Convergence and Properties of Intrinsic Bond Orbitals in Solids.

ABSTRACT: We present a study of the construction and spatial properties of localized Wannier orbitals in large supercells of insulating solids using plane waves as the underlying basis. The Pipek-Mezey (PM) functional in combination with intrinsic atomic orbitals (IAOs) as projectors is employed, resulting in so-called intrinsic bond orbitals (IBOs). Independent of the bonding type and band gap, a correlation between orbital spreads and geometric properties is observed. As a result, comparable sparsity patterns of the Hartree-Fock exchange matrix are found across all considered bulk 3D materials, exhibiting covalent bonds, polar covalent bonds, and ionic bonds. Recognizing the considerable computational effort required to construct localized Wannier orbitals for large periodic simulation cells, we a

SUBMITTER: Wockinger B 

PROVIDER: S-EPMC12573762 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature