Dario Rocca

TL;DR: Recent extensions and improvements are described, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

TL;DR: Quantum ESPRESSO as discussed by the authors is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density functional theory, density functional perturbation theory, and many-body perturbations theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches.

TL;DR: A new implementation of time-dependent density-functional theory which allows the entire spectrum of a molecule or extended system to be computed with a numerical effort comparable to that of a single standard ground-state calculation is introduced.

TL;DR: An improved version of the stochastic reconfiguration technique is employed to optimize the many-body wave function, which is the starting point for highly accurate simulations based on the lattice regularized diffusion Monte Carlo method.

TL;DR: In this paper, the weak chemical bond between two benzene molecules was investigated using pseudopotentials for the chemically inert 1s electrons and a resonating valence bond wave function as a variational ansatz, expanded on a relatively small Gaussian basis set.