Metal-halide perovskites are a structurally, chemically, and electronically diverse class of
semiconductors with applications ranging from photovoltaics to radiation detectors and …

We revisit the use of Meta-Generalized Gradient Approximations (mGGAs) in time-
dependent density functional theory, reviewing conceptual questions and solving the …

The ionization potential of molecular chains is well-known to be a tunable nanoscale
property that exhibits clear quantum confinement effects. State-of-the-art methods can …

One of the well-known limitations of Kohn–Sham density functional theory is the tendency to
strongly underestimate bandgaps. Meta-generalized gradient approximations (mGGAs) …

We review the concept of ultranonlocality in density functional theory and the relation
between ultranonlocality, the derivative discontinuity of the exchange energy, and the static …

Spin–orbit coupling induces a current density in the ground state, which consequently
requires a generalization for meta-generalized gradient approximations. That is, the …

The accurate prediction of electronic and optical properties in chalcopyrite semiconductors
has been a persistent challenge for density-functional-theory (DFT)-based approaches …

The gradient expansion has been a long-standing guide rail in density-functional theory. We
here demonstrate that for exchange-correlation approximations that depend on the gradient …

Low-dimensional organic metal-halide hybrids (LD-OMHHs) are a promising class of
materials for applications in optical, magnetic, and quantum information technologies …

Some of the most successful exchange–correlation approximations in density functional
theory are “hybrids”, ie, they rely on combining semilocal density functionals with exact …