Guided by the above motto (quotation), we review a broad range of issues lying at the
foundations of Density Functional Theory, DFT, a theory which is currently omnipresent in …

We have previously demonstrated that the dipole moment of the exchange hole can be used
to derive intermolecular C 6 dispersion coefficients [J. Chem. Phys. 122, 154104 (2005)] …

The main objective of the article is the study of the corrosion inhibiting power of mild steel
(MS) in one molar hydrochloric acid (1 M HCl) acid medium without and with the addition of …

Long-range exchange and correlation effects, responsible for the failure of currently used
approximate density functionals in describing van der Waals forces, are taken into account …

The optimal set of scaling parameters that minimize the error between spin-component
scaled (SCS-MP2) and scaled opposite spin (SOS-MP2) theories and CCSD (T) in …

A symmetry-adapted perturbation theory based on Kohn–Sham determinants [SAPT (KS)]
and utilizing asymptotically corrected exchange-correlation potentials has been applied to …

Density functional theory (DFT), in its current local, gradient corrected, and hybrid
implementations and their extensions, is approaching an impasse. To continue to progress …

The random phase approximation (RPA) correlation energy is expressed in terms of the
exact local Kohn–Sham (KS) exchange potential and corresponding adiabatic and …

Through comparison with ab initio reference data, we have evaluated the performance of
various density functionals for describing π-π interactions as a function of the geometry …

Accurate modeling of complex systems relies on a correct description of van der Waals
interactions. To understand their performance, we have examined six density functionals …