TY  - JOUR
TI  - Advanced capabilities for materials modelling with Q <scp>uantum</scp> ESPRESSO
AU  - P Giannozzi
AU  - O Andreussi
AU  - T Brumme
AU  - O Bunau
AU  - M Buongiorno Nardelli
AU  - M Calandra
AU  - R Car
AU  - C Cavazzoni
AU  - D Ceresoli
AU  - M Cococcioni
AU  - N Colonna
AU  - I Carnimeo
AU  - A Dal Corso
AU  - S de Gironcoli
AU  - P Delugas
AU  - R A DiStasio
AU  - A Ferretti
AU  - A Floris
AU  - G Fratesi
AU  - G Fugallo
AU  - R Gebauer
AU  - U Gerstmann
AU  - F Giustino
AU  - T Gorni
AU  - J Jia
AU  - M Kawamura
AU  - H-Y Ko
AU  - A Kokalj
AU  - E Küçükbenli
AU  - M Lazzeri
AU  - M Marsili
AU  - N Marzari
AU  - F Mauri
AU  - N L Nguyen
AU  - H-V Nguyen
AU  - A Otero-de-la-Roza
AU  - L Paulatto
AU  - S Poncé
AU  - D Rocca
AU  - R Sabatini
AU  - B Santra
AU  - M Schlipf
AU  - A P Seitsonen
AU  - A Smogunov
AU  - I Timrov
AU  - T Thonhauser
AU  - P Umari
AU  - N Vast
AU  - X Wu
AU  - S Baroni
PY  - 2017
JO  - Journal of Physics Condensed Matter
DO  - 10.1088/1361-648x/aa8f79
UR  - https://doi.org/10.1088/1361-648x/aa8f79
AB  - Quantum EXPRESSO 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.
ER  -