Atomic ionization: sd energy imbalance and Perdew-Zunger self-interaction correction energy penalty in 3d atoms.

ABSTRACT: To accurately describe the energetics of transition metal systems, density functional approximations (DFAs) must provide a balanced description of s- and d- electrons. One measure of this is the sd transfer error, which has previously been defined as [Formula: see text]. Theoretical concerns have been raised about this definition due to its evaluation of excited-state energies using ground-state DFAs. A more serious concern appears to be strong correlation in the 4s² configuration. Here, we define a ground-state measure of the sd energy imbalance, based on the errors of s- and d-electron second ionization energies of the 3d atoms, that effectively circumvents the aforementioned problems. We find an improved performance as we move from the local spin density approximation (LSDA)

SUBMITTER: Maniar R 

PROVIDER: S-EPMC11912390 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature