The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …

A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in
condensed matter, materials physics, chemistry, and biology is reviewed. The insights that …

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 …

We describe a complete set of algorithms for ab initio molecular simulations based on
numerically tabulated atom-centered orbitals (NAOs) to capture a wide range of molecular …

As one of the most significant rare earth oxides, ceria (CeO 2) has attracted much interest
over the past decades. In catalysis, 1, 2 CeO2 serves as a widely used support material 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 …

Copper-based catalysts play a pivotal role in many industrial processes and hold a great
promise for electrocatalytic CO2 reduction reaction into valuable chemicals and fuels …

Kohn–Sham density functional theory is the workhorse computational method in materials
and surface science. Unfortunately, most semilocal density functionals predict surfaces to be …

Copper oxides have been of considerable interest as electrocatalysts for CO2 reduction
(CO2R) in aqueous electrolytes. However, their role as an active catalyst in reducing the …