Density functional theory (DFT) is the most widely-used electronic structure approximation
across chemistry, physics, and materials science. Every year, thousands of papers report …

Delocalization errors, such as charge-transfer and some self-interaction errors, plague
computationally efficient and otherwise accurate density functional approximations (DFAs) …

Spurious electron self-interaction in density functional approximations (DFAs) can lead to
inaccurate predictions of charge transfer in heteronuclear molecules that manifest as errors …

We study the importance of self-interaction errors in density functional approximations for
various water–ion clusters. We have employed the Fermi–Löwdin orbital self-interaction …

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) …

We present pyflosic, an open-source, general-purpose python implementation of the Fermi–
Löwdin orbital self-interaction correction (FLO-SIC), which is based on the python simulation …

Complexes containing a transition metal atom with a 3d 4–3d 7 electron configuration
typically have two low-lying, high-spin (HS) and low-spin (LS) states. The adiabatic energy …

The Perdew-Zunger self-interaction correction (PZ-SIC) offers a route to remove self-
interaction errors on an orbital-by-orbital basis. A recent formulation of PZ-SIC by Pederson …