Advanced capabilities for materials modelling with QUANTUM ESPRESSO

P Giannozzi and O Andreussi and T Brumme and O Bunau and MB Nardelli and M Calandra and R Car and C Cavazzoni and D Ceresoli and M Cococcioni and N Colonna and I Carnimeo and A Dal Corso and S de Gironcoli and P Delugas and RA DiStasio and A Ferretti and A Floris and G Fratesi and G Fugallo and R Gebauer and U Gerstmann and F Giustino and T Gorni and J Jia and M Kawamura and HY Ko and A Kokalj and E Kucukbenli and M Lazzeri and M Marsili and N Marzari and F Mauri and NL Nguyen and HV Nguyen and A Otero-de-la-Roza and L Paulatto and S Ponce and D Rocca and R Sabatini and B Santra and M Schlipf and AP Seitsonen and A Smogunov and I Timrov and T Thonhauser and P Umari and N Vast and X Wu and S Baroni, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 465901 (2017).

DOI: 10.1088/1361-648X/aa8f79

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 ESPRESSO 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.

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