Статья

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

Paolo GiannozziCNR-INFM Democritos National Simulation Center, 34100 Trieste, Italy. Dipartimento di Fisica, Università degli Studi di Udine, via delle Scienze 208, 33100 Udine, ItalyStefano BaroniCNR-INFM Democritos National Simulation Center, 34100 Trieste, ItalyNicola BoniniDepartment of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USAMatteo CalandraInstitut de Minéralogie et de Physique des Milieux Condensés, Université Pierre et Marie Curie, CNRS, IPGP, 140 rue de Lourmel, 75015 Paris, FranceRoberto CarDepartment of Chemistry, Princeton University, Princeton, NJ 08544, USACarlo CavazzoniCINECA National Supercomputing Center, Casalecchio di Reno, 40033 Bologna, ItalyDavide CeresoliDepartment of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USAG. ChiarottiSPIN s.r.l., via del Follatoio 12, 34148 Trieste, ItalyMatteo CococcioniDepartment of Chemical Engineering and Materials Science, University of Minnesota, 151 Amundson Hall, 421 Washington Avenue SE, Minneapolis, MN 55455, USAIsmaïla DaboUniversité Paris-Est, CERMICS, Projet Micmac ENPC-INRIA, 6-8 avenue Blaise Pascal, 77455 Marne-la-Vallée Cedex 2, FranceAndrea Dal CorsoCNR-INFM Democritos National Simulation Center, 34100 Trieste, ItalyStefano de GironcoliCNR-INFM Democritos National Simulation Center, 34100 Trieste, ItalyStefano FabrisCNR-INFM Democritos National Simulation Center, 34100 Trieste, ItalyGuido FratesiDipartimento di Scienza dei Materiali, Università degli Studi di Milano-Bicocca, via Cozzi 53, 20125 Milano, ItalyRalph GebauerCNR-INFM Democritos National Simulation Center, 34100 Trieste, ItalyU. GerstmannTheoretische Physik, Universität Paderborn, D-33098 Paderborn, GermanyChristos GougoussisInstitut de Minéralogie et de Physique des Milieux Condensés, Université Pierre et Marie Curie, CNRS, IPGP, 140 rue de Lourmel, 75015 Paris, FranceAnton KokaljCNR-INFM Democritos National Simulation Center, 34100 Trieste, ItalyMichele LazzeriInstitut de Minéralogie et de Physique des Milieux Condensés, Université Pierre et Marie Curie, CNRS, IPGP, 140 rue de Lourmel, 75015 Paris, FranceLayla Martin‐SamosCNR-INFM Democritos National Simulation Center, 34100 Trieste, ItalyNicola MarzariDepartment of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USAFrancesco MauriInstitut de Minéralogie et de Physique des Milieux Condensés, Université Pierre et Marie Curie, CNRS, IPGP, 140 rue de Lourmel, 75015 Paris, FranceRiccardo MazzarelloComputational Science, Department of Chemistry and Applied Biosciences, ETH Zurich, USI Campus, via Giuseppe Buffi 13, CH-6900 Lugano, SwitzerlandStefano PaoliniSISSA—Scuola Internazionale Superiore di Studi Avanzati, via Beirut 2-4, 34151 Trieste Grignano, ItalyAlfredo PasquarelloEcole Polytechnique Fédérale de Lausanne (EPFL), Institute of Theoretical Physics, CH-1015 Lausanne, SwitzerlandLorenzo PaulattoCNR-INFM Democritos National Simulation Center, 34100 Trieste, ItalyCarlo SbracciaCNR-INFM Democritos National Simulation Center, 34100 Trieste, ItalySandro ScandoloCNR-INFM Democritos National Simulation Center, 34100 Trieste, ItalyGabriele SclauzeroCNR-INFM Democritos National Simulation Center, 34100 Trieste, ItalyAri P. SeitsonenInstitut de Minéralogie et de Physique des Milieux Condensés, Université Pierre et Marie Curie, CNRS, IPGP, 140 rue de Lourmel, 75015 Paris, FranceAlexander SmogunovThe Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, 34151 Trieste Grignano, ItalyPaolo UmariCNR-INFM Democritos National Simulation Center, 34100 Trieste, ItalyRenata M. WentzcovitchDepartment of Chemical Engineering and Materials Science, University of Minnesota, 151 Amundson Hall, 421 Washington Avenue SE, Minneapolis, MN 55455, USA

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Аннотация

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). The acronym 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 interoperable 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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Идентификаторы

DOI: 10.1088/0953-8984/21/39/395502

Цитирования и источники

Цитирований: 24Использованных источников: 0

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