Advanced capabilities for materials modelling with Quantum ESPRESSO

Journal of Physics Condensed Matter - Tập 29 Số 46 - Trang 465901 - 2017
Paolo Giannozzi1, Oliviero Andreussi2,3, Thomas Brumme4, Oana Bunău5, Marco Buongiorno Nardelli6, Matteo Calandra5, Roberto Car7, Carlo Cavazzoni8, Davide Ceresoli9, Matteo Cococcioni3, Nicola Colonna3, Ivan Carnimeo1, Andrea Dal Corso10,11, Stefano de Gironcoli10,11, Pietro Delugas11, Robert A. DiStasio12, Andrea Ferretti13, Andrea Floris14, Guido Fratesi15, Giorgia Fugallo16, Ralph Gebauer17, U. Gerstmann18, Feliciano Giustino19, Tommaso Gorni5,11, Junteng Jia12, Mitsuaki Kawamura20, Hsin-Yu Ko7, Anton Kokalj21, Emine Küçükbenli11, Michele Lazzeri5, Margherita Marsili22, Nicola Marzari3, Francesco Mauri23, Ngoc Linh Nguyen3, Haimi Nguyen24, Alberto Otero‐de‐la‐Roza25, Lorenzo Paulatto5, Samuel Poncé19, Dario Rocca26,27, Riccardo Sabatini28, Biswajit Santra7, Martin Schlipf19, Ari P. Seitsonen29,30, Alexander Smogunov31, Iurii Timrov3, Timo Thonhauser32, Paolo Umari10,22, Nathalie Vast33, Xuegang Wu34, Stefano Baroni11
1Department of Mathematics, Computer Science, and Physics, University of Udine, Via delle Scienze 206, I-33100 Udine, Italy.
2Institute of Computational Sciences, Università della Svizzera Italiana, Lugano, Switzerland
3Theory 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
4Wilhelm-Ostwald-Institute of Physical and Theoretical Chemistry, Leipzig University, Linnéstr. 2, D-04103 Leipzig, Germany
5IMPMC, UMR CNRS 7590, Sorbonne Universités-UPMC University Paris 06, MNHN, IRD, 4 Place Jussieu, F-75005 Paris, France
6Department of Physics and Department of Chemistry, University of North Texas, Denton, TX, United States of America
7Department of Chemistry, Princeton University, Princeton, NJ 08544, United States of America
8CINECA—Via Magnanelli 6/3, I-40033 Casalecchio di Reno, Bologna, Italy
9Institute of Molecular Science and Technologies (ISTM), National Research Council (CNR), I-20133 Milano, Italy
10CNR-IOM DEMOCRITOS, Istituto Officina dei Materiali, Consiglio Nazionale delle Ricerche, Italy
11SISSA-Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, I-34136 Trieste, Italy
12Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, United States of America
13CNR Istituto Nanoscienze, I-42125 Modena, Italy
14School of Mathematics and Physics, College of Science, University of Lincoln, United Kingdom
15Dipartimento di Fisica, Università degli Studi di Milano, Via Celoria 16, I-20133, Milano, Italy
16ETSF, Laboratoire des Solides Irradiés, Ecole Polytechnique, F-91128 Palaiseau cedex, France
17The Abdus Salam International Centre for Theoretical Physics (ICTP), Strada Costiera 11, I-34151 Trieste Italy.
18Department Physik, Universität Paderborn, D-33098 Paderborn, Germany
19Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom
20The Institute for Solid State Physics, Kashiwa, Japan
21Department of Physical and Organic Chemistry, Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
22Dipartimento di Fisica e Astronomia, Università di Padova, via Marzolo 8, I-35131 Padova, Italy
23Dipartimento di Fisica, Università di Roma “La Sapienza”, Piazzale Aldo Moro 5, I-00185 Roma, Italy
24Institute of Physics, Vietnam Academy of Science and Technology, 10 Dao Tan, Hanoi, Vietnam
25Department of Chemistry, University of British Columbia Okanagan, Kelowna, BC V1V 1V7, Canada
26CNRS, CRM2, UMR 7036, F-54506 Vandoeuvre-lès-Nancy, France
27Université de Lorraine, CRM2, UMR 7036, F-54506 Vandoeuvre-lès-Nancy, France
28Orionis Biosciences, Newton, MA 02466, United States of America
29Département de Chimie, École Normale Supérieure, F-75005 Paris, France
30Institut für Chimie, Universität Zurich, CH-8057 Zürich, Switzerland
31SPEC, CEA, CNRS, Université Paris-Saclay, F-91191 Gif-Sur-Yvette, France
32Department of Physics, Wake Forest University, Winston-Salem, NC 27109, United States of America
33Laboratoire des Solides Irradiés, École Polytechnique, CEA-DRF-IRAMIS, CNRS UMR 7642, Université Paris-Saclay, F-91120 Palaiseau, France
34Department of Physics, Temple University, Philadelphia, PA 19122-1801, United States of America

Tóm tắt

Abstract

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 pseudopotential 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 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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Journal of Physics Condensed Matter

Tập 29 Số 46

465901

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