Many observables such as the density, total energy, or electric current, can be expressed
explicitly in terms of the one‐body Green's function, which describes electron addition or …

There are many reasons to report on silica interacting with biomolecules. The most obvious
one is that on the Earth's crust, oxygen and silicon are the most abundant atomic species …

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 …

The workhorse method of computational materials science is undeniably the density
functional theory (DFT) in the Kohn-Sham framework of approximate exchange and …

We review the state-of-the-art in the theory of dissociative chemisorption (DC) of small gas
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …

We demonstrate an approach for calculating temperature-dependent quantum and
anharmonic effects with beyond density-functional theory accuracy. By combining machine …

A key component in calculations of exchange and correlation energies is the Coulomb
operator, which requires the evaluation of two-electron integrals. For localized basis sets …

Conspectus Molecular crystals are ubiquitous in many areas of science and engineering,
including biology and medicine. Until recently, our ability to understand and predict their …