Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …

Dalton is a powerful general‐purpose program system for the study of molecular electronic
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …

MRCC is a package of ab initio and density functional quantum chemistry programs for
accurate electronic structure calculations. The suite has efficient implementations of both low …

CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …

Density functional theory (DFT) of electronic structure has made an unparalleled impact on
the application of quantum mechanics to interesting and challenging problems in chemistry …

Electron dispersion forces play a crucial role in determining the structure and properties of
biomolecules, molecular crystals, and many other systems. However, an accurate …

Although the precise microscopic knowledge of van der Waals interactions is crucial for
understanding bonding in weakly bonded layered compounds, very little quantitative …

The efficient implementation of electronic structure methods is essential for first principles
modeling of molecules and solids. We present here a particularly efficient common …

The random-phase approximation (RPA) as an approach for computing the electronic
correlation energy is reviewed. After a brief account of its basic concept and historical …

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