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 …

The Fermi‐Löwdin orbital self‐interaction correction (FLO‐SIC) methodology is applied to
atoms and molecules from the standard G2‐1 test set. For the first time FLO‐SIC results for …

Density functional approximations to the exchange–correlation energy can often identify
strongly correlated systems and estimate their energetics through energy-minimizing …

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 …

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 …

We introduce a new method to remove the one-electron self-interaction error in approximate
density functional calculations on an orbital-by-orbital basis, as originally proposed by …

The Fermi–Löwdin orbital self-interaction correction (FLOSIC) formalism is a novel method
for implementing the Perdew–Zunger self-interaction correction (PZ-SIC) in density …

Semilocal density-functional approximations (DFAs), including the state-of-the-art SCAN
functional, are plagued by the self-interaction error (SIE). While this error is explicitly defined …

This letter highlights additional mathematical relationships between the Fermi–Löwdin
orbital self-interaction correction (FLO-SIC) formalism and the localization equation …

For scientists in various fields of research, such as chemistry [1–7], biology [8–10], medicine
[11–13], solid-state physics [14–18], and materials science [19–21], knowledge of the …