Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …

Density functional theory (DFT) is the most widely-used electronic structure approximation
across chemistry, physics, and materials science. Every year, thousands of papers report …

The recently proposed rSCAN functional [J. Chem. Phys. 2019 150, 161101] is a regularized
form of the SCAN functional [Phys. Rev. Lett. 2015 115, 036402] that improves SCAN's …

Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-
state energy and electronic spin densities of real interacting electrons in a static external …

We gauge the importance of self-interaction errors in density functional approximations
(DFAs) for the case of water clusters. To this end, we used the Fermi–Löwdin orbital self …

Delocalization errors, such as charge-transfer and some self-interaction errors, plague
computationally efficient and otherwise accurate density functional approximations (DFAs) …

The exact energy functional of density functional theory (DFT) is well known to obey various
constraints. Three conditions that must be obeyed by the exact energy functional, but may or …

For the large and chemically diverse GMTKN55 benchmark suite, we have studied the
performance of density-corrected density functional theory (HF-DFT), compared to self …

Reaction barriers for molecules dissociating on metal surfaces (as relevant to
heterogeneous catalysis) are often difficult to predict accurately with density functional …

Recently, pressure has been used to induce structural and magnetic phase transitions in
many layered quantum materials whose layers are linked by van der Waals forces. Materials …