Recently proposed local self-interaction correction (LSIC) method [Zope et al., J. Chem.
Phys. 151, 214108 (2019)] is a one-electron self-interaction-correction (SIC) method that …

The Perdew–Zunger (PZ) self-interaction correction (SIC) is an established tool to correct
unphysical behavior in density functional approximations. Yet, the PZ-SIC is well-known to …

A new algorithm based on a rigorous theorem and quantum data computationally mined
from element 118 guarantees automated construction of initial Fermi–Löwdin-Orbital (FLO) …

Sun et al.[J. Chem. Phys. 144, 191101 (2016)] suggested that common density-functional
approximations (DFAs) should exhibit large energy errors for excited states as a necessary …

We investigate two limits in open-shell diradical systems: O 3, in which the interesting
orbitals are in close proximity to one another, and (C 21 H 13) 2, where there is a significant …

The behavior of electrons during bond formation and breaking cannot commonly be
accessed from experiments. Thus, bond perception is often based on chemical intuition or …

Excited electronic states of molecules and solids play a fundamental role in fields such as
catalysis and electronics. In electronic structure calculations, excited states typically …

Fermi-L\" owdin (FLO) self-interaction-correction (SIC)(FLOSIC) method uses symmetric
orthogonalized Fermi orbitals as localized orbitals in one-electron SIC schemes resulting in …

π-conjugated polymers have been used in a wide range of practical applications, partly due
to their unique properties that originate in the delocalization of electrons through the polymer …

In the branch of quantum chemistry, one of the main goals is to determine the nuclear and
electronic structure of molecules. This determination can be done experimentally, or …