In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

In the past decade, the random phase approximation (RPA) has emerged as a promising
post-Kohn–Sham method to treat electron correlation in molecules, surfaces, and solids. In …

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 …

Since its formal inception in 1964–1965, Kohn-Sham density-functional theory (KS-DFT) has
become the most popular electronic structure method in computational physics and …

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 recently developed domain-based local pair natural orbital coupled cluster theory with
single, double, and perturbative triple excitations (DLPNO-CCSD (T)) delivers results that …

" Where do we go from here?" is the underlying question regarding the future (perhaps
foreseeable) developments in computational chemistry. Although this young discipline has …

Random-phase approximation (RPA) methods are rapidly emerging as cost-effective
validation tools for semilocal density functional computations. We present the theoretical …

We present the first steps to extend the Green's function GW method and the Bethe–Salpeter
equation (BSE) to molecular response properties such as nuclear magnetic resonance …

While restricted single-reference coupled cluster theory truncated to singles and doubles
(CCSD) provides very accurate results for weakly correlated systems, it usually fails in the …