A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in
condensed matter, materials physics, chemistry, and biology is reviewed. The insights that …

In little more than 20 years, the number of applications of the density functional (DF)
formalism in chemistry and materials science has grown in an astonishing fashion. The …

We develop a proper nonempirical spin-density formalism for the van der Waals density
functional (vdW-DF) method. We show that this generalization, termed svdW-DF, is firmly …

The fundamental ideas for a nonlocal density functional theory—capable of reliably
capturing van der Waals interactions—were already conceived in the 1990s. In 2004, a …

In this work we present a high-throughput first-principles study of elastic properties of bulk
and monolayer materials mainly using the vdW-DF-optB88 functional. We discuss the trends …

Predicting the error in density functional theory (DFT) calculations due to the choice of
exchange–correlation (XC) functional is crucial to the success of DFT, but currently, there …

Adsorption geometry and stability of organic molecules on surfaces are key parameters that
determine the observable properties and functions of hybrid inorganic/organic systems …

The computational characterization of inorganic–organic hybrid interfaces is arguably one of
the technically most challenging applications of density functional theory. Due to the …

During the past two decades, density-functional (DF) theory has evolved from niche
applications for simple solid-state materials to become a workhorse method for studying a …

Six recently developed exchange functionals for pairing with two different versions of van
der Waals density functionals (vdW-DF) are tested for weakly bonded solids. The test, using …