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 …

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)] …

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 …

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

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

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 structure of oxide-supported metal nanoclusters plays an essential role in their sharply
enhanced catalytic activity over that of bulk metals. Simulations provide the atomic-scale …

Diffusion Monte Carlo (DMC) is an exact technique to project out the ground state (GS) of a
Hamiltonian. Since the GS is always bosonic, in Fermionic systems, the projection needs to …

We extend the Intrinsic Atomic Orbital (IAO) method for localisation of molecular orbitals to
calculate well-localised generalised Wannier functions in crystals using the Pipek--Mezey …

The adsorption of CO on the surface of MgO has long been a model problem in surface
chemistry. Here, we report periodic Gaussian-based calculations for this problem using …