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Quantum ESPRESSO is an integrated suite of open-source computer codes forquantum simulations of materials using state-of-the art electronic-structuretechniques, based on density-functional theory, density-functional perturbationtheory, and many-body perturbation theory, within the plane-wavepseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owesits popularity to the wide variety of properties and processes it allows tosimulate, to its performance on an increasingly broad array of hardwarearchitectures, and to a community of researchers that rely on its capabilitiesas a core open-source development platform to implement theirs ideas. In thispaper we describe recent extensions and improvements, covering newmethodologies and property calculators, improved parallelization, codemodularization, and extended interoperability both within the distribution andwith external software.

Advanced capabilities for materials modelling with Quantum ESPRESSO