TY - THES AB - Die Dissertation beschäftigt sich mit dem Gebrauch von Präpositionen (z. B. an, für) und Präpositionalphrasen (z. B. an der Wand, für dich) durch Lernende des Deutschen als Fremdsprache (DaF). Es wird untersucht, welche ausgewählten Variablen den Gebrauch dieser Strukturen beeinflussen. Der Schwerpunkt liegt dabei auf Gebrauchsschwierigkeiten. Auf Basis lernersprachlicher Daten im digitalen, frei verfügbaren Lernerkorpus MERLIN (merlin-platform.eu) und unter Berücksichtigung grundlegender Annahmen aktueller Spracherwerbstheorien werden quantitativ ausgerichtete Fallstudien zu folgenden Einflussvariablen durchgeführt: Die Erstsprache der Lernenden, die Sprachkompetenz, die syntaktische Funktion der PP und der semantische Gehalt der Präposition. Die Arbeit bettet sich ein in die Lernerkorpusforschung an der Schnittstelle zur Zweit- und Fremdspracherwerbsforschung. Die Ergebnisse zeigen insgesamt für alle Einflussvariablen einen Effekt und bestätigen damit den Einfluss intralingualer sowie interlingualer Merkmale im Sprachgebrauch von Lernenden. Dabei wird deutlich, dass die Gebrauchsschwierigkeiten nicht quantitativer (Korrektheit), sondern eher qualitativer Natur (Fehlertypen) sind. Die Dissertation liefert empirisch fundierte Erkenntnisse zu Schwierigkeiten im Gebrauch von Präpositionen und PP durch DaF-Lernende, für die bisher systematische, korpusgestützte Untersuchungen fehlten. Die Arbeit zeigt dabei exemplarisch auf, wie Annahmen aus der Spracherwerbsforschung anhand von Lernerkorpusdaten überprüft und mögliche Einflussvariablen im Sprachgebrauch ermittelt werden können. Die Erkenntnisse sind auch für andere Forschungsfelder (u.a. Fremdsprachenunterricht und maschinelle Sprachverarbeitung) relevant. AU - Weber, Tassja ID - 46152 KW - Deutsch als Fremdsprache KW - Korpuslinguistik KW - Lernerkorpora KW - Präpositionen KW - Präpositionalphrasen KW - Grammatik KW - Regressionsanalyse TI - Präpositionen und Deutsch als Fremdsprache: Quantitative Fallstudien im Lernerkorpus MERLIN ER - TY - JOUR AU - Leuders, Timo AU - Wessel, Lena ID - 46159 IS - 2 JF - Pädagogik 2/2020 SN - 0933-422X TI - Differenziertes Üben gestalten. Zwischen Umsetzung in der Praxis und Fundierung in der Forschung. ER - TY - JOUR AU - Wessel, Lena AU - Kuzu, T. AU - Prediger, Susanne ID - 46158 JF - Sprachbildender Mathematikunterricht in der Sekundarstufe - ein forschungsbasiertes Praxisbuch TI - Sprachbildender Vorstellungsaufbau für verschiedene mathematische Konzepte: Brüche in Klasse 6 ER - TY - JOUR AU - Anerot, Baptiste AU - Cresson, Jacky AU - Hariz Belgacem, Khaled AU - Pierret, Frederic ID - 39414 IS - 11 JF - Journal of Mathematical Physics KW - Mathematical Physics KW - Statistical and Nonlinear Physics SN - 0022-2488 TI - Noether’s-type theorems on time scales VL - 61 ER - TY - JOUR AU - Anerot, Baptiste AU - Cresson, Jacky AU - Hariz Belgacem, Khaled AU - Pierret, Frederic ID - 39399 IS - 11 JF - Journal of Mathematical Physics KW - Mathematical Physics KW - Statistical and Nonlinear Physics SN - 0022-2488 TI - Noether’s-type theorems on time scales VL - 61 ER - TY - JOUR AB - 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-theart 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. AU - Kühne, Thomas AU - Iannuzzi, Marcella AU - Ben, Mauro Del AU - Rybkin, Vladimir V. AU - Seewald, Patrick AU - Stein, Frederick AU - Laino, Teodoro AU - Khaliullin, Rustam Z. AU - Schütt, Ole AU - Schiffmann, Florian AU - Golze, Dorothea AU - Wilhelm, Jan AU - Chulkov, Sergey AU - Mohammad Hossein Bani-Hashemian, Mohammad Hossein Bani-Hashemian AU - Weber, Valéry AU - Borstnik, Urban AU - Taillefumier, Mathieu AU - Jakobovits, Alice Shoshana AU - Lazzaro, Alfio AU - Pabst, Hans AU - Müller, Tiziano AU - Schade, Robert AU - Guidon, Manuel AU - Andermatt, Samuel AU - Holmberg, Nico AU - Schenter, Gregory K. AU - Hehn, Anna AU - Bussy, Augustin AU - Belleflamme, Fabian AU - Tabacchi, Gloria AU - Glöß, Andreas AU - Lass, Michael AU - Bethune, Iain AU - Mundy, Christopher J. AU - Plessl, Christian AU - Watkins, Matt AU - VandeVondele, Joost AU - Krack, Matthias AU - Hutter, Jürg ID - 16277 IS - 19 JF - The Journal of Chemical Physics TI - CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations VL - 152 ER - TY - CONF AB - Electronic structure calculations based on density-functional theory (DFT) represent a significant part of today's HPC workloads and pose high demands on high-performance computing resources. To perform these quantum-mechanical DFT calculations on complex large-scale systems, so-called linear scaling methods instead of conventional cubic scaling methods are required. In this work, we take up the idea of the submatrix method and apply it to the DFT computations in the software package CP2K. For that purpose, we transform the underlying numeric operations on distributed, large, sparse matrices into computations on local, much smaller and nearly dense matrices. This allows us to exploit