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Advanced capabilities for materials modelling with Quantum ESPRESSO.
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; Küçükbenli, 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; Baroni, S.
Afiliação
  • Giannozzi P; Department of Mathematics, Computer Science, and Physics, University of Udine, via delle Scienze 206, I-33100 Udine, Italy.
  • Andreussi O; Institute of Computational Sciences, Università della Svizzera Italiana, Lugano, Switzerland.
  • Brumme T; Theory 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, Switzerland.
  • Bunau O; Wilhelm-Ostwald-Institute of Physical and Theoretical Chemistry, Leipzig University, Linnéstr. 2, D-04103 Leipzig, Germany.
  • Buongiorno Nardelli M; IMPMC, UMR CNRS 7590, Sorbonne Universités-UPMC University Paris 06, MNHN, IRD, 4 Place Jussieu, F-75005 Paris, France.
  • Calandra M; Department of Physics and Department of Chemistry, University of North Texas, Denton, TX, United States of America.
  • Car R; IMPMC, UMR CNRS 7590, Sorbonne Universités-UPMC University Paris 06, MNHN, IRD, 4 Place Jussieu, F-75005 Paris, France.
  • Cavazzoni C; Department of Chemistry, Princeton University, Princeton, NJ 08544, United States of America.
  • Ceresoli D; CINECA-Via Magnanelli 6/3, I-40033 Casalecchio di Reno, Bologna, Italy.
  • Cococcioni M; Institute of Molecular Science and Technologies (ISTM), National Research Council (CNR), I-20133 Milano, Italy.
  • Colonna N; Theory 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, Switzerland.
  • Carnimeo I; Theory 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, Switzerland.
  • Dal Corso A; Department of Mathematics, Computer Science, and Physics, University of Udine, via delle Scienze 206, I-33100 Udine, Italy.
  • de Gironcoli S; SISSA-Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, I-34136 Trieste, Italy.
  • Delugas P; CNR-IOM DEMOCRITOS, Istituto Officina dei Materiali, Consiglio Nazionale delle Ricerche, Italy.
  • DiStasio RA; SISSA-Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, I-34136 Trieste, Italy.
  • Ferretti A; CNR-IOM DEMOCRITOS, Istituto Officina dei Materiali, Consiglio Nazionale delle Ricerche, Italy.
  • Floris A; SISSA-Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, I-34136 Trieste, Italy.
  • Fratesi G; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, United States of America.
  • Fugallo G; CNR Istituto Nanoscienze, I-42125 Modena, Italy.
  • Gebauer R; School of Mathematics and Physics, College of Science, University of Lincoln, United Kingdom.
  • Gerstmann U; Dipartimento di Fisica, Università degli Studi di Milano, via Celoria 16, I-20133 Milano, Italy.
  • Giustino F; ETSF, Laboratoire des Solides Irradiés, Ecole Polytechnique, F-91128 Palaiseau cedex, France.
  • Gorni T; The Abdus Salam International Centre for Theoretical Physics (ICTP), Strada Costiera 11, I-34151 Trieste, Italy.
  • Jia J; Department Physik, Universität Paderborn, D-33098 Paderborn, Germany.
  • Kawamura M; Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom.
  • Ko HY; IMPMC, UMR CNRS 7590, Sorbonne Universités-UPMC University Paris 06, MNHN, IRD, 4 Place Jussieu, F-75005 Paris, France.
  • Kokalj A; SISSA-Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, I-34136 Trieste, Italy.
  • Küçükbenli E; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, United States of America.
  • Lazzeri M; The Institute for Solid State Physics, Kashiwa, Japan.
  • Marsili M; Department of Chemistry, Princeton University, Princeton, NJ 08544, United States of America.
  • Marzari N; Department of Physical and Organic Chemistry, Jozef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia.
  • Mauri F; SISSA-Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, I-34136 Trieste, Italy.
  • Nguyen NL; IMPMC, UMR CNRS 7590, Sorbonne Universités-UPMC University Paris 06, MNHN, IRD, 4 Place Jussieu, F-75005 Paris, France.
  • Nguyen HV; Dipartimento di Fisica e Astronomia, Università di Padova, via Marzolo 8, I-35131 Padova, Italy.
  • Otero-de-la-Roza A; Theory 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, Switzerland.
  • Paulatto L; Dipartimento di Fisica, Università di Roma La Sapienza, Piazzale Aldo Moro 5, I-00185 Roma, Italy.
  • Poncé S; Theory 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, Switzerland.
  • Rocca D; Institute of Physics, Vietnam Academy of Science and Technology, 10 Dao Tan, Hanoi, Vietnam.
  • Sabatini R; Department of Chemistry, University of British Columbia, Okanagan, Kelowna BC V1V 1V7, Canada.
  • Santra B; IMPMC, UMR CNRS 7590, Sorbonne Universités-UPMC University Paris 06, MNHN, IRD, 4 Place Jussieu, F-75005 Paris, France.
  • Schlipf M; Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom.
  • Seitsonen AP; Université de Lorraine, CRM2, UMR 7036, F-54506 Vandoeuvre-lès-Nancy, France.
  • Smogunov A; CNRS, CRM2, UMR 7036, F-54506 Vandoeuvre-lès-Nancy, France.
  • Timrov I; Orionis Biosciences, Newton, MA 02466, United States of America.
  • Thonhauser T; Department of Chemistry, Princeton University, Princeton, NJ 08544, United States of America.
  • Umari P; Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom.
  • Vast N; Institut für Chimie, Universität Zurich, CH-8057 Zürich, Switzerland.
  • Wu X; Département de Chimie, École Normale Supérieure, F-75005 Paris, France.
  • Baroni S; SPEC, CEA, CNRS, Université Paris-Saclay, F-91191 Gif-Sur-Yvette, France.
J Phys Condens Matter ; 29(46): 465901, 2017 11 22.
Article em En | MEDLINE | ID: mdl-29064822
ABSTRACT
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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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2017 Tipo de documento: Article
Texto completo
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PubMed Links
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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2017 Tipo de documento: Article