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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 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

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

Department of Materials

27 UL - Université de Lorraine

28 Orionis Biosciences

29 Department of Materials, University of Oxford;

Department of Materials

30 Institut für Chemie [Zürich]

31 GMT - Groupe Modélisation et Théorie

SPEC - UMR3680 - Service de physique de l'état condensé, IRAMIS - Institut Rayonnement Matière de Saclay

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 )

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.

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

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Journal articles

Domain :

Physics [physics]

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