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Advanced capabilities for materials modelling with QUANTUM ESPRESSO

Résumé

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.

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Concepts associés (23)
Open source
Open source is source code that is made freely available for possible modification and redistribution. Products include permission to use the source code, design documents, or content of the product. The open-source model is a decentralized software development model that encourages open collaboration. A main principle of open-source software development is peer production, with products such as source code, blueprints, and documentation freely available to the public.
Open-source software development
Open-source software development (OSSD) is the process by which open-source software, or similar software whose source code is publicly available, is developed by an open-source software project. These are software products available with its source code under an open-source license to study, change, and improve its design. Examples of some popular open-source software products are Mozilla Firefox, Google Chromium, Android, LibreOffice and the VLC media player. In 1997, Eric S. Raymond wrote The Cathedral and the Bazaar.
Matériel libre
vignette|Zynthian, un projet de synthétiseur musical libre Le matériel libre, matériel ouvert ou matériel open source désigne, par analogie avec le logiciel libre et le logiciel open source, les technologies des matériels et produits physiques développés selon les principes des ressources libres de droits ou sous licence libre. . Chris Anderson, rédacteur en chef de Wired et auteur de la longue traîne, affirme que et évoque la voiture libre Rally Fighter, une des premières voitures de course open source (ses spécifications sont « libres »), développée de façon communautaire, par production participative.
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