Quantum ESPRESSO toward the exascale

TL;DR

This paper discusses efforts to adapt Quantum ESPRESSO, a quantum-mechanical materials modeling software, for heterogeneous hardware accelerators to enable exascale computing and overcome energy limitations.

Contribution

It presents the motivation and ongoing development to port Quantum ESPRESSO onto heterogeneous architectures with hardware accelerators.

Findings

Improved performance on heterogeneous architectures

Enhanced energy efficiency for large-scale simulations

Progress towards exascale computing capabilities

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.