Databases of Fermi surfaces and de Haas-van Alphen oscillation frequencies from first principles simulations

by Nataliya Paulish (PSI)

Wednesday 1 Apr 2026, 15:00 → 16:00 Europe/Zurich

OVGA/200

The Fermi surface (FS) of a metal separates occupied from unoccupied electronic states. Knowing its shape is crucial to understanding the electronic properties of the material. Computing FS requires dense Brillouin zone sampling, and 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, 2], to efficiently compute FSs for over 7'000 inorganic metals from the Materials Cloud MC3D database [3] (https://mc3d.materialscloud.org). For each FS, we compute de Haas-van Alphen frequencies, enabling direct comparison with experiments. The procedure is fully automated. In particular, based on the crystal symmetry, we determine a list of the most relevant magnetic-field rotation paths along which dHvA frequencies are computed.  Simulations are orchestrated by the AiiDA workflow engine [4], ensuring FAIR data principles. Results will be made openly available in the MC3D database. The automated simulation workflow is also being implemented in AiiDAlab Quantum ESPRESSO app - a GUI platform for performing simulations with just a few clicks [5].

[1] J. Qiao et al., npj Comput Mater 9, 208 (2023)

[2] Y. Jiang et al., npj Comput Mater 11, 353 (2025)

[3] S. P. Huber et al., Digital Discovery, DOI: 10.1039/D5DD00415B (2026)

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

[5] X. Wang et al., npj Comput Mater 12, 72 (2026)

Authors:

Nataliya Paulish¹, Junfeng Qiao^2,1, Giovanni Pizzi¹

¹PSI Center for Scientific Computing, Theory and Data, 5232 Villigen PSI, Switzerland

²Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland