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6th International Conference on Simulation and Modeling Methodologies, Technologies and Applications, SIMULTECH 2016

作者： Clees, Tanja Cassirer, Kläre Hornung, Nils Klaassen, Bernhard Nikitin, Igor Nikitina, Lialia Suter, Robin Torgovitskaia, Inna Fraunhofer Institute for Algorithms and Scientific Computing Schloss Birlinghoven Sankt Augustin53754 Germany

ISBN: (纸本)9789897581991

We present a generic approach for the simulation of transport networks, where the steps of physical modeling and numerical simulation are effectively separated. The model is described by a list of physical equations and inequalities as problem constraints for non-linear programming (NLP). This list is translated to the language of expression trees and is made accessible for the numerical solution by standard NLP solvers. Various problem types can be solved in this way, including stationary and transient network simulation, feasibility analysis and energy-saving optimization. The simulation is provided for different disciplines, such as gas transport, water supply and electric power networks. We demonstrate the implementation of this approach in our multiphysics network simulator. © Copyright 2016 by SCITEPRESS - Science and Technology Publications, Lda. All rights reserved.

关键词： Linear systems

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ATK-ForceField: A new generation molecular dynamics software package

arXiv

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arXiv 2017年

作者： Schneider, Julian Hamaekers, Jan Chill, Samuel T. Smidstrup, Søren Bulin, Johannes Thesen, Ralph Blom, Anders Stokbro, Kurt QuantumWise A/S Fruebjergvej 3 CopenhagenDK-2100 Denmark Fraunhofer Institute for Algorithms and Scientific Computing SCAI Schloss Birlinghoven Sankt Augustin53754 Germany

ATK-ForceField is a software package for atomistic simulations using classical interatomic potentials. It is implemented as a part of the Atomistix ToolKit (ATK), which is a Python programming environment that makes it easy to create and analyze both standard and highly customized simulations. This paper will focus on the atomic interaction potentials, molecular dynamics, and geometry optimization features of the software, however, many more advanced modeling features are available. The implementation details of these algorithms and their computational performance will be shown. We present three illustrative examples of the types of calculations that are possible with ATK-ForceField: modeling thermal transport properties in a silicon germanium crystal, vapor deposition of selenium molecules on a selenium surface, and a simulation of creep in a copper polycrystal. Copyright © 2017, The Authors. All rights reserved.

关键词： Software packages

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Orbital-enriched flat-top partition of unity method for the Schrödinger eigenproblem

arXiv

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arXiv 2018年

作者： Albrecht, Clelia Klaar, Constanze Pask, John Ernest Schweitzer, Marc Alexander Sukumar, N. Ziegenhagel, Albert Fraunhofer Institute for Algorithms and Scientific Computing SCAI Schloss Birlinghoven Sankt Augustin53757 Germany Physics Division Lawrence Livermore National Laboratory 7000 East Avenue LivermoreCA94550 United States Institute for Numerical Simulation Rheinische Friedrich-Wilhelms-Universität Wegelerstr. 6 Bonn53115 Germany Department of Civil and Environmental Engineering University of California DavisCA95616 United States

Quantum mechanical calculations require the repeated solution of a Schrödinger equation for the wavefunctions of the system, from which materials properties follow. Recent work has shown the effectiveness of enriched finite element type Galerkin methods at significantly reducing the degrees of freedom required to obtain accurate solutions. However, time to solution has been adversely affected by the need to solve a generalized rather than standard eigenvalue problem and the ill-conditioning of associated systems matrices. In this work, we address both issues by proposing a stable and efficient orbital-enriched partition of unity method to solve the Schrödinger boundary-value problem in a parallelepiped unit cell subject to Bloch-periodic boundary conditions. In the proposed partition of unity method, the three-dimensional domain is covered by overlapping patches, with a compactly-supported weight function associated with each patch. A key ingredient in our approach is the use of non-negative weight functions that possess the flat-top property, i.e., each weight function is identically equal to unity over some finite subset of its support. This flattop property provides a pathway to devise a stable approximation over the whole domain. On each patch, we use p-th degree orthogonal (Legendre) polynomials that ensure p-th order completeness, and in addition include eigenfunctions of the radial Schrödinger equation. Furthermore, we adopt a variational lumping approach to construct a (block-)diagonal overlap matrix that yields a standard eigenvalue problem for which there exist efficient eigensolvers. The accuracy, stability, and efficiency of the proposed method is demonstrated for the Schrödinger equation with a harmonic potential as well as a localized Gaussian potential. We show that the proposed approach delivers optimal rates of convergence in the energy, and the use of orbital enrichment significantly reduces the number of degrees of freedom for a given desired accu

