High-throughput simulations of Fermi surfaces and quantum oscillation frequencies with automated Wannerization

The Fermi surface (FS) of a metal separates occupied from unoccupied electronic states and governs its low-energy electronic properties. In particular, FS nesting, when large portions of FS are connected by a common translation wavevector, promotes electronic instabilities. Computing FS requires dense Brillouin zone sampling, but direct density functional theory (DFT) calculations are limited by computational cost. Here, we use interpolation from a basis of spatially localized projectability disentangled Wannier functions (PDWFs), a recent fully automated Wannierization algorithm [1], to efficiently compute FSs for over 7'000 inorganic metals from the Materials Cloud MC3D database [2] (https://mc3d.materialscloud.org). For each FS, we compute de Haas-van Alphen frequencies, enabling direct comparison with experiments. We are extending the simulation workflow to support FS nesting factor and bare dynamic susceptibility calculations. Simulations are fully automated using the AiiDA workflow engine [3], ensuring FAIR data principles. Results will be made openly available in the MC3D database.

[1] J. Qiao et al., npj Comput Mater 9, 208 (2023), Y. Jiang et al., arXiv:2507.06840 (2025)

[2] S. P. Huber et al., arXiv:2508.19223 (2025)

[3] S. P. Huber et al., Scientific data 7, 1 (2020)