Q<scp>uantum</scp> ESPRESSO toward the exascale

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 toward exascale computing.

Affiliated Institutions

• Cambridge Quantum Computing (United Kingdom) GB
• Istituto Officina dei Materiali IT
• University of Udine IT
• Scuola Internazionale Superiore di Studi Avanzati IT
• École Polytechnique Fédérale de Lausanne CH
• University of Parma IT
• Istituto Nanoscienze IT
• Cineca IT
• Princeton University US

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