Conspectus The electronic energy of a system provides the Born–Oppenheimer potential
energy for internuclear motion and thus determines molecular structure and spectra, bond …

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 present a new theoretical framework, called Multiconfiguration Pair-Density Functional
Theory (MC-PDFT), which combines multiconfigurational wave functions with a …

We present four benchmark databases of binding energies for nonbonded complexes. Four
types of nonbonded interactions are considered: hydrogen bonding, charge transfer, dipole …

We present a database of 21 bond dissociation energies for breaking metal− ligand bonds.
The molecules in the metal− ligand bond energy database are AgH, CoH, CoO+, CoOH+ …

The electron correlation effects covered by density functional theory (DFT) can be assessed
qualitatively by comparing DFT densities ρ (r) with suitable reference densities obtained with …

The self-interaction error (SIE) of commonly used DFT functionals has been systematically
investigated by comparing the electron density distribution ρ (r) generated by self-interaction …

Accurately describing the relative energetics of alternative bis (μ-oxo) and μ-η2: η2 peroxo
isomers of Cu2O2 cores supported by 0, 2, 4, and 6 ammonia ligands is remarkably …

A general challenge in density functional theory calculations is to simultaneously account for
different types of bonds. One such example is reactions in zeolites where both van der …

Approximate density functional theory (DFT) suffers from many-electron self-interaction error,
otherwise known as delocalization error, that may be diagnosed and then corrected through …