Blog
About

  • Record: found
  • Abstract: found
  • Article: found
Is Open Access

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

Preprint

Read this article at

Bookmark
      There is no author summary for this article yet. Authors can add summaries to their articles on ScienceOpen to make them more accessible to a non-specialist audience.

      Abstract

      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). Quantum 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 inter-operable 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.

      Related collections

      Most cited references 78

      • Record: found
      • Abstract: not found
      • Article: not found

      From ultrasoft pseudopotentials to the projector augmented-wave method

        Bookmark
        • Record: found
        • Abstract: not found
        • Article: not found

        Projector augmented-wave method

         P. Blöchl (1994)
          Bookmark
          • Record: found
          • Abstract: not found
          • Article: not found

          Special points for Brillouin-zone integrations

            Bookmark

            Author and article information

            Journal
            14 June 2009
            2009-07-26
            0906.2569 10.1088/0953-8984/21/39/395502

            http://arxiv.org/licenses/nonexclusive-distrib/1.0/

            Custom metadata
            J. Phys.: Condens. Matter 21, 395502 (2009)
            36 pages, 5 figures, resubmitted to J.Phys.: Condens. Matter
            cond-mat.mtrl-sci

            Comments

            Comment on this article