, 1749 (2025).
[3] BP*. Nano Letters 23, 652 (2023).
[4] BP* & M. Pizzochero*. ACS Nano 19, 29637 (2025).
[5] A. Shaikh, J. Wu & BP*. Physical Review Letters 135, 126103 (2025).
[6] T. L. Makarova, et al. Nature 413, 716 (2001) [Retracted].
[7] J. Wu, L. W. Pingen, T. K. Dickens & BP*. arXiv:2508.18125.
[8] L. Hou, et al. Nature 606, 507 (2022).
[9] E. Meirzadeh, et al. Nature 613, 71 (2023).
[10] L. W. Pingen, J. Wu & BP*. arXiv:2508.19849. [Physical Review Letters, in revision]
[11] BP* & M. Pizzochero*. arXiv:2508.18849. [Nano Letters, in press]
[12] J. Wu, A. Sanders, R. Yuan & BP*. arXiv:2508.21056.

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