Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …

After decades of waiting, computational chemistry for the masses is finally here. Our brief
review on free and open source software (FOSS) packages points out the existence of …

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

Density functional calculations of Rydberg excited states up to high energy are carried out
for several molecules using an approach where the orbitals are variationally optimized by …

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) method provides a way to remove the self-interaction (SI) error
from density functional approximations on an orbital by orbital basis. The PZ method …

We examine the effect of removing self-interaction error (SIE) on the calculation of molecular
polarizabilities in the local spin density (LSDA) and generalized gradient approximations …

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 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 …

Finite-temperature Kohn-Sham density functional theory (KS-DFT) is a widely-used method
in warm dense matter (WDM) simulations and diagnostics. Unfortunately, full KS-DFT …