关键词： Eigenvalues and eigenfunctions

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A representer theorem for deep kernel learning

arXiv

引用

arXiv 2017年

作者： Bohn, Bastian Griebel, Michael Rieger, Christian Institute for Numerical Simulation University of Bonn Wegelerstr. 6 Bonn53115 Germany Fraunhofer Institute for Algorithms and Scientific Computing SCAI Schloss Birlinghoven Sankt Augustin53754 Germany

In this paper we provide a finite-sample and an infinite-sample representer theorem for the concatenation of (linear combinations of) kernel functions of reproducing kernel Hilbert spaces. These results serve as mathematical foundation for the analysis of machine learning algorithms based on compositions of functions. As a direct consequence in the finite-sample case, the corresponding infinite-dimensional minimization problems can be recast into (nonlinear) finite-dimensional minimization problems, which can be tackled with nonlinear optimization algorithms. Moreover, we show how concatenated machine learning problems can be reformulated as neural networks and how our representer theorem applies to a broad class of state-of-the-art deep learning methods. Copyright © 2017, The Authors. All rights reserved.

关键词： Sampling

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Ten simple rules for measuring the impact of workshops

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PLoS Computational Biology 2018年第8期14卷 e1006191-e1006191页

作者： Sufi, Shoaib Nenadic, Aleksandra Silva, Raniere Duckles, Beth Simera, Iveta de Beyer, Jennifer A. Struthers, Caroline Nurmikko-Fuller, Terhi Bellis, Louisa Miah, Wadud Wilde, Adriana Emsley, Iain Philippe, Olivier Balzano, Melissa Coelho, Sara Ford, Heather Jones, Catherine Higgins, Vanessa School of Computer Science University of Manchester Manchester United Kingdom Portland State University PortlandOR United States UK EQUATOR Centre Centre for Statistics in Medicine Nuffield Department of Orthopaedics Rheumatology Musculoskeletal Sciences University of Oxford Oxford United Kingdom College of Arts and Social Sciences Australian National University Canberra Australia Cancer Research UK Cambridge Centre University of Cambridge Cambridge United Kingdom Numerical Algorithms Group Oxford United Kingdom School of Computer Science University of St. Andrews St. Andrews United Kingdom Oxford e-Research Centre University of Oxford Oxford United Kingdom Electronics and Computer Science University of Southampton Southampton United Kingdom ELIXIR Hub Wellcome Genome Campus Cambridge United Kingdom EGI Foundation Amsterdam Netherlands School of Media and Communication University of Leeds Leeds United Kingdom Scientific Computing Department Science and Technology Facilities Council Rutherford Appleton Laboratory Didcot United Kingdom School of Social Sciences University of Manchester Manchester United Kingdom

Workshops are used to explore a specific topic, to transfer knowledge, to solve identified problems, or to create something new. In funded research projects and other research endeavours, workshops are the mechanism used to gather the wider project, community, or interested people together around a particular topic. However, natural questions arise: how do we measure the impact of these workshops? Do we know whether they are meeting the goals and objectives we set for them? What indicators should we use? In response to these questions, this paper will outline rules that will improve the measurement of the impact of workshops. © 2018 Sufi et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

关键词： Computer programming

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Benchmark gas distribution network for cross-sectoral applications

Benchmark gas distribution network for cross-sectoral applic...

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International Energy and Sustainability Conference (IESC)

作者： Christian Brosig Silvan Fassbender Eberhard Waffenschmidt Sebastian Janocha Bernhard Klaassen Cologne Institute of Renewable Energy (ClRE) Cologne University of Applied Sciences Cologne Germany Rheinische NETZGesellschaft mbH (RNG) Cologne Germany Fraunhofer Institute for Algorithms and Scientific Computing SCAI Sankt Augustin Germany

Cross-sectoral coupling of energy systems could provide the necessary flexibility for future energy systems with a high share of renewable energies. The gas grid implies large storage capacities and thus promises an economically attractive balance for fluctuating energy sources. A benchmark gas distribution network, coupled to the CIGRE benchmark network for electricity is presented within this paper, to universally investigate the impacts on gas grid infrastructure. The network includes interconnected meshed and radial topologies for both low and medium pressure gas networks. They have been synthesized from existing real networks in cooperation with the Rheinische NETZGesellschaft mbH. Applications range from analyzing network impacts of widespread CHP or fuel cell implementation, over comparing the cost-effectiveness of different future pathways between expansion and decommissioning of the gas grid network, to analyzing the impacts of distributed injection of renewable gas. The overall aim is to build a complete network benchmark for an integral cross-sectoral energy system including also heat.

