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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
21
J Jia
13
M Kawamura
22
H-Y Ko
7
A Kokalj
23
E Küçükbenli
10
M. Lazzeri
4
M. Marsili
24
Nicola Marzari
2
F. Mauri
25
N.L. Nguyen
2
A Otero-De-La-Roza
26
L. Paulatto
6
S Poncé
27
D. Rocca
28
R. Sabatini
29
B. Santra
7
M. Schlipf
30
A.P. Seitsonen
31
A. Smogunov
32
I. Timrov
33
T Thonhauser
34
P Umari
11
N. Vast
35
X Wu
36
H.-V. Nguyen
37
*
Corresponding author
14
Centro S3
32
GMT - Groupe Modélisation et Théorie
IRAMIS - Institut Rayonnement Matière de Saclay, SPEC - UMR3680 - Service de physique de l'état condensé
P. Giannozzi 1
Mail :
Correspondent author
Oliviero Andreussi 2
Author
T Brumme 3
Author
O. Bunau 4
Author
X Wu 36
Author
H.-V. Nguyen 37
Author
1
Università degli Studi di Udine - University of Udine [Italie] (via Palladio 8, 33100 Udine - Italy)
2
EPFL - Ecole Polytechnique Fédérale de Lausanne (CH-1015 Lausanne, Switzerland - Switzerland)
3
Universität Leipzig [Leipzig] (Ritterstraße 26
04109 Leipzig - Germany)
4
IMPMC - Institut de minéralogie et de physique des milieux condensés (Campus Boucicaut 140, rue de Lourmel 75015 - Paris - France)
- UPMC - Université Pierre et Marie Curie - Paris 6 (4 place Jussieu - 75005 Paris - France)
- IPG PARIS (France)
- UPD7 - Université Paris Diderot - Paris 7 (5 rue Thomas-Mann - 75205 Paris cedex 13 - France)
- CNRS - Centre National de la Recherche Scientifique : UMR7590 (France)
5
UNT - University of North Texas (P.O. Box 311277 Denton, Texas 76203-1277 - United States)
6
IMPMC - Institut de minéralogie, de physique des matériaux et de cosmochimie (Tour 23 - Barre 22-23 - 4e étage - BC 115 - 4 place Jussieu - 75252 Paris - France)
- Institut de recherche pour le développement [IRD] : UR206 (France)
- CNRS - Centre National de la Recherche Scientifique : UMR7590 (France)
- MNHN - Muséum national d'Histoire naturelle (57, rue Cuvier - 75231 Paris Cedex 05 - France)
- UPMC - Université Pierre et Marie Curie - Paris 6 : UM120 (4 place Jussieu - 75005 Paris - France)
7
Department of Chemistry and Princeton Environmental Institute (United States)
- Princeton University (Princeton, NJ 08544 USA - United States)
8
CINECA [Bologna] (via Magnanelli 6/3, 40033 Casalecchio di Reno, Bologna - Italy)
10
SISSA MathLab [Trieste] (SISSA
Scuola Internazionale Superiore di Studi Avanzati
via Bonomea, 265
34136 Trieste ITALY - Italy)
12
SISSA / ISAS - Scuola Internazionale Superiore di Studi Avanzati / International School for Advanced Studies (via Bonomea, 265 - 34136 Trieste - Italy - Italy)
13
Cornell University ( Ithaca, New York 14853 - United States)
14
Centro S3 (Via Campi 213/A 41125 Modena - Italy)
- CNR NANO - Istituto Nanoscienze [Modena] (Via Campi 213/A, 41125 Modena - Italy)
15
Computational Physics Group, School of Mathematics and Physics, University of Lincoln, . (Brayford Pool, Lincoln LN6 7TS, - United Kingdom)
- Computational Physics Group, School of Mathematics and Physics, University of Lincoln (Brayford Pool, Lincoln LN6 7TS, - United Kingdom)
16
Dipartimento di Fisica (Milano) (via Celoria 16, I-20133 Milano - Italy)
- Università degli studi di Milano [Milano] (Via Festa del Perdono 7 - 20122 Milano - Italy)
18
ICTP - Abdus Salam International Centre for Theoretical Physics [Trieste] (Strada Costiera 11, I - 34151 Trieste
- Italy)
19
University of Paderborn (Warburger Straße 100 33098 Paderborn - Germany)
20
Department of Materials (Parks Road Oxford OX1 3PH United Kingdom - United Kingdom)
- University of Oxford [Oxford] (Wellington Square, Oxford OX1 2JD - United Kingdom)
21
IMPMC laboratory, MNHN (France)
- IMPMC - Institut de minéralogie, de physique des matériaux et de cosmochimie (Tour 23 - Barre 22-23 - 4e étage - BC 115 - 4 place Jussieu - 75252 Paris - France)
- Institut de recherche pour le développement [IRD] : UR206 (France)
- CNRS - Centre National de la Recherche Scientifique : UMR7590 (France)
- MNHN - Muséum national d'Histoire naturelle (57, rue Cuvier - 75231 Paris Cedex 05 - France)
- UPMC - Université Pierre et Marie Curie - Paris 6 : UM120 (4 place Jussieu - 75005 Paris - France)
22
Department of Advanced Materials Science, University of Tokyo, Kashiwa, Chiba 277-8561, Japan. (Japan)
23
Department of Physical and Organic Chemistry, Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (Slovenia)
24
OAPD - INAF - Osservatorio Astronomico di Padova (Vicolo dell'Osservatorio, 5, 35122 Padova - Italy)
- INAF - Istituto Nazionale di Astrofisica (Viale del Parco Mellini 84, 00136 Roma - Italy)
25
Dipartimento di Fisica [Roma] (Via della Ricerca Scientifica 1, 00133 Roma - Italy)
- Università degli Studi di Roma Tor Vergata [Roma] (Via Orazio Raimondo,18 - 00173 Roma - Italy)
26
Department of Chemistry, University of British Columbia Okanagan (Canada)
- Columbia University [New York] (Columbia University in the City of New York 2960 Broadway New York, NY 10027-6902 - United States)
27
Department of Materials, Oxford (United Kingdom)
- Department of Materials (Parks Road Oxford OX1 3PH United Kingdom - United Kingdom)
- University of Oxford [Oxford] (Wellington Square, Oxford OX1 2JD - United Kingdom)
28
UL - Université de Lorraine (34 cours Léopold - CS 25233 - 54052 Nancy cedex - France)
29
Orionis Biosciences (Newton, MA 02466, United States of America - United States)
30
Department of Materials, University of Oxford; (United Kingdom)
- Department of Materials (Parks Road Oxford OX1 3PH United Kingdom - United Kingdom)
- University of Oxford [Oxford] (Wellington Square, Oxford OX1 2JD - United Kingdom)
31
Institut für Chemie [Zürich] (Winterthurerstrasse 190, CH 8057 Zürich - Switzerland)
- UZH - Universität Zürich [Zürich] (Universität Zürich Rämistrasse 71 CH-8006 Zürich - Switzerland)
32
GMT - Groupe Modélisation et Théorie (France)
- IRAMIS - Institut Rayonnement Matière de Saclay (91191 Gif-sur-Yvette, France - France)
- CEA - Commissariat à l'énergie atomique et aux énergies alternatives : DRF/IRAMIS (Centre de Saclay Centre de Grenoble Centre de Cadarache etc - France)
- Université Paris-Saclay (Espace Technologique, Bat. Discovery - RD 128 - 2e ét., 91190 Saint-Aubin - France)
- SPEC - UMR3680 - Service de physique de l'état condensé (SPEC - UMR3680 CEA-CNRS
(ex-URA 2464),
CEA/Saclay,
Orme des Merisiers,
F-91191 GIF SUR YVETTE CEDEX - France)
- CEA - Commissariat à l'énergie atomique et aux énergies alternatives : DRF/IRAMIS (Centre de Saclay Centre de Grenoble Centre de Cadarache etc - France)
- Université Paris-Saclay (Espace Technologique, Bat. Discovery - RD 128 - 2e ét., 91190 Saint-Aubin - France)
- CNRS - Centre National de la Recherche Scientifique : UMR3680 (France)
33
ÉcolePolytechniqueFédérale de Lausanne (EPFL) (Switzerland)
- School of Architecture, Civil and Environmental (Switzerland)
34
Wake Forest School of Medicine [Winston-Salem] (Medical Center Boulevard Winston-Salem, N.C. 27157 - United States)
- Wake Forest Baptist Medical Center (Winston-Salem - United States)
35
LSI - Laboratoire des Solides Irradiés (Route de Saclay, F-91128 Palaiseau Cedex - France)
- CEA - Commissariat à l'énergie atomique et aux énergies alternatives : DRF/IRAMIS (Centre de Saclay Centre de Grenoble Centre de Cadarache etc - France)
- X - École polytechnique (École polytechnique, 91128 Palaiseau Cedex - France)
- Université Paris-Saclay (Espace Technologique, Bat. Discovery - RD 128 - 2e ét., 91190 Saint-Aubin - France)
- CNRS - Centre National de la Recherche Scientifique : UMR7642 (France)
36
TEMPLE UNIVERSITY - Department of Physics, Temple University, Philadelphia, USA (Department of Physics, Temple University, Philadelphia, PA 19122-6082, USA - United States)
- Temple University [Philadelphia] (Temple University
1801 N. Broad Street
Philadelphia, PA 19122 USA - United States)
- Pennsylvania Commonwealth System of Higher Education (PCSHE) (United States)
- Department of Physics (Temple University - United Kingdom)
- Temple University [Philadelphia] (Temple University
1801 N. Broad Street
Philadelphia, PA 19122 USA - United States)
- Pennsylvania Commonwealth System of Higher Education (PCSHE) (United States)
- Temple University [Philadelphia] (Temple University
1801 N. Broad Street
Philadelphia, PA 19122 USA - United States)
Abstract : 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.
Document type :
Journal articles
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https://hal-cea.archives-ouvertes.fr/cea-01634887
Contributor : Dominique Girard <>
Submitted on : Tuesday, November 14, 2017 - 2:56:31 PM
Last modification on : Friday, March 27, 2020 - 3:22:32 AM
Document(s) archivé(s) le : Thursday, February 15, 2018 - 2:38:02 PM
Contributor : Dominique Girard <>
Submitted on : Tuesday, November 14, 2017 - 2:56:31 PM
Last modification on : Friday, March 27, 2020 - 3:22:32 AM
Document(s) archivé(s) le : Thursday, February 15, 2018 - 2:38:02 PM
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Identifiers
- HAL Id : cea-01634887, version 1
- DOI : 10.1088/1361-648X/aa8f79
Collections
CEA | CNRS | X | ALLINSP | UPMC | DSM-IRAMIS | X-LSI | IRAMIS-SPEC | UNIV-LORRAINE | IRD | IMPMC | UNIV-PARIS-SACLAY | CEA-DRF | CEA-UPSAY | X-DEP-PHYS | IMPACT-N4S | SORBONNE-UNIVERSITE | MNHN | UNIV-PARIS7 | USPC | SU-SCIENCES
Citation
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, IOP Publishing, 2017, 29, pp.465901. ⟨10.1088/1361-648X/aa8f79⟩. ⟨cea-01634887⟩
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