Advanced capabilities for materials modelling with Quantum ESPRESSO

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…

• UD
  U.S. Department of Defense

  Award: N00014-11-1-0136
• LT
  Leverhulme Trust

  Award: RL-2012-001
• SN
  Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
• OO
  Office of Science

  Award: DE-AC02-06CH11357
• DO
  Division of Materials Research

  Award: DMR-1120296
• HR
  H2020 Research Infrastructures

  Award: 676531