Mauro Del Ben

TL;DR: CP2K as discussed by the authors is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems, especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations.

TL;DR: This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations and puts the emphasis on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.

TL;DR: MP2 as discussed by the authors provides a good description of hydrogen bonding in water clusters and includes long-range dispersion interactions without the need to introduce empirical elements in the description of the inte...

TL;DR: A novel algorithm, based on a hybrid Gaussian and plane waves (GPW) approach, is developed for the canonical second-order Møller-Plesset perturbation energy (MP2) of finite and extended systems and is highly efficient for condensed phase systems.

TL;DR: A novel algorithm based on a hybrid Gaussian and Plane Waves approach with the resolution-of-identity (RI) approximation is developed for MP2, scaled opposite-spin MP2 (SOS-MP2), and direct-RPA (dRPA) correlation energies of finite and extended system.