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Diffusion of point defects in crystalline silicon using the kinetic activation-relaxation technique method

Physical Review B 2015年第22期91卷 224106-224106页

作者： Mickaël Trochet Laurent Karim Béland Jean-François Joly Peter Brommer Normand Mousseau Département de Physique and Regroupement Québécois sur les Matériaux de Pointe (RQMP) Université de Montréal C.P. 6128 Succursale Centre-Ville Montréal Québec Canada H3C 3J7 Materials Science and Technology Division Oak Ridge National Laboratory Oak Ridge Tennessee 37831-6138 USA Department of Mechanical and Aerospace Engineering Carleton University 1125 Colonel By Drive Ottawa Ontario Canada K1S 5B6 Warwick Centre for Predictive Modelling School of Engineering and Centre for Scientific Computing University of Warwick Library Road Coventry CV4 7AL UK

We study point-defect diffusion in crystalline silicon using the kinetic activation-relaxation technique (k-ART), an off-lattice kinetic Monte Carlo method with on-the-fly catalog building capabilities based on the activation-relaxation technique (ART nouveau), coupled to the standard Stillinger-Weber potential. We focus more particularly on the evolution of crystalline cells with one to four vacancies and one to four interstitials in order to provide a detailed picture of both the atomistic diffusion mechanisms and overall kinetics. We show formation energies, activation barriers for the ground state of all eight systems, and migration barriers for those systems that diffuse. Additionally, we characterize diffusion paths and special configurations such as dumbbell complex, di-interstitial (IV-pair+2I) superdiffuser, tetrahedral vacancy complex, and more. This study points to an unsuspected dynamical richness even for this apparently simple system that can only be uncovered by exhaustive and systematic approaches such as the kinetic activation-relaxation technique.

关键词： RELAXATION techniques PROGRESSIVE muscle relaxation INTERSTITIALS POINT defects MONTE Carlo method CRYSTALLINE polymers

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Multilevel convergence analysis of multigrid-reduction-in-time

arXiv

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arXiv 2018年

作者： HESSENTHALER, ANDREAS SOUTHWORTH, BEN S. NORDSLETTEN, DAVID RÖHRLE, OLIVER FALGOUT, ROBERT D. SCHRODER, JACOB B. Institute for Modelling and Simulation of Biomechanical Systems University of Stuttgart Pfaffenwaldring 5a Stuttgart70565 Germany Department of Applied Mathematics University of Colorado at Boulder CO United States Division of Imaging Sciences and Biomedical Engineering King's College London St. Thomas Hospital 4th Floor Lambeth Wing LondonSE1 7EH United Kingdom Center for Applied Scientific Computing Lawrence Livermore National Laboratory P.O. Box 808 L-561 LivermoreCA94551 United States Department of Mathematics and Statistics University of New Mexico 310 SMLC AlbuquerqueNM87131 United States

This paper presents a multilevel convergence framework for multigrid-reduction-intime (MGRIT) as a generalization of previous two-grid estimates. The framework provides a priori upper bounds on the convergence of MGRIT V- and F-cycles, with different relaxation schemes, by deriving the respective residual and error propagation operators. The residual and error operators are functions of the time stepping operator, analyzed directly and bounded in norm, both numerically and analytically. We present various upper bounds of different computational cost and varying sharpness. These upper bounds are complemented by proposing analytic formulae for the approximate convergence factor of V-cycle algorithms that take the number of fine grid time points, the temporal coarsening factors, and the eigenvalues of the time stepping operator as parameters. The paper concludes with supporting numerical investigations of parabolic (anisotropic diffusion) and hyperbolic (wave equation) model problems. We assess the sharpness of the bounds and the quality of the approximate convergence factors. Observations from these numerical investigations demonstrate the value of the proposed multilevel convergence framework for estimating MGRIT convergence a priori and for the design of a convergent algorithm. We further highlight that observations in the literature are captured by the theory, including that two-level Parareal and multilevel MGRIT with F-relaxation do not yield scalable algorithms and the benefit of a stronger relaxation scheme. An important observation is that with increasing numbers of levels MGRIT convergence deteriorates for the hyperbolic model problem, while constant convergence factors can be achieved for the diffusion equation. The theory also indicates that L-stable Runge-Kutta schemes are more amendable to multilevel parallel-in-time integration with MGRIT than A-stable Runge-Kutta schemes. Copyright © 2018, The Authors. All rights reserved.

关键词： Coarsening

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On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy

arXiv

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arXiv 2019年

作者： Tran, Fabien Doumont, Jan Blaha, Peter Marques, Miguel A.L. Botti, Silvana Bartók, Albert P. Institute of Materials Chemistry Vienna University of Technology Getreidemarkt 9/165-TC ViennaA-1060 Austria Institut für Physik Martin-Luther-Universität Halle-Wittenberg HalleD-06099 Germany Institut für Festkörpertheorie und -optik Friedrich-Schiller-Universität Jena European Theoretical Spectroscopy Facility Max-Wien-Platz 1 Jena07743 Germany Rutherford Appleton Laboratory Scientific Computing Department Science and Technology Facilities Council DidcotOX11 0QX United Kingdom Department of Physics and Warwick Centre for Predictive Modelling School of Engineering University of Warwick CoventryCV4 7AL United Kingdom

During the last few years, it has become more and more clear that functionals of the meta generalized gradient approximation (MGGA) are more accurate than GGA functionals for the geometry and energetics of electronic systems. However, MGGA functionals are also potentially more interesting for the electronic structure, in particular when the potential is non-multiplicative (i.e., when MGGAs are implemented in the generalized Kohn-Sham framework), which may help to get more accurate bandgaps. Here, we show that the calculation of bandgap of solids with MGGA functionals can be done very accurately also in a non-self-consistent manner. This scheme uses only the total energy and can, therefore, be very useful when the self-consistent implementation of a particular MGGA functional is not available. Since self-consistent MGGA calculations may be difficult to converge, the non-self-consistent scheme may also help to speed-up the calculations. Furthermore, it can be applied to any other types of functionals, for which the implementation of the corresponding potential is not trivial. Copyright © 2019, The Authors. All rights reserved.

关键词： Energy gap

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Time-periodic steady-state solution of fluid-structure interaction and cardiac flow problems through multigrid-reduction-in-time

arXiv

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arXiv 2021年

作者： Hessenthaler, Andreas Falgout, Robert D. Schroder, Jacob B. de Vecchi, Adelaide Nordsletten, David Röhrle, Oliver Institute for Modelling and Simulation of Biomechanical Systems University of Stuttgart Pfaffenwaldring 5a Stuttgart70569 Germany Stuttgart Center for Simulation Technology University of Stuttgart Pfaffenwaldring 5a Stuttgart70569 Germany Center for Applied Scientific Computing Lawrence Livermore National Laboratory LivermoreCA94551 United States Department of Mathematics and Statistics University of New Mexico AlbuquerqueNM87131 United States School of Biomedical Engineering and Imaging Sciences King’s College London 4th FL Rayne Institute St. Thomas Hospital LondonSE1 7EH United Kingdom Department of Biomedical Engineering and Cardiac Surgery University of Michigan NCRC B20 2800 Plymouth Rd Ann Arbor48109 United States

In this paper, a time-periodic MGRIT algorithm is proposed as a means to reduce the time-to-solution of numerical algorithms by exploiting the time periodicity inherent to many applications in science and engineering. The time-periodic MGRIT algorithm is applied to a variety of linear and nonlinear single- and multiphysics problems that are periodic-in-time. It is demonstrated that the proposed parallel-in-time algorithm can obtain the same time-periodic steady-state solution as sequential time-stepping. It is shown that the required number of MGRIT iterations can be estimated a priori and that the new MGRIT variant can significantly and consistently reduce the time-to-solution compared to sequential time-stepping, irrespective of the number of dimensions, linear or nonlinear PDE models, single-physics or coupled problems and the employed computing resources. The numerical experiments demonstrate that the time-periodic MGRIT algorithm enables a greater level of parallelism yielding faster turnaround, and thus, facilitating more complex and more realistic problems to be solved. Copyright © 2021, The Authors. All rights reserved.

关键词： Fluid structure interaction

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Redefining pandemic preparedness:Multidisciplinary insights from the CERP modelling workshop in infectious diseases,workshop report

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Infectious Disease modelling 2024年第2期9卷 501-518页

作者： Marta C.Nunes Edward Thommes Holger Fröhlich Antoine Flahault Julien Arino Marc Baguelin Matthew Biggerstaff Gaston Bizel-Bizellot Rebecca Borchering Giacomo Cacciapaglia Simon Cauchemez Alex Barbier-Chebbah Carsten Claussen Christine Choirat Monica Cojocaru Catherine Commaille-Chapus Chitin Hon Jude Kong Nicolas Lambert Katharina B.Lauer Thorsten Lehr Cédric Mahe Vincent Marechal Adel Mebarki Seyed Moghadas Rene Niehus Lulla Opatowski Francesco Parino Gery Pruvost Andreas Schuppert Rodolphe Thiébaut Andrea Thomas-Bachli Cecile Viboud Jianhong Wu Pascal Crépey Laurent Coudeville Center of Excellence in Respiratory Pathogens(CERP) Hospices Civils de Lyon(HCL)and Centre International de Recherche en Infectiologie(CIRI)Équipe SantéPubliqueÉpidémiologie etÉcologieÉvolutive des Maladies Infectieuses(PHE3ID)Inserm U1111CNRS UMR5308ENS de LyonUniversitéClaude Bernard Lyon 1LyonFrance South African Medical Research Council Vaccines&Infectious Diseases Analytics Research UnitFaculty of Health SciencesUniversity of the WitwatersrandJohannesburgSouth Africa New Products and Innovation(NPI) Sanofi Vaccines(Global)TorontoOntarioCanada Department of Mathematics and Statistics University of GuelphGuelphOntarioCanada Fraunhofer Institute for Algorithms and Scientific Computing(SCAI) Department of BioinformaticsSchloss BirlinghovenSankt AugustinGermany University of Bonn Bonn-Aachen International Center for IT(b-it)BonnGermany Institute of Global Health Faculty of MedicineUniversity of GenevaGenevaSwitzerland and Swiss School of Public HealthZürichSwitzerland Department of Mathematics University of ManitobaWinnipegManitobaCanada MRC Centre for Global Infectious Disease Analysis School of Public HealthImperial College LondonLondonUK Centre for Mathematical Modelling of Infectious Diseases Department of Infectious Disease EpidemiologyLondon School of Hygiene&Tropical MedicineLondonUK National Center for Immunization and Respiratory Diseases(NCIRD) US Centers for Disease Control and Prevention(CDC)AtlantaGAUSA Departement of Computational Biology Departement of Global HealthInstitut PasteurParisFrance Institut de Physique des Deux Infinis de Lyon(IP2I) UMR5822IN2P3/CNRSUniversitéClaude Bernard Lyon 1VilleurbanneFrance Mathematical Modelling of Infectious Diseases Unit Institut PasteurUniversitéParis CitéUMR2000 CNRSParisFrance Decision and Bayesian Computation Institut PasteurUniversitéParis CitéCNRS UMR 3571France Fraunhofer-Institute for Translational Medicine and Pharmacology HamburgGermany Institute of Global Health Faculty of MedicineUniversity of

In July 2023,the Center of Excellence in Respiratory Pathogens organized a two-day workshop on infectious diseases modelling and the lessons learnt from the Covid-19 *** report summarizes the rich discussions that occurred during the *** workshop participants discussed multisource data integration and highlighted the benefits of combining traditional surveillance with more novel data sources like mobility data,social media,and wastewater *** advancements were noted in the development of predictive models,with examples from various countries showcasing the use of machine learning and artificial intelligence in detecting and monitoring disease *** role of open collaboration between various stakeholders in modelling was stressed,advocating for the continuation of such partnerships beyond the pandemic.A major gap identified was the absence of a common international framework for data sharing,which is crucial for global pandemic ***,the workshop underscored the need for robust,adaptable modelling frameworks and the integration of different data sources and collaboration across sectors,as key elements in enhancing future pandemic response and preparedness.

