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arXiv · 2104.10502

Quantum ESPRESSO toward the exascale

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
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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 towards exascale computing.

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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. 2021-04-21. Quantum ESPRESSO toward the exascale. https://doi.org/10.1063/5.0005082

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