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arXiv 2020年

作者： Kühne, Thomas D. Iannuzzi, Marcella Ben, Mauro Del Rybkin, Vladimir V. Seewald, Patrick Stein, Frederick Laino, Teodoro Khaliullin, Rustam Z. Schütt, Ole Schiffmann, Florian Golze, Dorothea Wilhelm, Jan Chulkov, Sergey Bani-Hashemian, Mohammad Hossein Weber, Valéry Borštnik, Urban Taillefumier, Mathieu Jakobovits, Alice Shoshana Lazzaro, Alfio Pabst, Hans Müller, Tiziano Schade, Robert Guidon, Manuel Andermatt, Samuel Holmberg, Nico Schenter, Gregory K. Hehn, Anna Bussy, Augustin Belleflamme, Fabian Tabacchi, Gloria Glöß, Andreas Lass, Michael Bethune, Iain Mundy, Christopher J. Plessl, Christian Watkins, Matt VandeVondele, Joost Krack, Matthias Hutter, Jürg Dynamics of Condensed Matter and Center for Sustainable Systems Design Chair of Theoretical Chemistry Paderborn University Warburger Str. 100 PaderbornD-33098 Germany Department of Chemistry University of Zurich Winterthurerstrasse 190 ZürichCH-8057 Switzerland Computational Research Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States IBM Research - Zurich Säumerstrasse 4 RüschlikonCH-8803 Switzerland Department of Chemistry McGill University CH-801 Sherbrooke St. West MontrealQCH3A 0B8 Canada Department of Materials ETH Zürich ZürichCH-8092 Switzerland Centre of Policy Studies Victoria University Melbourne Australia Department of Applied Physics Aalto University Otakaari 1 EspooFI-02150 Finland Institute of Theoretical Physics University of Regensburg Universitätsstraße 31 RegensburgD-93053 Germany School of Mathematics and Physics University of Lincoln Brayford Pool Lincoln United Kingdom Integrated Systems Laboratory ETH Zürich ZürichCH-8092 Switzerland Scientific IT Services ETH Zürich Zürich Switzerland ETH Zürich HPE Switzerland GmbH Basel Switzerland Intel Extreme Computing Software and Systems Zürich Switzerland Department of Computer Science and Paderborn Center for Parallel Computing Paderborn University Warburger Str. 100 PaderbornD-33098 Germany Department of Chemistry and Materials Science Aalto University P.O. Box 16100 Aalto00076 Finland Physical Science Division Pacific Northwest National Laboratory P. O. Box 999 RichlandWA99352 United States Department of Science and High Technology University of Insubria INSTM via Valleggio 9 ComoI-22100 Italy BASF SE Carl-Bosch-Straße 38 Ludwigshafen am RheinD-67056 Germany Hartree Centre Science and Technology Facilities Council United Kingdom Laboratory for Scientific Computing and Modelling Paul Scherrer Institute Villigen PSICH-5232 Switzerland

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling electronic structure methods and state-of-the-art ab-initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension. Copyright © 2020, The Authors. All rights reserved.

关键词： Electronic structure

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Sharp transitions in rotating turbulent convection: Lagrangian acceleration statistics reveal a second critical Rossby number

arXiv

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arXiv 2019年

作者： Alards, Kim M.J. Kunnen, Rudie P.J. Stevens, Richard J.A.M. Lohse, Detlef Toschi, Federico Clercx, Herman J.H. Fluid Dynamics Laboratory and J.M. Burgers Center for Fluid Dynamics Department of Applied Physics Eindhoven University of Technology P.O. Box 513 Eindhoven5600 MB Netherlands Physics of Fluids Group Max Planck Center for Complex Fluid Dynamics J.M. Burgers Center for Fluid Dynamics and MESA+ Research Institute Department of Science and Technology University of Twente P.O. Box 217 Enschede7500 AE Netherlands Max Planck Institute for Dynamics and Self-Organization Am Fassberg 17 Göttingen37077 Germany Centre of Analysis Scientific Computing and Applications W&I Department of Mathematics and Computer Science Eindhoven University of Technology P.O. Box 513 Eindhoven5600 MB Netherlands Istituto per le Applicazioni del Calcolo Consiglio Nazionale delle Ricerche Via dei Taurini 19 Rome00185 Italy

In Rayleigh–Bénard convection (RBC) for fluids with Prandtl number Pr 1, rotation beyond a critical (small) rotation rate is known to cause a sudden enhancement of heat transfer which can be explained by a change in the character of the boundary layer (BL) dynamics near the top and bottom plates of the convection cell. Namely, with increasing rotation rate, the BL signature suddenly changes from Prandtl–Blasius type to Ekman type. The transition from a constant heat transfer to an almost linearly increasing heat transfer with increasing rotation rate is known to be sharp and the critical Rossby number Roc occurs typically in the range 2.3 Roc 2.9 (for Rayleigh number Ra = 1.3×109, Pr = 6.7, and a convection cell with aspect ratio Γ = HD = 1, with D the diameter and H the height of the cell). The explanation of the sharp transition in the heat transfer points to the change in the dominant flow structure. At 1/Ro . 1/Roc (slow rotation), the well-known large-scale circulation (LSC) is found: a single domain-filling convection roll made up of many individual thermal plumes. At 1/Ro 1/Roc (rapid rotation), the LSC vanishes and is replaced with a collection of swirling plumes that align with the rotation axis. In this paper, by numerically studying Lagrangian acceleration statistics, related to the small-scale properties of the flow structures, we reveal that this transition between these different dominant flow structures happens at a second critical Rossby number, Roc2 ≈ 2.25 (different from Roc1 ≈ 2.7 for the sharp transition in the Nusselt number Nu;both values for the parameter settings of our present numerical study). When statistical data of Lagrangian tracers near the top plate are collected, it is found that the root-mean-square (rms) values and the kurtosis of the horizontal acceleration of these tracers show a sudden increase at Roc2. To better understand the nature of this transition we compute joint statistics of the Lagrangian velocity and acceleration of f

关键词： Flow structure

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A Gauss-Newton continuation method for parameter-dependent boundary value problems using bvpsuite 2.0

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AIP Conference Proceedings 2024年第1期3094卷

作者： Winfried Auzinger Katrina N. Burdeos Merlin Fallahpour Othmar Koch Renier Mendoza Ewa B. Weinmüller Institute of Analysis and Scientific Computing TU Wien Wiedner Hauptstrasse 8-10/E101 A-1040 Wien Austria Institute of Mathematics University of the Philippines Diliman Quezon City Philippines 1101 Department of Mathematics and Computer Science University of Basel Spiegelgasse 1 4051 Basel Switzerland Wolfgang Pauli Institute Oskar Morgenstern-Platz 1 A-1090 Wien Austria

We present a numerical continuation method for the solution of boundary value problems (BVPs) in ordinary differential equations which depends on a free parameter. This method incorporates the open-source bvpsuite 2.0 package [1] for MATLAB in a Gauss-Newton continuation method [2]. The bvpsuite 2.0 package utilizes polynomial collocation [3] equipped with adaptive mesh selection for the solution of boundary value problems. By solving for the free parameter simultaneously with the collocation solution of the BVP, the continuation method is able to cope with turning points in the solution-parameter space. We test our proposed methods on benchmark problems to demonstrate its efficiency.

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Correction: Current Studies and Applications of Shuffled Frog Leaping Algorithm: A Review

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Archives of Computational Methods in Engineering 2022年第5期30卷 3469-3469页

作者： Maaroof, Bestan B. Rashid, Tarik A. Abdulla, Jaza M. Hassan, Bryar A. Alsadoon, Abeer Mohammadi, Mokhtar Khishe, Mohammad Mirjalili, Seyedali Information Technology Department College of Commerce University of Sulaimani Sulaymaniyah Iraq Computer Science and Engineering University of Kurdistan Hewler Erbil Iraq Computer Science Department College of Science Komar University of Science and Technology Sulaymaniyah Iraq Information Technology College of Commerce University of Sulaimani Sulaymaniyah Iraq Kurdistan Institution for Strategic Studies and Scientific Research Sulaimani Iraq School of Computing and Mathematics Charles Sturt University Sydney Australia Information Technology Department Asia Pacific International College (APIC) Sydney Australia Department of Information Technology College of Engineering and Computer Science Lebanese French University Kurdistan Region Iraq Department of Marine Electronics and Communication Engineering Imam Khomeini Marine Science University Nowshahr Iran Centre for Artificial Intelligence Research and Optimization Torrens University Adelaide Australia Yonsei Frontier Lab Yonsei University Seoul Korea

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Corrigendum to "A preliminary investigation of user perception and behavioral intention for different review types: customers and designers perspective"

TheScientificWorldJournal

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ThescientificWorldJournal 2015年第1期2015卷 258150页

作者： Atika Qazi Ram Gopal Raj Muhammad Tahir Mehwish Waheed Saif Ur Rehman Khan Ajith Abraham Faculty of Computer Science and Information Technology University of Malaya 50603 Kuala Lumpur Malaysia. Faculty of Information Science and Technology COMSATS Institute of Information Technology (CIIT) Park Road Islamabad 44000 Pakistan Faculty of Computing and Information Technology King Abdulaziz University North Jeddah Branch Jeddah 21589 Saudi Arabia. Machine Intelligence Research Labs Scientific Network for Innovation and Research Excellence Auburn WA 98071 USA.

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Performing edge detection by Difference of Gaussians using q-Gaussian kernels

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Journal of Physics: Conference Series 2014年第1期490卷

作者： L Assirati N R Silva L Berton A A Lopes O M Bruno Scientific Computing Group São Carlos Institute of Physics University of São Paulo (USP) cx 369 13560-970 São Carlos São Paulo Brazil Institute of Mathematics and Computer Science University of São Paulo (USP) Avenida Trabalhador são-carlense 400 13566-590 São Carlos São Paulo Brazil

In image processing, edge detection is a valuable tool to perform the extraction of features from an image. This detection reduces the amount of information to be processed, since the redundant information (considered less relevant) can be disconsidered. The technique of edge detection consists of determining the points of a digital image whose intensity changes sharply. This changes are, for example, due to the discontinuities of the orientation on a surface. A well known method of edge detection is the Difference of Gaussians (DoG). The method consists of subtracting two Gaussians, where a kernel has a standard deviation smaller than the previous one. The convolution between the subtraction of kernels and the input image results in the edge detection of this image. This paper introduces a method of extracting edges using DoG with kernels based on the q-Gaussian probability distribution, derived from the q-statistic proposed by Constantino Tsallis. To demonstrate the method's potential, we compare the introduced method with the tradicional DoG using Gaussians kernels. The results showed that the proposed method can extract edges with more accurate details.

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Comparison of Pulsar Positions from Timing and Very Long Baseline Astrometry

arXiv

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arXiv 2017年

作者： Wang, J.B. Coles, W.A. Hobbs, G. Shannon, R.M. Manchester, R.N. Kerr, M. Yuan, J.P. Wang, N. Bailes, M. Bhat, N.D.R. Dai, S. Dempsey, J. Keith, M.J. Lasky, P.D. Levin, Y. Lowski, S. Os Ravi, V. Reardon, D.J. Rosado, P.A. Russell, C.J. Spiewak, R. van Straten, W. Toomey, L. Wen, L. You, X.-P. Zhu, X.-J. Xinjiang Astronomical Observatory Chinese Academy of Science 150 Science 1-Street Urumqi Xinjiang830011 China Key Laboratory of Radio Astronomy Chinese Academy of Science 150 Science 1-Street Urumqi Xinjiang830011 China CSIRO Astronomy & Space Science PO Box 76 EppingNSW1710 Australia Electrical and Computer Engineering University of California at San Diego La JollaCA United States International Centre for Radio Astronomy Research Curtin University BentleyWA6102 Australia Naval Research Laboratory 4555 Overlook Ave. SW WashingtonDC20375 United States Centre for Astrophysics and Supercomputing Swinburne University of Technology P.O. Box 218 HawthornVIC3122 Australia CSIRO Information Management & Technology Box 225 DicksonACT2602 Jodrell Bank Centre for Astrophysics University of Manchester M13 9PL United Kingdom Monash Centre for Astrophysics School of Physics and Astronomy Monash University VIC3800 Australia Cahill Center for Astronomy and Astrophysics California Institute of Technology MC 249-17 PasadenaCA91125 United States CSIRO Scientific Computing Services Australian Technology Park Locked Bag 9013 AlexandriaNSW1435 Australia School of Physics University of Western Australia CrawleyWA6009 Australia School of Physical Science and Technology Southwest University Chongqing400715 China

Pulsar positions can be measured with high precision using both pulsar timing methods and very-long-baseline interferometry (VLBI). Pulsar timing positions are referenced to a solar-system ephemeris, whereas VLBI positions are referenced to distant quasars. Here we compare pulsar positions from published VLBI measurements with those obtained from pulsar timing data from the Nanshan and Parkes radio telescopes in order to relate the two reference frames. We find that the timing positions differ significantly from the VLBI positions (and also differ between different ephemerides). A statistically significant change in the obliquity of the ecliptic of 2.16 ± 0.33 mas is found for the JPL ephemeris DE405, but no significant rotation is found in subsequent JPL ephemerides. The accuracy with which we can relate the two frames is limited by the current uncertainties in the VLBI reference source positions and in matching the pulsars to their reference source. Not only do the timing positions depend on the ephemeris used in computing them, but also different segments of the timing data lead to varying position estimates. These variations are mostly common to all ephemerides, but slight changes are seen at the 10µas level between ephemerides. Copyright © 2017, The Authors. All rights reserved.

关键词： Pulsars

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FAIR for AI: An interdisciplinary and international community building perspective

arXiv

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arXiv 2022年

作者： Huerta, E.A. Blaiszik, Ben Brinson, L. Catherine Bouchard, Kristofer E. Diaz, Daniel Doglioni, Caterina Duarte, Javier M. Emani, Murali Foster, Ian Fox, Geoffrey Harris, Philip Heinrich, Lukas Jha, Shantenu Katz, Daniel S. Kindratenko, Volodymyr Kirkpatrick, Christine R. Lassila-Perini, Kati Madduri, Ravi K. Neubauer, Mark S. Psomopoulos, Fotis E. Roy, Avik Rübel, Oliver Zhao, Zhizhen Zhu, Ruike Data Science and Learning Division Argonne National Laboratory LemontIL60439 United States Department of Computer Science University of Chicago ChicagoIL60637 United States Globus University of Chicago ChicagoIL60637 United States Department of Mechanical Engineering and Materials Science Duke University DurhamNC27708 United States Scientific Data Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States Biological Systems & Engineering Lawrence Berkeley National Laboratory BerkeleyCA94720 United States Helen Wills Neuroscience Institute University of California Berkeley BerkeleyCA94720 United States Department of Physics University of California La Jolla San DiegoCA92093 United States Lund University Department of Physics Box 118 Lund221 00 Sweden School of Physics & Astronomy The University of Manchester ManchesterM13 9PL United Kingdom Leadership Computing Facility Argonne National Laboratory LemontIL60439 United States Biocomplexity Institute Department of Computer Science University of Virginia CharlottesvilleVA22904 United States Department of Physics Massachusetts Institute of Technology CambridgeMA02139 United States Technical University Munich Arcisstraße 21 München80333 Germany Computational Science Initiative Brookhaven National Laboratory UptonNY11973 United States Electrical and Computer Engineering Rutgers The State University of New Jersey PiscatawayNJ08854 United States National Center for Supercomputing Applications University of Illinois Urbana-Champaign UrbanaIL61801 United States Department of Computer Science University of Illinois at Urbana-Champaign UrbanaIL61801 United States Department of Electrical & Computer Engineering University of Illinois at Urbana-Champaign UrbanaIL61801 United States School of Information Sciences University of Illinois at Urbana-Champaign UrbanaIL61801 United States San Diego Supercomputer Center University of California La Jolla San DiegoCA

A foundational set of findable, accessible, interoperable, and reusable (FAIR) principles were proposed in 2016 as prerequisites for proper data management and stewardship, with the goal of enabling the reusability of scholarly data. The principles were also meant to apply to other digital assets, at a high level, and over time, the FAIR guiding principles have been reinterpreted or extended to include the software, tools, algorithms, and workflows that produce data. FAIR principles are now being adapted in the context of AI models and datasets. Here, we present the perspectives, vision, and experiences of researchers from different countries, disciplines, and backgrounds who are leading the definition and adoption of FAIR principles in their communities of practice, and discuss outcomes that may result from pursuing and incentivizing FAIR AI research. The material for this report builds on the FAIR for AI Workshop held at Argonne National Laboratory on June 7, 2022. Copyright © 2022, The Authors. All rights reserved.

关键词： Information management

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Preface | Mathematical and computer Modelling - Volume 58, Issues 1-2

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Mathematical and computer Modelling 2013年第1期58卷 274-274页

作者： Yiming Li Chun-Nan Chen Yoshinari Kamakura Todd McKenzie Mincheol Shin Laurence T. Yang Shao-Ming Yu Parallel and Scientific Computing Laboratory Department of Electrical and Computer Engineering National Chiao Tung University 1001 Ta-Hsueh Road Hsinchu 300 Taiwan Department of Physics Tamkang University Taipei Taiwan Graduate School of Engineering Osaka University Osaka Japan System and Technology Group IBM Corporation VT USA Department of Electrical Engineering KAIST Daejeon Republic of Korea Department of Computer Science St Francis Xavier University NS Canada Taiwan Semiconductor Manufacturing Company Hisnchu Taiwan

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Preface

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International Journal of Intelligent Systems Technologies and Applications 2012年第3-4期11卷 157-159页

作者： Tyagi, Sapna Abraham, Ajith Darwish, Ashraf Khan, Mohammad Ayoub Institute of Management Studies Lal Quan Bulandshahar Road Ghaziabad 201 009 India Scientific Network for Innovation and Research Excellence P.O. Box 2259 Auburn WA 98071 United States Department of Computer Science Helwan University Cairo Egypt Centre for Development of Advanced Computing Ministry of Communications and IT Govt. of India B-30 Institutional Area Noida 201307 UP India

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