articleJournal of Physics Condensed MatterSep 27, 2017BRONZE OA

Advanced capabilities for materials modelling with Quantum ESPRESSO

PGP GiannozziOAO AndreussiTBT BrummeOBO BunauMBM Buongiorno Nardelli

University of Udine · École Polytechnique Fédérale de Lausanne · +40 more institutions

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Abstract

Quantum EXPRESSO 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 EXPRESSO 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…

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Authors

50
  • PG
    P GiannozziCorresponding

    University of Udine

  • OA
    O Andreussi

    École Polytechnique Fédérale de Lausanne, Università della Svizzera italiana

  • TB
    T Brumme

    Leipzig University

  • OB
    O Bunau

    Centre National de la Recherche Scientifique, Université Paris Cité, Sorbonne Université, Institut de minéralogie, de physique des matériaux et de cosmochimie, Institut de Recherche pour le Développement

  • MB
    M Buongiorno Nardelli

    University of North Texas

Topics & keywords

Topics
Keywords
  • Suite
  • Interoperability
  • Quantum
  • Quantum computer
  • Variety (cybernetics)
  • Pseudopotential
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