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Journal articles
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
*
Corresponding author
14
Centro S3
31
GMT - Groupe Modélisation et Théorie
SPEC - UMR3680 - Service de physique de l'état condensé, IRAMIS - Institut Rayonnement Matière de Saclay
X Wu 35
Author
H.-V. Nguyen 36
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)
- 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)
- Institut de recherche pour le développement [IRD] : UR206 (France)
- CNRS - Centre National de la Recherche Scientifique : UMR7590 (France)
7
PEI - Princeton Environmental Institute [Princeton University] (Princeton Environmental Institute, Princeton University NJ 08544, USA - 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 [New York] ( 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
Department of Advanced Materials Science, University of Tokyo, Kashiwa, Chiba 277-8561, Japan. (Japan)
22
Department of Physical and Organic Chemistry, Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (Slovenia)
23
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)
24
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)
25
UBC Chemistry - Department of Chemistry [Okanagan] (Irving K. Barber Faculty of Science, University of British Columbia, Okanagan, Kelowna BC V1V 1V7, Canada - Canada)
- UBC - University of British Columbia (Vancouver Campus, , 2329 West Mall, Vancouver, BC, V6T 1Z4 / Okanagan Campus, 3333 University Way, Kelowna, BC, V1V 1V7 - Canada)
26
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)
27
UL - Université de Lorraine (34 cours Léopold - CS 25233 - 54052 Nancy cedex - France)
28
Orionis Biosciences (Newton, MA 02466, United States of America - United States)
29
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)
30
Institut für Chemie [Zürich] (Winterthurerstrasse 190, CH 8057 Zürich - Switzerland)
- UZH - Universität Zürich [Zürich] (Universität Zürich Rämistrasse 71 CH-8006 Zürich - Switzerland)
31
GMT - Groupe Modélisation et Théorie (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)
- 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)
32
ÉcolePolytechniqueFédérale de Lausanne (EPFL) (Switzerland)
- School of Architecture, Civil and Environmental (Switzerland)
33
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)
34
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)
- CNRS - Centre National de la Recherche Scientifique : UMR7642 (France)
- X - École polytechnique (École polytechnique, 91128 Palaiseau Cedex - France)
35
TEMPLE UNIVERSITY - Department of Physics, Temple University, Philadelphia, USA (Department of Physics, Temple University, Philadelphia, PA 19122-6082, USA - 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)
- Temple University [Philadelphia] (Temple University
1801 N. Broad Street
Philadelphia, PA 19122 USA - United States)
- Pennsylvania Commonwealth System of Higher Education (PCSHE) (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.
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https://hal-cea.archives-ouvertes.fr/cea-01634887
Contributor : Dominique Girard Connect in order to contact the contributor
Submitted on : Tuesday, November 14, 2017 - 2:56:31 PM
Last modification on : Thursday, July 1, 2021 - 4:41:39 PM
Long-term archiving on: : Thursday, February 15, 2018 - 2:38:02 PM
Contributor : Dominique Girard Connect in order to contact the contributor
Submitted on : Tuesday, November 14, 2017 - 2:56:31 PM
Last modification on : Thursday, July 1, 2021 - 4:41:39 PM
Long-term archiving on: : Thursday, February 15, 2018 - 2:38:02 PM
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- HAL Id : cea-01634887, version 1
- DOI : 10.1088/1361-648X/aa8f79
Collections
CEA | CNRS | X | ALLINSP | UPMC | X-LSI | IRAMIS-SPEC | UNIV-LORRAINE | IRD | IMPMC | CEA-UPSAY | X-DEP-PHYS | IMPACT-N4S | SORBONNE-UNIVERSITE | MNHN | UNIV-PARIS7 | USPC | SU-SCIENCES | UNIV-PARIS | SU-TI | IRAMIS | GS-ENGINEERING | INSTITUT-SCIENCES-LUMIERE
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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