The theorems at the core of density functional theory (DFT) state that the energy of a many-
electron system in its ground state is fully defined by its electron density distribution. This …

The development of approximate exchange-correlation functionals is critical for modern
density functional theory. A recent analysis of atomic systems suggested that some modern …

We propose a one-electron self-interaction-free correlation energy functional compatible
with the order-of-limit problem-free Tao–Mo (TM) semilocal functional (regTM)[J. Tao and Y …

We show that accurate exchange–correlation hybrid functionals give very physically
optimized effective-correlation potentials, capable of correctly describing the quantum …

Adiabatic connection models (ACMs), which interpolate between the limits of weak and
strong interaction, are powerful tools to build accurate exchange–correlation functionals. If …

The Pauli kinetic energy enhancement factor α=(τ− τ W)/τ unif is an important density
ingredient, used to construct many meta-generalized gradient approximations (meta-GGA) …

In this study, an intuitive concept is derived, which explains the characteristic dependence of
spin‐state energetics on the exact exchange admixture of DFT functionals in the case of …

We have tested the original interaction-strength-interpolation (ISI) exchange-correlation
functional for main group chemistry. The ISI functional is based on an interpolation between …

Connections between the Görling–Levy (GL) perturbation theory and the parameters of
double-hybrid (DH) density functional are established via adiabatic connection formalism …

We have studied the correlation potentials produced by various adiabatic connection
models (ACMs) for several atoms and molecules. The results have been compared to …