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      Is Open Access

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

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          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.

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          Most cited references49

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          Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

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            Theory of the scanning tunneling microscope

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              Thermal Properties of the Inhomogeneous Electron Gas

              N. Mermin (1965)
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                Author and article information

                Journal
                14 June 2009
                2009-07-26
                Article
                10.1088/0953-8984/21/39/395502
                0906.2569
                54c9bc7c-8ca6-40b4-b495-72704782ea7c

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

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

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