关键词： Steel Benchmark testing Fuel cells Hydrogen Cogeneration Regulators Couplings

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MYNTS: Multi-physics network simulator

MYNTS: Multi-physics network simulator

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International Conference on Simulation and Modeling Methodologies, Technologies and Applications (SIMULTECH)

作者： Tanja Clees Klare Cassirer Nils Hornung Bernhard Klaassen Igor Nikitin Lialia Nikitina Robin Suter Inna Torgovitskaia Fraunhofer Institute for Algorithms and Scientific Computing Sankt Augustin Germany

ISBN: (纸本)9781509058945

关键词： Mathematical model Optimization Computational modeling Numerical models Reactive power Software algorithms Compressors

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Ten new insights in climate science 2024

One Earth

引用

One Earth 2025年

作者： Schaeffer, Roberto Schipper, E. Lisa F. Ospina, Daniel Mirazo, Paula Alencar, Ane Anvari, Mehrnaz Artaxo, Paulo Biresselioglu, Mehmet Efe Blome, Tanja Boeckmann, Melanie Brink, Ebba Broadgate, Wendy Bustamante, Mercedes Cai, Wenju Canadell, Josep G. Cardinale, Roberto Chidichimo, Maria Paz Ditlevsen, Peter Eicker, Ursula Feron, Sarah Fikru, Mahelet G. Fuss, Sabine Gaye, Amadou T. Gustafsson, Örjan Harring, Niklas He, Cheng Hebden, Sophie Heilemann, Adrian Hirota, Marina Janardhanan, Nandakumar Juhola, Sirkku Jung, Tae Yong Kejun, Jiang Kilkiș, Şiir Kumarasinghe, Nilushi Lapola, David Lee, June-Yi Levis, Carolina Lusambili, Adelaide Maasakkers, Joannes D. MacIntosh, Claire Mahmood, Jemilah Mankin, Justin S. Marchegiani, Pía Martin, Maria Mukherji, Aditi Muñoz-Erickson, Tischa A. Niazi, Zeenat Nyangon, Joseph Pandipati, Santosh Perera, Amarasinghage T.D. Persad, Geeta Persson, Åsa Redman, Aaron Riipinen, Ilona Rockström, Johan Roffe, Sarah Roy, Joyashree Sakschewski, Boris Samset, Bjørn H. Schlosser, Peter Sharifi, Ayyoob Shih, Wan-Yu Sioen, Giles B. Sokona, Youba Stammer, Detlef Suk, Sunhee Thiam, Djiby Thompson, Vikki Tullos, Erin van Westen, René M. Vargas Falla, Ana Maria Vecellio, Daniel J. Worden, John Wu, Henry C. Xu, Chi Yang, Yang Zachariah, Mariam Zhang, Zhen Ziervogel, Gina Federal University of Rio de Janeiro Rio de Janeiro Brazil University of Bonn Bonn Germany Future Earth Secretariat Stockholm Sweden Arizona State University Tempe AZ United States Amazon Environmental Research Institute (IPAM) Brasilia Brazil Fraunhofer Institute for Algorithms and Scientific Computing SCAI St. Augustin Germany Potsdam Institute for Climate Impact Research (PIK) Potsdam Germany University of São Paulo São Paulo Brazil İzmir University of Economics İzmir Turkey Climate Service Center Germany (GERICS) Helmholtz-Zentrum Hereon Hamburg Germany University of Bremen Bremen Germany Lund University Lund Sweden University of Brasilia Brasilia Brazil Ocean University of China Qingdao China Xiamen University Xiamen China Commonwealth Scientific and Industrial Research Organisation (CSIRO) Environment Canberra ACT Australia University College London London United Kingdom National Scientific and Technical Research Council (CONICET) Buenos Aires Argentina National University of San Martin Buenos Aires Argentina University of Copenhagen Copenhagen Denmark Concordia University Montreal QC Canada University of Groningen Groningen Netherlands Missouri University of Science and Technology Rolla MO United States Mercator Research Institute on Global Commons and Climate Change (MCC) Berlin Germany Humboldt-University of Berlin Berlin Germany Cheikh Anta Diop University Dakar Senegal Stockholm University Stockholm Sweden University of Gothenburg Gothenburg Sweden Institute of Epidemiology Helmholtz Zentrum München—German Research Center for Environmental Health (GmbH) Neuherberg Germany European Space Agency (ESA) - European Centre for Space Applications and Telecommunications (ECSAT) Oxford United Kingdom Federal University of Santa Catarina Florianopolis Brazil Institute for Global Environmental Strategies (IGES) Hayama Japan University of Helsinki Helsinki Finland Yonsei University Graduate Seoul South Korea Chinese Academy of Macroeconomic

