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SUMMARY:Databases of Fermi surfaces and de Haas-van Alphen oscillation fre
 quencies from first principles simulations
DTSTART:20260401T130000Z
DTEND:20260401T140000Z
DTSTAMP:20260420T025300Z
UID:indico-event-18685@indico.psi.ch
CONTACT:matthias.krack@psi.ch
DESCRIPTION:Speakers: Nataliya Paulish (PSI)\n\nThe Fermi surface (FS) of 
 a metal separates occupied from unoccupied electronic states. Knowing its 
 shape is crucial to understanding the electronic properties of the materia
 l. Computing FS requires dense Brillouin zone sampling\, and direct densit
 y functional theory (DFT) calculations are limited by computational cost. 
 Here\, we use interpolation from a basis of spatially localized projectabi
 lity disentangled Wannier functions (PDWFs)\, a recent fully automated Wan
 nierization 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 frequenci
 es\, enabling direct comparison with experiments. The procedure is fully a
 utomated. In particular\, based on the crystal symmetry\, we determine a l
 ist of the most relevant magnetic-field rotation paths along which dHvA fr
 equencies are computed.  Simulations are orchestrated by the AiiDA workfl
 ow 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 p
 erforming simulations with just a few clicks [5].\n[1] J. Qiao et al.\, np
 j Comput Mater 9\, 208 (2023)\n[2] Y. Jiang et al.\, npj Comput Mater 11\
 , 353 (2025)\n[3] S. P. Huber et al.\, Digital Discovery\, DOI: 10.1039/D5
 DD00415B (2026)\n[4] S. P. Huber et al.\, Scientific data 7\, 1 (2020)\n[5
 ] X. Wang et al.\, npj Comput Mater 12\, 72 (2026)\nAuthors:\nNataliya Pau
 lish1\, Junfeng Qiao2\,1\, Giovanni Pizzi1\n1PSI Center for Scientific Com
 puting\, Theory and Data\, 5232 Villigen PSI\, Switzerland\n2Theory and Si
 mulation of Materials (THEOS)\, and National Centre for Computational Desi
 gn and Discovery of Novel Materials (MARVEL)\, École Polytechnique Fédé
 rale de Lausanne\, 1015 Lausanne\, Switzerland\n \n\nhttps://indico.psi.c
 h/event/18685/
LOCATION:OVGA/200
URL:https://indico.psi.ch/event/18685/
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