In this feature, we review the current capabilities of local electron correlation methods up to
the coupled cluster model with single, double, and perturbative triple excitations [CCSD (T)] …

We test the performance of self-consistent GW and several representative implementations
of vertex-corrected G 0 W 0 (G 0 W 0Γ). These approaches are tested on benchmark data …

Thermophysical properties of adsorbates and gas-phase species define the free energy
landscape of heterogeneously catalyzed processes and are pivotal for an atomistic …

We describe the implementation details of periodic local coupled-cluster theory with single
and double excitations (CCSD) and perturbative triple excitations [CCSD (T)] using local …

Molecular crystals play a central role in a wide range of scientific fields, including
pharmaceuticals and organic semiconductor devices. However, they are challenging …

We investigate the convergence of coupled-cluster (CC) correlation energies and related
quantities with respect to the employed basis set size for the uniform electron gas (UEG) to …

The future of computational heterogeneous catalysis is shaped by machine learning in two
different but equally important areas:(i) development of atomistic potentials that closely …

We extend the intrinsic atomic orbital (IAO) method for the localization of molecular orbitals
to calculate well-localized generalized Wannier functions in crystals in the spirit of the Pipek …

The accurate map** of potential energy surfaces (PESs) is crucial to our understanding of
the numerous physical and chemical processes mediated by atomic rearrangements, such …

We present an application of periodic coupled-cluster theory to the calculation of CO
adsorption energies on the Pt (111) surface for different adsorption sites. The calculations …