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 towards exascale computing.
@article{arxiv.2104.10502,
title = {Quantum ESPRESSO toward the exascale},
author = {Paolo Giannozzi and Oscar Baseggio and Pietro Bonfà and Davide Brunato and Roberto Car and Ivan Carnimeo and Carlo Cavazzoni and Stefano de Gironcoli and Pietro Delugas and Fabrizio Ferrari Ruffino and Andrea Ferretti and Nicola Marzari and Iurii Timrov and Andrea Urru and Stefano Baroni},
journal= {arXiv preprint arXiv:2104.10502},
year = {2021}
}