The years 2023 and 2024 were characterized by unprecedented warming across the globe, underscoring the urgency of climate action. Robust science advice for decision makers on subjects as complex as climate change requires deep cross- and interdisciplinary understanding. However, navigating the ever-expanding and diverse peer-reviewed literature on climate change is enormously challenging for individual researchers. We elicited expert input through an online questionnaire (188 respondents from 45 countries) and prioritized 10 key advances in climate-change research with high policy relevance. The insights span a wide range of areas, from changes in methane and aerosol emissions to the factors shaping citizens’ acceptance of climate policies. This synthesis and communications effort forms the basis for a science-policy report distributed to party delegations ahead of the 29th session of the Conference of the Parties (COP29) to inform their positions and arguments on critical issues, including heat-adaptation planning, comprehensive mitigation strategies, and strengthened governance in energy-transition minerals value chains. © 2025 The Authors

关键词： adaptation climate policy climate science governance just transition mitigation resilience science policy

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An efficient geosciences workflow on multi-core processors and GPUs:a case study for aerosol optical depth retrieval from MODIS satellite data

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International Journal of Digital Earth 2016年第8期9卷 748-765页

作者： Jia Liu Dustin Feld Yong Xue Jochen Garcke Thomas Soddemann Peiyuan Pan Key Laboratory of Digital Earth Science Institute of Remote Sensing and Digital EarthChinese Academy of SciencesBeijingChina Faculty of Life Sciences and Computing London Metropolitan UniversityLondonUK Fraunhofer Institute for Algorithms and Scientific Computing SCAI Sankt AugustinGermany Institute for Numerical Simulation University of BonnBonnGermany University of Chinese Academy of Sciences BeijingChina Department of Computer Science University of CologneCologneGermany

Quantitative remote sensing retrieval algorithms help understanding the dynamic aspects of Digital ***,the Big Data and complex models in Digital Earth pose grand challenges for computation *** this article,taking the aerosol optical depth(AOD)retrieval as a study case,we exploit parallel computing methods for high efficient geophysical parameter *** present an efficient geocomputation workflow for the AOD calculation from the Moderate Resolution Imaging Spectroradiometer(MODIS)satellite *** to their individual potential for parallelization,several procedures were adapted and implemented for a successful parallel execution on multicore processors and Graphics Processing Units(GPUs).The benchmarks in this paper validate the high parallel performance of the retrieval workflow with speedups of up to 5.x on a multi-core processor with 8 threads and 43.x on a *** specifically address the time-consuming model retrieval part,hybrid parallel patterns which combine the multicore processor’s and the GPU’s compute power were implemented with static and dynamic workload distributions and evaluated on two systems with different CPU–GPU *** is shown that only the dynamic hybrid implementation leads to a greatly enhanced overall exploitation of the heterogeneous hardware environment in varying circumstances.

关键词： Digital earth highperformance computing GPU multi-core hybrid parallel pattern aerosol optical depth retrieval workflow

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A Globally Convergent Method for Generalized Resistive Systems and its Application to Stationary Problems in Gas Transport Networks

A Globally Convergent Method for Generalized Resistive Syste...

引用

International Conference on Simulation and Modeling Methodologies, Technologies and Applications

作者： Tanja Clees Nils Hornung Igor Nikitin Lialia Nikitina Fraunhofer Institute for Algorithms and Scientific Computing Schloss Birlinghoven 53754 Sankt Augustin Germany

ISBN: (纸本)9781509058945

We consider generalized resistive systems, comprising linear Kirchhoff equations and non-linear element equations, depending on the flow through the element and on two adjacent nodal variables. The derivatives of the element equation should possess a special signature. For such systems we prove the global non-degeneracy of the Jacobi matrix and the applicability of globally convergent solution tracing algorithms. We show that the stationary problems in gas transport networks belong to this generalized resistive type. We apply the tracing algorithm to several realistic networks and compare its performance with a generic Newton solver.

关键词： Non-linear Systems Globally Convergent Methods Gas Transport Networks

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