Journal of Chemical Physics

, volume 152 , issue 15 , pages 154105

QuantumESPRESSO toward the exascale

P. Giannozzi ^{1, 2, 3}

Oscar Baseggio ⁴

Pietro Bonfà ^{5, 6}

Davide Brunato ⁴

R. Car ⁷

Ivan Carnimeo ⁴

C. Cavazzoni ^{3, 8}

Stefano de Gironcoli ^{2, 4}

Pietro Delugas ^{3, 4}

F. Ferrari Ruffino ²

Andrea Ferretti ⁶

Nicola Marzari ^{3, 9}

Iurii Timrov ⁹

Andrea Urru ⁴

Stefano Baroni ^{2, 3, 4}

Hide authors affiliations Show authors affiliations: 9 affiliations

Dipartimento di Scienze Matematiche, Informatiche e Fisiche, Università di Udine 1 , via delle Scienze 206, I-33100 Udine, Italy, European Union |

CNR-IOM, Istituto dell’Officina dei Materiali, SISSA 2 , I-34136 Trieste, Italy, European Union

Istituto Officina dei Materiali

International School for Advanced Studies

Quantum ESPRESSO Foundation 3 , Cambridge Road Ind Estate, Milton, Cambridge CB24 6AZ, United Kingdom |

⁴

SISSA – Scuola Internazionale Superiore di Studi Avanzati 4 , via Bonomea 265, I-34136 Trieste, Italy, European Union |

⁵

Dipartimento di Scienze Matematiche, Fisiche e Informatiche, Università di Parma 5 , Parco Area delle Scienze 7/A, I-43124 Parma, Italy, European Union |

⁶

Centro S3, CNR-Istituto Nanoscienze 6 , via Campi 213/A, I-41125 Modena, Italy, European Union |

⁷

Department of Chemistry, Princeton University 7 , Princeton, New Jersey 08544, USA |

⁸

CINECA 8 , Via Magnanelli 6/3, I 40033 Casalecchio di Reno, Bologna, Italy, European Union |

⁹

Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL) 9 , CH-1015 Lausanne, Switzerland |

Publication type: Journal Article

Publication date: 2020-04-17

AIP Publishing

Journal of Chemical Physics

scimago Q1

wos Q2

SJR: 0.819

CiteScore: 5.3

Impact factor: 3.1

ISSN: 00219606, 10897690

DOI: 10.1063/5.0005082

Copy DOI

PubMed ID: 32321275

Physical and Theoretical Chemistry

General Physics and Astronomy

Abstract

Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves, and renowned for its performance on a wide range of hardware architectures, from laptops to massively parallel computers, as well as for the breadth of its applications. In this paper, we present a motivation and brief review of the ongoing effort to port Quantum ESPRESSO onto heterogeneous architectures based on hardware accelerators, which will overcome the energy constraints that are currently hindering the way toward exascale computing.

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Giannozzi P. et al. QuantumESPRESSO toward the exascale // Journal of Chemical Physics. 2020. Vol. 152. No. 15. p. 154105.

GOST all authors (up to 50) Copy

Giannozzi P., Baseggio O., Bonfà P., Brunato D., Car R., Carnimeo I., Cavazzoni C., de Gironcoli S., Delugas P., Ruffino F. F., Ferretti A., Marzari N., Timrov I., Urru A., Baroni S. QuantumESPRESSO toward the exascale // Journal of Chemical Physics. 2020. Vol. 152. No. 15. p. 154105.

RIS |

Cite this

RIS Copy

TY - JOUR

DO - 10.1063/5.0005082

UR - https://doi.org/10.1063/5.0005082

TI - QuantumESPRESSO toward the exascale

T2 - Journal of Chemical Physics

AU - Giannozzi, P.

AU - Baseggio, Oscar

AU - Bonfà, Pietro

AU - Brunato, Davide

AU - Car, R.

AU - Carnimeo, Ivan

AU - Cavazzoni, C.

AU - de Gironcoli, Stefano

AU - Delugas, Pietro

AU - Ruffino, F. Ferrari

AU - Ferretti, Andrea

AU - Marzari, Nicola

AU - Timrov, Iurii

AU - Urru, Andrea

AU - Baroni, Stefano

PY - 2020

DA - 2020/04/17

PB - AIP Publishing

SP - 154105

IS - 15

VL - 152

PMID - 32321275

SN - 0021-9606

SN - 1089-7690

ER -

BibTex |

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BibTex (up to 50 authors) Copy

@article{2020_Giannozzi,

author = {P. Giannozzi and Oscar Baseggio and Pietro Bonfà and Davide Brunato and R. Car and Ivan Carnimeo and C. Cavazzoni and Stefano de Gironcoli and Pietro Delugas and F. Ferrari Ruffino and Andrea Ferretti and Nicola Marzari and Iurii Timrov and Andrea Urru and Stefano Baroni},

title = {QuantumESPRESSO toward the exascale},

journal = {Journal of Chemical Physics},

year = {2020},

volume = {152},

publisher = {AIP Publishing},

month = {apr},

url = {https://doi.org/10.1063/5.0005082},

number = {15},

pages = {154105},

doi = {10.1063/5.0005082}

}

MLA

Cite this

MLA Copy

Giannozzi, P., et al. “QuantumESPRESSO toward the exascale.” Journal of Chemical Physics, vol. 152, no. 15, Apr. 2020, p. 154105. https://doi.org/10.1063/5.0005082.

Publisher

AIP Publishing

Journal

Journal of Chemical Physics

scimago Q1

wos Q2

SJR

0.819

CiteScore

5.3

Impact factor

3.1

ISSN

00219606 (Print)

10897690 (Electronic)

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