Quantum ESPRESSO at the exascale

Paolo Giannozzi1,2,3*, Oscar Baseggio4, Pietro Bonfà5,6, Davide Brunato4, Roberto Car7, Ivan Carnimeo4, Carlo Cavazzoni3,8, Stefano de Gironcoli2,4, Pietro Delugas3,4, Fabrizio Ferrari Ruffino2, Andrea Ferretti6, Nicola Marzari3,9, Iurii Timrov9, Andrea Urru4, Stefano Baroni2,3,4

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

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

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

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

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

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

7 Department of Chemistry, Princeton University, Princeton, NJ 08544, USA

8 CINECA - 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, CH-1015 Lausanne, Switzerland

* Corresponding authors emails:
DOI10.24435/materialscloud:2020.0021/v1 [version v1]

Publication date: Feb 17, 2020

How to cite this record

Paolo Giannozzi, Oscar Baseggio, Pietro Bonfà, Davide Brunato, Roberto Car, Ivan Carnimeo, Carlo Cavazzoni, Stefano de Gironcoli, Pietro Delugas, Fabrizio Ferrari Ruffino, Andrea Ferretti, Nicola Marzari, Iurii Timrov, Andrea Urru, Stefano Baroni, Quantum ESPRESSO at the exascale, Materials Cloud Archive 2020.0021/v1 (2020), doi: 10.24435/materialscloud:2020.0021/v1.


Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudo-potentials, 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 towards exascale computing.

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File name Size Description
1.5 KiB The README.txt file describes the content of the compressed file "benchmarks.tar.gz"
16.4 MiB Collection of input and output files used to produce the benchmarks discussed in the paper.


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.

External references

Journal reference
P. Giannozzi, O. Baseggio, P. Bonfà, D. Brunato, R. Car, I. Carnimeo, C. Cavazzoni, S. de Gironcoli, P. Delugas, F. Ferrari Ruffino, A. Ferretti, N. Marzari, I. Timrov, A. Urru, S. Baroni (under review)


MaX SNSF NCCR MARVEL DFT Density Functional Theory HPC GPU First Principles

Version history:

2020.0021/v1 (version v1) [This version] Feb 17, 2020 DOI10.24435/materialscloud:2020.0021/v1