2026-05-25T16:10:53Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:tc8pz-ddy75 2025-07-10T12:56:05Z openaire_data community-mcarchive

Jiang, Yuhao Qiao, Junfeng Paulish, Nataliya Zhao, Weisheng Marzari, Nicola Pizzi, Giovanni 2025-07-10 <div> <div>Maximally-localized Wannier functions (MLWFs) are widely employed as an essential tool for calculating the physical properties of materials due to their localized nature and computational efficiency. Projectability-disentangled Wannier functions (PDWFs) have recently emerged as a reliable and efficient approach for automatically constructing MLWFs that span both occupied and lowest unoccupied bands. Here, we extend the applicability of PDWFs to magnetic systems and/or those including spin-orbit coupling, and implement such extensions in automated workflows. Furthermore, we enhance the robustness and reliability of constructing PDWFs by defining an extended protocol that automatically expands the projectors manifold, when required, by introducing additional appropriate hydrogenic atomic orbitals. We benchmark our extended protocol on a set of 200 chemically diverse materials, as well as on the 40 systems with the largest band distance obtained with the standard PDWF approach, showing that on our test set the present approach delivers a 100% success rate in obtaining accurate Wannier-function interpolations, i.e., an average band distance below 15meV between the DFT and Wannier-interpolated bands, up to 2 eV above the Fermi level.</div> <div> </div> </div> text/markdown text/markdown application/gzip application/json text/x-python application/octet-stream application/json application/json application/json application/gzip application/json application/gzip application/octet-stream application/octet-stream application/octet-stream application/gzip https://doi.org/10.24435/materialscloud:9g-ds oai:materialscloud.org:tc8pz-ddy75 mcid:2025.107 eng Materials Cloud https://doi.org/10.48550/arXiv.2507.06840 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https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:5t-ag info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode Wannier functions Wannierization MARVEL SNSF Automation AiiDA Projectability disentanglement Robust Wannierization including magnetization and spin-orbit coupling via projectability disentanglement info:eu-repo/semantics/other