Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
P. Giannozzi
(1, 2)
,
S. Baroni
(3, 1)
,
N. Bonini
(4)
,
M. Calandra
(5)
,
R. Car
(6)
,
C. Cavazzoni
(7)
,
D. Ceresoli
(8)
,
G. L. Chiarotti
(9)
,
M. Cococcioni
(10)
,
Ismaila Dabo
(11, 12)
,
A. Dal Corso
(3, 1)
,
S. Fabris
(3, 1)
,
G. Fratesi
(13)
,
S. de Gironcoli
(3)
,
R. Gebauer
(14)
,
U. Gerstmann
(15)
,
C. Gougoussis
(5)
,
A. Kokalj
(16, 1)
,
M. Lazzeri
(5)
,
L. Martin-Samos
(1)
,
Nicola Marzari
(17, 1)
,
Francesco Mauri
(5)
,
R. Mazzarello
(18)
,
S. Paolini
(3)
,
A. Pasquarello
(19)
,
L. Paulatto
(3, 1)
,
C. Sbraccia
(1)
,
S. Scandolo
(1, 14)
,
G. Sclauzero
(14)
,
A. P. Seitsonen
(5)
,
A. Smogunov
(14)
,
P. Umari
(1)
,
R. M. Wentzcovitch
(10)
1
DEMOCRITOS -
DEmocritos MOdeling Center for Research In aTOmistic Simulation
2 Università degli Studi di Udine - University of Udine [Italie]
3 SISSA / ISAS - Scuola Internazionale Superiore di Studi Avanzati / International School for Advanced Studies
4 CITERES - Cités, Territoires, Environnement et Sociétés
5 IMPMC - Institut de minéralogie et de physique des milieux condensés
6 Princeton University
7 CINECA [Bologna]
8 MIT - Massachusetts Institute of Technology
9 SPIN - Istituto Superconduttori, Materiali Innovativi e Dispositivi
10 UMN - University of Minnesota [Twin Cities]
11 CERMICS - Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique
12 MICMAC - Methods and engineering of multiscale computing from atom to continuum
13 UNIMIB - Università degli Studi di Milano-Bicocca = University of Milano-Bicocca
14 ICTP - Abdus Salam International Centre for Theoretical Physics [Trieste]
15 Universitat-gesamthochschule Paderborn
16 IJS - Jozef Stefan Institute [Ljubljana]
17 DMSE - Department of Materials Science and Engineering
18 D-INFK - Department of Computer Science [ETH Zürich]
19 EPFL - Institut de théorie des phénomènes physiques
2 Università degli Studi di Udine - University of Udine [Italie]
3 SISSA / ISAS - Scuola Internazionale Superiore di Studi Avanzati / International School for Advanced Studies
4 CITERES - Cités, Territoires, Environnement et Sociétés
5 IMPMC - Institut de minéralogie et de physique des milieux condensés
6 Princeton University
7 CINECA [Bologna]
8 MIT - Massachusetts Institute of Technology
9 SPIN - Istituto Superconduttori, Materiali Innovativi e Dispositivi
10 UMN - University of Minnesota [Twin Cities]
11 CERMICS - Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique
12 MICMAC - Methods and engineering of multiscale computing from atom to continuum
13 UNIMIB - Università degli Studi di Milano-Bicocca = University of Milano-Bicocca
14 ICTP - Abdus Salam International Centre for Theoretical Physics [Trieste]
15 Universitat-gesamthochschule Paderborn
16 IJS - Jozef Stefan Institute [Ljubljana]
17 DMSE - Department of Materials Science and Engineering
18 D-INFK - Department of Computer Science [ETH Zürich]
19 EPFL - Institut de théorie des phénomènes physiques
M. Calandra
- Fonction : Auteur
- PersonId : 1089045
- ORCID : 0000-0003-1505-2535
- IdRef : 180649612
Francesco Mauri
- Fonction : Auteur
- PersonId : 1242335
- ORCID : 0000-0002-6666-4710
L. Paulatto
- Fonction : Auteur
- PersonId : 1041427
- ORCID : 0000-0001-6343-0006
- IdRef : 250283832
Résumé
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEn Source Package for Research in Electronic Structure, Simulation, and Optimization". It is freely available to researchers around the world under the terms of the GNU General Public License. Quantum ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively-parallel architectures, and a great effort being devoted to user friendliness. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.