Quantum ESPRESSO toward the exascale

被引：1188

作者：

Giannozzi, Paolo ^{[1
,2
,3
,4
]}

Baseggio, Oscar ^{[2
,5
]}

Bonfa, Pietro ^{[2
,6
,7
]}

Brunato, Davide ^{[2
,5
]}

Car, Roberto ^{[8
]}

Carnimeo, Ivan ^{[2
,5
]}

Cavazzoni, Carlo ^{[2
,4
,9
]}

de Gironcoli, Stefano ^{[2
,3
,5
]}

Delugas, Pietro ^{[2
,4
,5
]}

Ruffino, Fabrizio Ferrari ^{[2
,3
]}

Ferretti, Andrea ^{[2
,7
]}

Marzari, Nicola ^{[4
,10
,11
]}

Timrov, Iurii ^{[10
,11
]}

Urru, Andrea ^{[2
,5
]}

Baroni, Stefano ^{[2
,3
,4
,5
]}

机构：

[1] Univ Udine, Dipartimento Sci Matemat Informat & Fis, Via Sci 206, I-33100 Udine, Italy

[2] European Union, Brussels, Belgium

[3] SISSA, Ist Officina Mat, CNR IOM, I-34136 Trieste, Italy

[4] QUANTUM ESPRESSO Fdn, Cambridge Rd Ind Estate, Cambridge CB24 6AZ, England

[5] SISSA Scuola Int Super Stud & Avanzati, Via Bonomea 265, I-34136 Trieste, Italy

[6] Univ Parma, Dipartimento Sci Matemat Fis & Informat, Parco Area Sci 7-A, I-43124 Parma, Italy

[7] CNR Ist Nanosci, Ctr S3, Via Campi 213-A, I-141125 Modena, Italy

[8] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA

[9] CINECA, Via Magnanelli 6-3, I-40033 Bologna, Italy

[10] Ecole Polytech Fed Lausanne EPFL, Theory & Simulat Mat THEOS, CH-1015 Lausanne, Switzerland

[11] Ecole Polytech Fed Lausanne EPFL, Natl Ctr Computat Design & Discovery Novel Mat MA, CH-1015 Lausanne, Switzerland

来源：

JOURNAL OF CHEMICAL PHYSICS | 2020年 / 152卷 / 15期

基金：

瑞士国家科学基金会;

关键词：

PHONON DISPERSIONS; LATTICE-DYNAMICS; PSEUDOPOTENTIALS; TURBOTDDFT; DATABASE; PROGRAM;

D O I：

10.1063/5.0005082

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：11

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