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

Hydrogen at extreme temperatures and pressures is of key relevance for cutting-edge
technological applications, with inertial confinement fusion research being a prime example …

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 …

Self-interaction (SI) error, which results when exchange-correlation contributions to the total
energy are approximated, limits the reliability of many density functional approximations …

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

The SCAN (strongly constrained and appropriately normed) meta-generalized gradient
approximation (meta-GGA), which satisfies all 17 exact constraints that a meta-GGA can …

Correlated materials with open-shell d and f ions having degenerate band-edge states show
a rich variety of interesting properties ranging from metal-insulator transition to …

We derive and motivate a Laplacian-level, orbital-free meta-generalized-gradient
approximation (LL-MGGA) for the exchange-correlation energy, targeting accurate ground …

Spurious electron self-interaction in density functional approximations (DFAs) can lead to
inaccurate predictions of charge transfer in heteronuclear molecules that manifest as errors …

Accurate description of the excess charge in water cluster anions is challenging for standard
semi-local and (global) hybrid density functional approximations (DFAs). Using the recent …