Authors
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
Publication date
2020/4/21
Journal
The Journal of chemical physics
Volume
152
Issue
15
Publisher
AIP Publishing
Description
Q uantum 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 Q uantum ESPRESSO onto heterogeneous architectures based on hardware accelerators, which will overcome the energy constraints that are currently hindering the way toward exascale computing.
Total citations
2020202120222023202420177301370341
Scholar articles
P Giannozzi, O Baseggio, P Bonfà, D Brunato, R Car… - The Journal of chemical physics, 2020