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 …

The multiscaling quantum mechanics/molecular mechanics (QM/MM) approach was
introduced in 1976, while the extensive acceptance of this methodology started in the 1990s …

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 …

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 …

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

A thorough energy benchmark study of various density functionals (DFs) is carried out with
the new GMTKN30 database for general main group thermochemistry, kinetics and …

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 …

Double‐hybrid density functionals (DHDFs) are reviewed in this study. In DHDFs parts of
conventional density functional theory (DFT) exchange and correlation are replaced by …