Reduced Scaling of Optimal Regional Orbital Localization via Sequential Exhaustion of the Single-Particle Space.

ABSTRACT: Wannier functions have become a powerful tool in the electronic structure calculations of extended systems. The generalized Pipek-Mezey Wannier functions exhibit appealing characteristics (e.g., reaching an optimal localization and the separation of the σ-π orbitals) compared with other schemes. However, when applied to giant nanoscale systems, the orbital localization suffers from a large computational cost overhead if one is interested in localized states in a small fragment of the system. Herein, we present a swift, efficient, and robust approach for obtaining regionally localized orbitals of a subsystem within the generalized Pipek-Mezey scheme. The proposed algorithm introduces a reduced work space and sequentially exhausts the entire orbital space until the convergence of the localiz

SUBMITTER: Weng G 

PROVIDER: S-EPMC9367006 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature