Quantum ESPRESSO toward the exascale

Roberto Car, Nicola Marzari, Iurii Timrov
AMER INST PHYSICS, 2020
Journal paper

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.

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Roberto Car, Nicola Marzari, Iurii Timrov
AMER INST PHYSICS, 2020
Journal paper

Abstract

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https://infoscience.epfl.ch/record/277527?ln=en

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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Roberto Car, Matteo Cococcioni, Nicola Marzari, Alfredo Pasquarello, Lorenzo Paulatto, Gabriele Sclauzero

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.

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Advanced capabilities for materials modelling with QUANTUM ESPRESSO

Oliviero Andreussi, Roberto Car, Matteo Cococcioni, Nicola Colonna, Andrea Floris, Giorgia Fugallo, Emine Küçükbenli, Nicola Marzari, Ngoc Linh Nguyen, Lorenzo Paulatto, Riccardo Sabatini, Iurii Timrov

QUANTUM ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. QUANTUM ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

Iop Publishing Ltd2017

Density functional theory

Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (

Hardware acceleration

Hardware acceleration is the use of computer hardware designed to perform specific functions more efficiently when compared to software running on a general-purpose central processing unit (CPU). An

Parallel computing

Parallel computing is a type of computation in which many calculations or processes are carried out simultaneously. Large problems can often be divided into smaller ones, which can then be solved a