Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach.

ABSTRACT: Symmetry is a fundamental concept that plays a critical role in many chemical and physical phenomena and processes, which highlights the importance of theoretical methods to correctly handle symmetry. The recently developed localized orbital scaling correction (LOSC1) shows great improvement on the description of band gaps, photoemission spectra, and dissociation limits of cationic species. However, issues remain with LOSC1 in dealing with the symmetry and degeneracy of electronic states, which are also relevant to other methods using localization. In this work, we utilize a new method that deals with the physical-space and the energy-space localization on an equal footing. The resulting localized orbitals, i.e., orbitalets, are able to maintain more symmetry and the desired state degenera

SUBMITTER: Su NQ 

PROVIDER: S-EPMC9999725 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature