Advanced capabilities for materials modelling with Quantum ESPRESSO
| Autor: | Martin Schlipf, Mitsuaki Kawamura, Emine Kucukbenli, M. Marsili, Matteo Cococcioni, Matteo Calandra, Xifan Wu, Huy-Viet Nguyen, Feliciano Giustino, Oliviero Andreussi, Guido Fratesi, Iurii Timrov, Paolo Giannozzi, Alexander Smogunov, Carlo Cavazzoni, Thomas Brumme, Tommaso Gorni, Nicola Marzari, Lorenzo Paulatto, Roberto Car, Giorgia Fugallo, Junteng Jia, Dario Rocca, Ngoc Linh Nguyen, Nicola Colonna, A. Dal Corso, Ivan Carnimeo, Anton Kokalj, Stefano Baroni, Alberto Otero-de-la-Roza, Uwe Gerstmann, Ari P. Seitsonen, Timo Thonhauser, M. Buongiorno Nardelli, Ralph Gebauer, Riccardo Sabatini, Samuel Poncé, Pietro Delugas, Oana Bunau, Francesco Mauri, Hsin-Yu Ko, Michele Lazzeri, Nathalie Vast, Andrea Ferretti, Robert A. DiStasio, Biswajit Santra, S. de Gironcoli, Paolo Umari, Andrea Floris, Davide Ceresoli |
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| Přispěvatelé: | Università degli Studi di Udine - University of Udine [Italie], Ecole Polytechnique Fédérale de Lausanne (EPFL), Universität Leipzig [Leipzig], Institut de minéralogie et de physique des milieux condensés (IMPMC), Université Pierre et Marie Curie - Paris 6 (UPMC)-IPG PARIS-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS), University of North Texas (UNT), Institut de minéralogie, de physique des matériaux et de cosmochimie (IMPMC), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de recherche pour le développement [IRD] : UR206-Muséum national d'Histoire naturelle (MNHN)-Centre National de la Recherche Scientifique (CNRS), Princeton Environmental Institute [Princeton University] (PEI), Princeton University, CINECA [Bologna], CNR, ISTM, Ist Sci & Tecnol Mol, I-20133 Milan, Italy, SISSA MathLab [Trieste], CNR-IOM DEMOCRITOS, Scuola Internazionale Superiore di Studi Avanzati / International School for Advanced Studies (SISSA / ISAS), Cornell University [New York], Centro S3, Istituto Nanoscienze [Modena] (CNR NANO), Computational Physics Group, School of Mathematics and Physics, University of Lincoln, ., Computational Physics Group, School of Mathematics and Physics, University of Lincoln, Dipartimento di Fisica (Milano), Università degli Studi di Milano [Milano] (UNIMI), ETSF, Palaiseau, France, affiliation inconnue, Abdus Salam International Centre for Theoretical Physics [Trieste] (ICTP), University of Paderborn, Department of Materials, University of Oxford [Oxford], Department of Advanced Materials Science, University of Tokyo, Kashiwa, Chiba 277-8561, Japan., Department of Physical and Organic Chemistry, Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia, INAF - Osservatorio Astronomico di Padova (OAPD), Istituto Nazionale di Astrofisica (INAF), Dipartimento di Fisica [Roma], Università degli Studi di Roma Tor Vergata [Roma], Department of Chemistry [Okanagan] (UBC Chemistry), University of British Columbia (UBC), Department of Materials, Oxford, University of Oxford [Oxford]-University of Oxford [Oxford], Université de Lorraine (UL), Orionis Biosciences, Department of Materials, University of Oxford, Institut für Chemie [Zürich], Universität Zürich [Zürich] = University of Zurich (UZH), Groupe Modélisation et Théorie (GMT), Institut Rayonnement Matière de Saclay (IRAMIS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Service de physique de l'état condensé (SPEC - UMR3680), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), ÉcolePolytechniqueFédérale de Lausanne (EPFL), School of Architecture, Civil and Environmental, Wake Forest School of Medicine [Winston-Salem], Wake Forest Baptist Medical Center, Laboratoire des Solides Irradiés (LSI), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-École polytechnique (X), Department of Physics, Temple University, Philadelphia, USA (TEMPLE UNIVERSITY), Department of Physics, Temple University [Philadelphia], Pennsylvania Commonwealth System of Higher Education (PCSHE)-Pennsylvania Commonwealth System of Higher Education (PCSHE)-Temple University [Philadelphia], Pennsylvania Commonwealth System of Higher Education (PCSHE)-Pennsylvania Commonwealth System of Higher Education (PCSHE), Institute