the full floating-point performance of modern CPUs and to make use of dedicated accelerator hardware, where performance has been limited by memory bandwidth before. We demonstrate both functionality and performance of our implementation and show how it can be accelerated with GPUs and FPGAs. AU - Lass, Michael AU - Schade, Robert AU - Kühne, Thomas AU - Plessl, Christian ID - 16898 T2 - Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC) TI - A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K ER - TY - GEN AB - Photoactive compounds are essential for photocatalytic and luminescent applications, such as photoredox catalysis or light emitting diodes. However, the substitution of noble metals, which are almost exclusively used, by base metals remains a major challenge on the way to a more sustainable world.1 Iron is a dream candidate for this ambitious aim.2 But compared to noble metal complexes that show long-lived metal-to-ligand charge-transfer (MLCT) states, realization of emissive and photoactive iron complexes is demanding, due to the fast deactivation of charge transfer states into non-emissive inactive states. No MLCT emission has been observed for monometallic iron complexes before. Consequently, dual emission could also not yet be realized with iron complexes, as it is a very rare property even of noble metal compounds. Here we report the FeIII complex [Fe(ImP)2][PF6] (HImP = 1,1’-(1,3-phenylene)bis(3-methyl-1-imidazol-2-ylidene)), showing Janus-type dual emission by combining LMCT (ligand-to-metal charge transfer) with MLCT luminescence. The respective excited states are characterized by a record lifetime of τMLCT = 4.2 ns, and a moderate τLMCT = 0.2 ns. Only two emissive FeIII compounds are known so far and they show LMCT luminescence only.3,4 The unique properties of the presented complex are caused by the specific ligand design combining four N-heterocyclic carbenes with two cyclometalating groups, using the σ-donor strength of six carbon atoms and the acceptor capabilities of the central phenyl rings. Spectroscopically, doublet manifolds could be identified in the deactivation process, while (TD)DFT analysis revealed the presence of quartets as well. With three key advancements of realizing the first iron complex showing dual luminescence, a MLCT luminescence and a world record MLCT lifetime, the results constitute a basis for future application of iron complexes as white light emitters and new photocatalytic reactions making use of the Janus-type properties of the developed complex. AU - Bauer, Matthias AU - Steube, Jakob AU - Päpcke, Ayla AU - Bokareva, Olga AU - Reuter, Thomas AU - Demeshko, Serhiy AU - Schoch, Roland AU - Hohloch, Stephan AU - Meyer, Franc AU - Heinze, Katja AU - Kühn, Oliver AU - Lochbrunner, Stefan ID - 40994 TI - Janus-type dual emission of a Cyclometalated Iron(III) complex ER - TY - CHAP AU - Röder, Michael AU - Sherif, Mohamed AU - Saleem, Muhammad AU - Conrads, Felix AU - Ngonga Ngomo, Axel-Cyrille ED - Tiddi, Ilaria ED - Lécué, Freddy ED - Hitzler, Pascal ID - 29042 KW - dice group_aksw roeder sherif saleem fconrads ngonga T2 - Knowledge Graphs for eXplainable Artificial Intelligence: Foundations, Applications and Challenges TI - Benchmarking the Lifecycle of Knowledge Graphs ER - TY - CONF AB - With the growth in number and variety of RDF datasets comes an in- creasing need for both scalable and accurate solutions to support link discovery at instance level within and across these datasets. In contrast to ontology matching, most linking frameworks rely solely on string similarities to this end. The limited use of semantic similarities when linking instances is partly due to the current literature stating that they (1) do not improve the F-measure of instance linking approaches and (2) are impractical to use because they lack time efficiency. We revisit the combination of string and semantic similarities for linking instances. Contrary to the literature, our results suggest that this combination can improve the F-measure achieved by instance linking systems when the combination of the measures is performed by a machine learning approach. To achieve this in- sight, we had to address the scalability of semantic similarities. We hence present a framework for the rapid computation of semantic similarities based on edge counting. This runtime improvement allowed us to run an evaluation of 5 bench- mark datasets. Our results suggest that combining string and semantic similarities can improve the F-measure by up to 6% absolute. AU - Georgala, Kleanthi AU - Röder, Michael AU - Sherif, Mohamed AU - Ngonga Ngomo, Axel-Cyrille ID - 29009 KW - 2020 dice simba sherif hecate ngonga knowgraphs sys:relevantFor:limboproject limboproject sys:relevantFor:infai sys:relevantFor:bis limes limbo opal roeder georgala T2 - Proceedings of Ontology Matching Workshop 2020 TI - Applying edge-counting semantic similarities to Link Discovery: Scalability and Accuracy ER -