In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular
electronic structure method in computational chemistry. To assess the ever-increasing …

Dyson orbitals, their electron-binding energies, and probability factors provide descriptions
of electrons in molecules that are experimentally verifiable and that generalize qualitatively …

The attraction density functional theory (DFT) has for electronic structure theory is that it is
easier to do computationally than ab initio, correlated wavefunction methods, due to its …

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 …

Quasiparticle energies and fundamental band gaps in particular are critical properties of
molecules and materials. It was rigorously established that the generalized Kohn–Sham …

Expanded porphyrins provide a versatile route to molecular switching devices due to their
ability to shift between several π-conjugation topologies encoding distinct properties. DFT …

The topical review focuses on calculating ionization energies (IE), or electronic polarons in
quasi-particle terminology, in large disordered systems, eg for a solute dissolved in a …

Once electron correlation is included in an effective one-particle operator, one has a
correlated orbital theory (COT). One such theory is Kohn-Sham density functional theory (KS …

This manuscript presents the first consistent ionization potential (IP) optimized global hybrid
functional to accurately estimate the vertical ionization and excitation energies of the inner …

The accuracy of the density of wave function methods and Kohn-Sham (KS) density
functionals is studied using moments of the density,⟨ rn⟩=∫ ρ rrnd τ=∫ 0∞ 4 π r 2 ρ (r) …