Robust Wannierization including magnetization and spin-orbit coupling via projectability disentanglement.

ABSTRACT: 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 orb

SUBMITTER: Jiang Y 

PROVIDER: S-EPMC12638246 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature