Advanced capabilities for materials modelling with Quantum ESPRESSO

Abstract

Abstract Q uantum 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. Q uantum 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.

Affiliated Institutions

• Paderborn University DE
• Université Paris Cité FR
• University of Milan IT
• The Abdus Salam International Centre for Theoretical Physics (ICTP) IT
• Vietnam Academy of Science and Technology VN
• Temple University US
• University of North Texas US
• University of Udine IT
• Scuola Internazionale Superiore di Studi Avanzati IT
• University of Zurich CH
• Sorbonne Université FR
• University of Padua IT
• Laboratoire de Cristallographie, Résonance Magnétique et Modélisations FR
• Inria Saclay - Île de France FR
• Cineca IT
• Structure et Instabilité des Génomes FR
• Institute of Molecular Science and Technologies IT
• National Research Council IT
• École Polytechnique FR
• Jožef Stefan Institute SI
• University of British Columbia CA
• University of Oxford GB
• École Polytechnique Fédérale de Lausanne CH
• Institut Rayonnement-Matière de Saclay FR
• Wake Forest University US
• Istituto Nanoscienze IT
• Kavli Institute for the Physics and Mathematics of the Universe JP
• CEA Paris-Saclay FR
• Centre National de la Recherche Scientifique FR
• Istituto Officina dei Materiali IT
• University of Lincoln GB
• Direction des énergies FR
• Université de Lorraine FR
• Institut de Chimie FR
• Okanagan University College CA
• Istituto Nazionale di Fisica Nucleare, Sezione di Milano IT
• Délégation Paris 5 FR
• Institut de Recherche pour le Développement FR
• Princeton University US
• Sapienza University of Rome IT
• Institut de minéralogie, de physique des matériaux et de cosmochimie FR
• Cornell University US
• Sols, Solides, Structures, Risques FR
• Université Paris-Saclay FR
• École Normale Supérieure - PSL FR
• Commissariat à l'Énergie Atomique et aux Énergies Alternatives FR

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