Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …

The isolation of graphene in 2004 from graphite was a defining moment for the “birth” of a
field: two-dimensional (2D) materials. In recent years, there has been a rapidly increasing …

The so-called D4 model is presented for the accurate computation of London dispersion
interactions in density functional theory approximations (DFT-D4) and generally for atomistic …

Methylammonium lead halide perovskites are attracting intense interest as promising
materials for next-generation solar cells, but serious issues related to long-term stability …

Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and
influence the structure, stability, dynamics, and function of molecules and materials …

London dispersion, which constitutes the attractive part of the famous van der Waals
potential, has long been underappreciated in molecular chemistry as an important element …

An accurate determination of the electron correlation energy is an essential prerequisite for
describing the structure, stability, and function in a wide variety of systems. Therefore, the …

Is the plasmon description within the nonlocal correlation of the van der Waals density
functional by Dion and coworkers (vdW-DF) robust enough to describe all exchange …

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 …

The accurate description of long-range electron correlation, most prominently including van
der Waals (vdW) dispersion interactions, represents a particularly challenging task in the …