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 …
GR Iyer, N Whelpley, J Tiihonen… - Journal of Chemical …, 2024 - ACS Publications
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 …
N Masios, F Hummel, A Grüneis… - Journal of Chemical …, 2024 - ACS Publications
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 …
BX Shi, DJ Wales, A Michaelides… - Journal of Chemical …, 2024 - ACS Publications
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 …