Advanced capabilities for materials modelling with Quantum ESPRESSO
Paolo GiannozziDepartment of Mathematics, Computer Science, and Physics, University of Udine, via delle Scienze 206, I-33100 Udine, ItalyO AndreussiInstitute of Computational Sciences, Università della Svizzera Italiana, Lugano, SwitzerlandT BrummeWilhelm-Ostwald-Institute of Physical and Theoretical Chemistry, Leipzig University, Linnéstr. 2, D-04103 Leipzig, GermanyO BunauIMPMC, UMR CNRS 7590, Sorbonne Universités-UPMC University Paris 06, MNHN, IRD, 4 Place Jussieu, F-75005 Paris, FranceM Buongiorno NardelliDepartment of Physics and Department of Chemistry, University of North Texas, Denton, TX, United States of AmericaM CalandraIMPMC, UMR CNRS 7590, Sorbonne Universités-UPMC University Paris 06, MNHN, IRD, 4 Place Jussieu, F-75005 Paris, FranceR CarDepartment of Chemistry, Princeton University, Princeton, NJ 08544, United States of AmericaC CavazzoniCINECA-Via Magnanelli 6/3, I-40033 Casalecchio di Reno, Bologna, ItalyD CeresoliInstitute of Molecular Science and Technologies (ISTM), National Research Council (CNR), I-20133 Milano, ItalyM CococcioniTheory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, SwitzerlandN ColonnaTheory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, SwitzerlandI CarnimeoDepartment of Mathematics, Computer Science, and Physics, University of Udine, via delle Scienze 206, I-33100 Udine, ItalyA Dal CorsoCNR-IOM DEMOCRITOS, Istituto Officina dei Materiali, Consiglio Nazionale delle Ricerche, ItalyS de GironcoliCNR-IOM DEMOCRITOS, Istituto Officina dei Materiali, Consiglio Nazionale delle Ricerche, ItalyP DelugasSISSA-Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, I-34136 Trieste, ItalyR A DiStasioDepartment of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, United States of AmericaA FerrettiCNR Istituto Nanoscienze, I-42125 Modena, ItalyA FlorisSchool of Mathematics and Physics, College of Science, University of Lincoln, United KingdomGuido FratesiDipartimento di Fisica, Università degli Studi di Milano, via Celoria 16, I-20133 Milano, ItalyG FugalloETSF, Laboratoire des Solides Irradiés, Ecole Polytechnique, F-91128 Palaiseau cedex, FranceR GebauerThe Abdus Salam International Centre for Theoretical Physics (ICTP), Strada Costiera 11, I-34151 Trieste, ItalyU GerstmannDepartment Physik, Universität Paderborn, D-33098 Paderborn, GermanyF GiustinoDepartment of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United KingdomT GorniIMPMC, UMR CNRS 7590, Sorbonne Universités-UPMC University Paris 06, MNHN, IRD, 4 Place Jussieu, F-75005 Paris, FranceJ JiaDepartment of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, United States of AmericaM KawamuraThe Institute for Solid State Physics, Kashiwa, JapanH-Y KoDepartment of Chemistry, Princeton University, Princeton, NJ 08544, United States of AmericaA KokaljDepartment of Physical and Organic Chemistry, Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, SloveniaE KüçükbenliSISSA-Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, I-34136 Trieste, ItalyM LazzeriIMPMC, UMR CNRS 7590, Sorbonne Universités-UPMC University Paris 06, MNHN, IRD, 4 Place Jussieu, F-75005 Paris, FranceM MarsiliDipartimento di Fisica e Astronomia, Università di Padova, via Marzolo 8, I-35131 Padova, ItalyN MarzariTheory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, SwitzerlandF MauriDipartimento di Fisica, Università di Roma La Sapienza, Piazzale Aldo Moro 5, I-00185 Roma, ItalyN L NguyenTheory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, SwitzerlandH-V NguyenInstitute of Physics, Vietnam Academy of Science and Technology, 10 Dao Tan, Hanoi, VietnamA Otero-de-la-RozaDepartment of Chemistry, University of British Columbia, Okanagan, Kelowna BC V1V 1V7, CanadaL PaulattoIMPMC, UMR CNRS 7590, Sorbonne Universités-UPMC University Paris 06, MNHN, IRD, 4 Place Jussieu, F-75005 Paris, FranceS PoncéDepartment of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United KingdomD RoccaCNRS, CRM2, UMR 7036, F-54506 Vandoeuvre-lès-Nancy, FranceR SabatiniB SantraDepartment of Chemistry, Princeton University, Princeton, NJ 08544, United States of AmericaM SchlipfDepartment of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United KingdomA P SeitsonenDépartement de Chimie, École Normale Supérieure, F-75005 Paris, FranceA SmogunovSPEC, CEA, CNRS, Université Paris-Saclay, F-91191 Gif-Sur-Yvette, FranceI TimrovTheory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, SwitzerlandT ThonhauserDepartment of Physics, Wake Forest University, Winston-Salem, NC 27109, United States of AmericaP UmariCNR-IOM DEMOCRITOS, Istituto Officina dei Materiali, Consiglio Nazionale delle Ricerche, ItalyN VastInstitut Rayonnement-Matière de SaclayX WuDepartment of Physics, Temple University, Philadelphia, PA 19122-1801, United States of AmericaStefano BaroniSISSA-Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, I-34136 Trieste, Italy
2017en
ABI
Аннотация
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 improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.
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