关键词： modelling Covid-19 Infectious diseases Pandemic preparedness Workshop

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CP2K: An electronic structure and molecular dynamics software package quickstep: Efficient and accurate electronic structure calculations

arXiv

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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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Corrigendum: Differential geometric analysis of alterations in MH α‐helices

引用

Journal of Computational Chemistry 2013年第32期34卷

作者： B. Hischenhuber H. Havlicek J. Todoric S. Höllrigl‐Binder W. Schreiner B. Knapp Center for Medical Statistics InformaticsIntelligent Systems Section for Biosimulation and Bioinformatics Medical University of ViennaVienna Austria Faculty of Mathematics and GeoinformationInstitute of Discrete Mathematics and Geometry Research Group for Differential Geometry and Geometric Structures Vienna University of TechnologyViennaAustria Laboratory of Gene Regulation and Signal Transduction Departments of Pharmacology and PathologySchool of Medicine University of CaliforniaSan Diego USA Department of Laboratory MedicineMedical University ViennaVienna Austria Faculty of Mathematics and GeoinformationInstitute of Analysis and Scientific Computing Research Group for Mathematical Modelling and Simulation Vienna University of TechnologyVienna Austria Department of StatisticsProtein Informatics Group University of OxfordOxford United Kingdom

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Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons

arXiv

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arXiv 2020年

作者： Kilymis, Dimitrios Bartók, Albert P. Pickard, Chris J. Forse, Alexander C. Merlet, Céline CIRIMAT Université de Toulouse CNRS Université Toulouse 3 - Paul Sabatier 118 Route de Narbonne Toulouse Cedex 931062 France Fédération de Recherche CNRS 3459 HUB de l'Énergie Rue Baudelocque Amiens80039 France Warwick Centre for Predictive Modelling Department of Physics and School of Engineering University of Warwick CoventryCV4 7AL United Kingdom Rutherford Appleton Laboratory Scientific Computing Department Science and Technology Facilities Council DidcotOX11 0QX United Kingdom Department of Materials Science and Metallurgy University of Cambridge United Kingdom Advanced Institute for Materials Research Tohoku University Aoba Sendai980-8577 Japan Department of Chemistry University of Cambridge Lensfield Road CambridgeCB2 1EW United Kingdom Department of Chemistry Department of Chemical and Biomolecular Engineering Berkeley Energy and Climate Institute University of California BerkeleyCA94720 United States

Nuclear Magnetic Resonance (NMR) is one of the most powerful experimental techniques to characterize the structure of molecules and confined liquids. Nevertheless, the complexity of the systems under investigation usually requires complementary computational studies to interpret the NMR results. In this work we focus on polycyclic aromatic hydrocarbons (PAHs), an important class of organic molecules which have been commonly used as simple analogues for the spectroscopic properties of more complex systems, such as porous disordered carbons. We use Density Functional Theory (DFT) to calculate 13C chemical shifts and Nucleus Independent Chemical Shifts (NICS) for 34 PAHs. The results show a clear molecular size dependence of the two quantities, as well as the convergence of the 13C NMR shifts towards the values observed for graphene. We then present two computationally cheap models for the prediction of NICS in simple PAHs. We show that while a simple dipolar model fails to produce accurate values, a perturbative tight-binding approach can be successfully applied for the prediction of NICS in this series of molecules, including some non-planar ones containing 5- and 7-membered rings. This model, one to two orders of magnitudes faster than DFT calculations, is very promising and can be further refined in order to study more complex systems. Copyright © 2020, The Authors. All rights reserved.

