We review the role of self-consistency in density functional theory (DFT). We apply a recent
analysis to both Kohn–Sham and orbital-free DFT, as well as to partition DFT, which …

Hybrid quantum mechanical–molecular mechanical (QM/MM) simulations are widely used in
studies of enzymatic catalysis. Until recently, it has been cost prohibitive to determine the …

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 …

First-principles simulation has played an ever-increasing role in the discovery and
interpretation of the chemical properties of surface–adsorbate interactions. Nevertheless …

Approximate functionals used in practical density functional theory (DFT) deviate from the
piecewise linear behavior of the exact functional for fractional charges. This deviation …

The current status of the molecular surface property approach (MSPA) and its application for
analysis and prediction of intermolecular interactions, including chemical reactivity, are …

Abstract Machine learning is a powerful tool to design accurate, highly non-local, exchange-
correlation functionals for density functional theory. So far, most of those machine learned …

In the context of the growing impact of conceptual density functional theory (DFT) as one of
the most successful chemical reactivity theories, response functions up to second order have …

The treatment of atomic anions with Kohn–Sham density functional theory (DFT) has long
been controversial because the highest occupied molecular orbital (HOMO) energy, E …

We revisit the problem of unphysical charge density delocalization/fractionalization induced
by the self-interaction error of common approximate Kohn–Sham (KS) density functional …