A new paper documenting recent advances in Quantum Espresso is available on-line: “Advanced capabilities for materials modelling with QuantumESPRESSO” is the title of the new paper published on 24 October 2017 in the , ,
This work has been partially funded by the European Union through the MaX Centre of Excellence (Grant No. 676598) and by the Quantum ESPRESSO Foundation.
Abstract: Quantum ESPRESSO 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 perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches.
Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.