of Geophysics (Vietnamese Academy of Science and Technology ), European Project: 676598,H2020,H2020-EINFRA-2015-1,MaX(2015), European Project: 676531,H2020,H2020-EINFRA-2015-1,E-CAM(2015), Universität Leipzig, Université Pierre et Marie Curie - Paris 6 (UPMC)-Université Paris Diderot - Paris 7 (UPD7)-Institut de Physique du Globe de Paris (IPG Paris)-Centre National de la Recherche Scientifique (CNRS), Muséum national d'Histoire naturelle (MNHN)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de recherche pour le développement [IRD] : UR206-Centre National de la Recherche Scientifique (CNRS), Università degli Studi di Milano = University of Milan (UNIMI), University of Oxford, University of Oxford-University of Oxford, Service de physique de l'état condensé (SPEC - UMR3680), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Institut Rayonnement Matière de Saclay (IRAMIS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-École polytechnique (X)-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2017 |
| Předmět: |
density-functional perturbation theory
density-functional theory frst-principles simulations many-body perturbation theory Materials Science (all) Condensed Matter Physics Interoperability 02 engineering and technology molecular-dynamics simulation DFT 01 natural sciences functional-perturbation theory F321 Solid state Physics F342 Quantum Mechanics Software augmented-wave General Materials Science Density-functional theory first-principles simulations generalized gradient approximation localized wannier functions inhomogeneous electron-gas ab-initio calculation method tight-binding bands greens function atomic environment Quantum [PHYS]Physics [physics] Condensed Matter - Materials Science Suite rst-principles simulations 021001 nanoscience & nanotechnology Variety (cybernetics) Computer engineering Density-Functional Perturbation Theory Density-Functional Theory First-principles simulations Many-body Perturbation Theory F320 Chemical Physics 0210 nano-technology Materials science F300 Physics FOS: Physical sciences Settore FIS/03 - Fisica della Materia 0103 physical sciences F200 Materials Science 010306 general physics business.industry Materials Science (cond-mat.mtrl-sci) Quantum ESPRESSO Modular programming F100 Chemistry F343 Computational Physics Perturbation theory (quantum mechanics) business |
| Zdroj: | Journal of Physics: Condensed Matter Journal of Physics: Condensed Matter, IOP Publishing, 2017, 29, pp.465901. ⟨10.1088/1361-648X/aa8f79⟩ Journal of Physics: Condensed Matter, 2017, 29, pp.465901. ⟨10.1088/1361-648X/aa8f79⟩ Journal of physics. Condensed matter (Online) 29 (2017): 465901-1–465901-30. doi:10.1088/1361-648X/aa8f79 info:cnr-pdr/source/autori:Giannozzi P.; Andreussi O.; Brumme T.; Bunau O.; Buongiorno Nardelli M.; Calandra M.; Car R.; Cavazzoni C.; Ceresoli D.; Cococcioni M.; Colonna N.; Carnimeo I.; Dal Corso A.; De Gironcoli S.; Delugas P.; Distasio R.A.; Ferretti A.; Floris A.; Fratesi G.; Fugallo G.; Gebauer R.; Gerstmann U.; Giustino F.; Gorni T.; Jia J.; Kawamura M.; Ko H.-Y.; Kokalj A.; Kücükbenli E.; Lazzeri M.; Marsili M.; Marzari N.; Mauri F.; Nguyen N.L.; Nguyen, H.-V.; Otero-De-La-Roza A.; Paulatto L.; Poncé S.; Rocca D.; Sabatini R.; Santra B.; Schlipf M.; Seitsonen A.P.; Smogunov A.; Timrov I.; Thonhauser T.; Umari P.; Vast N.; Wu X.a; Baroni, S./titolo:Advanced capabilities for materials modelling with Quantum ESPRESSO/doi:10.1088%2F1361-648X%2Faa8f79/rivista:Journal of physics. Condensed matter (Online)/anno:2017/pagina_da:465901-1/pagina_a:465901-30/intervallo_pagine:465901-1–465901-30/volume:29 |
| ISSN: | 0953-8984 1361-648X 0034-4885 1549-9618 0022-3719 |
| DOI: | 10.1088/1361-648X/aa8f79⟩ |
| Popis: | Quantum ESPRESSO 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 pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO 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 theirs 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. Comment: Psi-k highlight September 2017: psi-k.net/dowlnload/highlights/Highlight_137.pdf; J. Phys.: Condens. Matter, accepted |
| Databáze: | OpenAIRE |
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