Density functional calculations on atoms are often used for determining accurate initial
guesses as well as generating various types of pseudopotential approximations and efficient …

The many-body expansion is a fragment-based approach to large-scale quantum chemistry
that partitions a single monolithic calculation into manageable subsystems. This technique is …

Most computational studies in chemistry and materials science are based on the use of
density functional theory. Although the exact density functional is unknown, several density …

We have recently described the implementation of atomic electronic structure calculations
within the finite element method with numerical radial basis functions of the form χμ (r)= r–1 …

We present an exchange–correlation approximation in which the Coulomb interaction is split
into long-and short-range components and the range separation is determined by a non …

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 …

ABSTRACT Density Functional Theory (DFT) sees prominent use in computational
chemistry and physics; however, problems due to the self-interaction error (SIE) pose …

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 …

Density functional theory (DFT) is a significant computational tool that has substantially
influenced chemistry, physics, and materials science. DFT necessitates parametrized …