关键词： Polycyclic aromatic hydrocarbons

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Combined effects of hydrometeorological hazards and urbanisation on dengue risk in Brazil: a spatiotemporal modelling study

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The Lancet Planetary Health 2021年第4期5卷 e209-e219页

作者： Lowe, Rachel Lee, Sophie A Brady, Oliver J Bastos, Leonardo Carrasco-Escobar, Gabriel de Castro Catão, Rafael Colón-González, Felipe J Barcellos, Christovam Carvalho, Marilia Sá Blangiardo, Marta Rue, Håvard Gasparrini, Antonio Centre for Mathematical Modelling of Infectious Diseases London School of Hygiene & Tropical Medicine London United Kingdom Centre on Climate Change and Planetary Health London School of Hygiene & Tropical Medicine London United Kingdom Department of Infectious Disease Epidemiology London School of Hygiene & Tropical Medicine London United Kingdom Department of Public Health Environments and Society London School of Hygiene & Tropical Medicine London United Kingdom Centre for Statistical Modelling London School of Hygiene & Tropical Medicine London United Kingdom Scientific Computing Program Oswaldo Cruz Foundation Rio de Janeiro Brazil Health Information and Communication Institute Oswaldo Cruz Foundation Rio de Janeiro Brazil Scripps Institution of Oceanography University of California San Diego San Diego CA United States Health Innovation Laboratory Institute of Tropical Medicine Alexander von Humboldt Universidad Peruana Cayetano Heredia Lima Peru Department of Geography Federal University of Espírito Santo Vitória Brazil MRC Centre for Environment and Health Department of Epidemiology and Biostatistics Imperial College London London United Kingdom Statistics Program Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal Saudi Arabia

Background: Temperature and rainfall patterns are known to influence seasonal patterns of dengue transmission. However, the effect of severe drought and extremely wet conditions on the timing and intensity of dengue epidemics is poorly understood. In this study, we aimed to quantify the non-linear and delayed effects of extreme hydrometeorological hazards on dengue risk by level of urbanisation in Brazil using a spatiotemporal model. Methods: We combined distributed lag non-linear models with a spatiotemporal Bayesian hierarchical model framework to determine the exposure-lag-response association between the relative risk (RR) of dengue and a drought severity index. We fit the model to monthly dengue case data for the 558 microregions of Brazil between January, 2001, and January, 2019, accounting for unobserved confounding factors, spatial autocorrelation, seasonality, and interannual variability. We assessed the variation in RR by level of urbanisation through an interaction between the drought severity index and urbanisation. We also assessed the effect of hydrometeorological hazards on dengue risk in areas with a high frequency of water supply shortages. Findings: The dataset included 12 895 293 dengue cases reported between 2001 and 2019 in Brazil. Overall, the risk of dengue increased between 0–3 months after extremely wet conditions (maximum RR at 1 month lag 1·56 [95% CI 1·41–1·73]) and 3–5 months after drought conditions (maximum RR at 4 months lag 1·43 [1·22–1·67]). Including a linear interaction between the drought severity index and level of urbanisation improved the model fit and showed the risk of dengue was higher in more rural areas than highly urbanised areas during extremely wet conditions (maximum RR 1·77 [1·32–2·37] at 0 months lag vs maximum RR 1·58 [1·39–1·81] at 2 months lag), but higher in highly urbanised areas than rural areas after extreme drought (maximum RR 1·60 [1·33–1·92] vs 1·15 [1·08–1·22], both at 4 months lag). We also found the den

