Real-space grids are a powerful alternative for the simulation of electronic systems. One of
the main advantages of the approach is the flexibility and simplicity of working directly in real …

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 …

Accurate density functional calculations hinge on reliable approximations to the unknown
exchange-correlation (xc) potential. The most popular approximations usually lack features …

Titanium sapphire is one of the most important laser crystals suitable for widely tunable and
ultrashort pulsed lasers with high gain and high power outputs, but its performance is limited …

We develop and validate a nonempirical generalized gradient approximation (GGA)
exchange (X) density functional that performs as well as the SCAN (strongly constrained and …

Accurately describing excited states within Kohn–Sham (KS) density functional theory (DFT),
particularly those which induce ionization and charge transfer, remains a great challenge …

Many approximations within density-functional theory spuriously predict that a many-
electron system can dissociate into fractionally charged fragments. Here, we revisit the case …

There are several approximations to the exchange-correlation functional in density-
functional theory, which accurately predict total energy-related properties of many-electron …

A widely used approximation to the exchange-correlation functional in density functional
theory is the local density approximation (LDA), typically derived from the properties of the …

The pentafluorophenyl (PFP) moiety is an important and versatile substituent in the
chemistry of BODIPYs, porphyrins and corroles. The widespread use of PFP meso …