Advanced capabilities for materials modelling with Quantum ESPRESSO

P. Giannozzi (1) , Oliviero Andreussi (2) , T Brumme (3) , O. Bunau (4) , M. Buongiorno Nardelli (5) , M. Calandra (6) , R Car (7) , C Cavazzoni (8) , D Ceresoli (9) , M Cococcioni (2) , N Colonna (2) , I Carnimeo (1) , A. Dal Corso (10, 11) , S Baroni (10) , S. de Gironcoli (12, 11) , P Delugas (10) , R.A. Di Stasio Jr. (13) , A Ferretti (14) , A Floris (15) , G. Fratesi (16) , G. Fugallo (17) , R Gebauer (18) , U. Gerstmann (19) , F Giustino (20) , T Gorni (6) , J Jia (13) , M Kawamura (21) , H-y Ko (7) , A Kokalj (22) , E Küçükbenli (10) , M. Lazzeri (4) , M. Marsili (23) , Nicola Marzari (2) , F. Mauri (24) , N.L. Nguyen (2) , A Otero-De-La-Roza (25) , L. Paulatto (6) , S Poncé (26) , D. Rocca (27) , R. Sabatini (28) , B. Santra (7) , M. Schlipf (29) , A.P. Seitsonen (30) , A. Smogunov (31) , I. Timrov (32) , T Thonhauser (33) , P Umari (11) , N. Vast (34) , X Wu (35) , H.-V. Nguyen (36)

1 Università degli Studi di Udine - University of Udine [Italie]
2 EPFL - Ecole Polytechnique Fédérale de Lausanne
3 Universität Leipzig [Leipzig]
4 IMPMC - Institut de minéralogie et de physique des milieux condensés
5 UNT - University of North Texas
6 IMPMC - Institut de minéralogie, de physique des matériaux et de cosmochimie
7 PEI - Princeton Environmental Institute [Princeton University]
8 CINECA [Bologna]
9 CNR, ISTM, Ist Sci & Tecnol Mol, I-20133 Milan, Italy
10 SISSA MathLab [Trieste]
11 CNR-IOM DEMOCRITOS
12 SISSA / ISAS - Scuola Internazionale Superiore di Studi Avanzati / International School for Advanced Studies
13 Cornell University [New York]
14 Centro S3
15 Computational Physics Group, School of Mathematics and Physics, University of Lincoln, .
16 Dipartimento di Fisica (Milano)
17 ETSF, Palaiseau, France
18 ICTP - Abdus Salam International Centre for Theoretical Physics [Trieste]
19 University of Paderborn
20 Department of Materials
21 Department of Advanced Materials Science, University of Tokyo, Kashiwa, Chiba 277-8561, Japan.
22 Department of Physical and Organic Chemistry, Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
23 OAPD - INAF - Osservatorio Astronomico di Padova
24 Dipartimento di Fisica [Roma]
25 UBC Chemistry - Department of Chemistry [Okanagan]
26 Department of Materials, Oxford
27 UL - Université de Lorraine
28 Orionis Biosciences
29 Department of Materials, University of Oxford;
30 Institut für Chemie [Zürich]
31 GMT - Groupe Modélisation et Théorie
32 ÉcolePolytechniqueFédérale de Lausanne (EPFL)
33 Wake Forest School of Medicine [Winston-Salem]
34 LSI - Laboratoire des Solides Irradiés
35 TEMPLE UNIVERSITY - Department of Physics, Temple University, Philadelphia, USA
36 Institute of Geophysics (Vietnamese Academy of Science and Technology )

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.

Keywords: density-functional theory; density-functional perturbation theory; many-body perturbation theory; rst-principles simulations

Domains: Physics [physics]

P. Giannozzi, Oliviero Andreussi, T Brumme, O. Bunau, M. Buongiorno Nardelli, et al.. Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter, 2017, 29, pp.465901. ⟨10.1088/1361-648X/aa8f79⟩. ⟨cea-01634887⟩