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An environment for sustainable research software in Germany and beyond: Current state, open challenges, and call for action

arXiv

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arXiv 2020年

作者： Anzt, Hartwig Bach, Felix Druskat, Stephan Löffler, Frank Loewe, Axel Renard, Bernhard Y. Seemann, Gunnar Struck, Alexander Achhammer, Elke Aggarwal, Piush Appel, Franziska Bader, Michael Brusch, Lutz Busse, Christian Chourdakis, Gerasimos Dabrowski, Piotr W. Ebert, Peter Flemisch, Bernd Friedl, Sven Fritzsch, Bernadette Funk, Maximilian D. Gast, Volker Goth, Florian Grad, Jean-Noël Hermann, Sibylle Hohmann, Florian Janosch, Stephan Kutra, Dominik Linxweiler, Jan Muth, Thilo Peters-Kottig, Wolfgang Rack, Fabian Raters, Fabian H.C. Rave, Stephan Reina, Guido Reißig, Malte Ropinski, Timo Schaarschmidt, Joerg Seibold, Heidi Thiele, Jan P. Uekerman, Benjamin Unger, Stefan Weeber, Rudolf Germany Innovative Computing Lab University of Tennessee KnoxvilleTN United States Department of English Studies Friedrich Schiller University Jena Germany Germany Department of Computer Science Humboldt-Universität zu Berlin Germany Heinz Nixdorf Chair for Distributed Information Systems Friedrich Schiller University Jena Germany Michael Stifel Center Jena Germany Center for Computation and Technology Louisiana State University Baton Rouge United States Germany Robert Koch Institute Berlin Germany Hasso Plattner Institute Faculty of Digital Engineering University of Potsdam Germany Institute for Experimental Cardiovascular Medicine University Heart Centre Freiburg Bad Krozingen Germany Faculty of Medicine University of Freiburg Freiburg Germany Matters of Activity. Image Space Material. Cluster of Excellence at Humboldt-Universität zu Berlin Germany Technische Universität München Germany Language Technology Lab Universität Duisburg-Essen Germany Germany Department of Informatics Technical University of Munich Germany Technische Universität Dresden Germany Deutsches Krebsforschungszentrum Heidelberg Germany Scientific Computing in Computer Science Technical University Munich Germany School of Computing Communication and Business Hochschule für Technik und Wirtschaft Berlin Germany Center for Bioinformatics Saar Saarland Informatics Campus Germany Institute for Modelling Hydraulic and Environmental Systems University of Stuttgart Germany Berlin Institute of Health Germany Scientific Computing Alfred Wegener Institute Helmholtz Center for Polar and Marine Research Bremerhaven Germany Max-Planck-Gesellschaft e.V. Institut für Theoretische Physik und Astrophysik Universität Würzburg Germany Institut für Computerphysik University of Stuttgart Germany University Library University of Stuttgart Germany Universität Bremen Germany Max Planck Institute of Molecular Cell Biology and Genetics Dresden Germany European Molecular Biology Laboratory Heidelb

Research software has become a central asset in academic research. It optimizes existing and enables new research methods, implements and embeds research knowledge, and constitutes an essential research product in itself. Research software must be sustainable in order to understand, replicate, reproduce, and build upon existing research or conduct new research effectively. In other words, software must be available, discoverable, usable, and adaptable to new needs, both now and in the future. Research software therefore requires an environment that supports sustainability. Hence, a change is needed in the way research software development and maintenance are currently motivated, incentivized, funded, structurally and infrastructurally supported, and legally treated. Failing to do so will threaten the quality and validity of research. In this paper, we identify challenges for research software sustainability in Germany and beyond, in terms of motivation, selection, research software engineering personnel, funding, infrastructure, and legal aspects. Besides researchers, we specifically address political and academic decision-makers to increase awareness of the importance and needs of sustainable research software practices. In particular, we recommend strategies and measures to create an environment for sustainable research software, with the ultimate goal to ensure that software-driven research is valid, reproducible and sustainable, and that software is recognized as a first class citizen in research. This paper is the outcome of two workshops run in Germany in 2019, at deRSE19 - the first International Conference of Research Software Engineers in Germany - and a dedicated DFG-supported follow-up workshop in Berlin. Copyright © 2020, The Authors. All rights reserved.

关键词： Software design

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