TY - JOUR AB - The rise of exascale supercomputers has fueled competition among GPU vendors, driving lattice QCD developers to write code that supports multiple APIs. Moreover, new developments in algorithms and physics research require frequent updates to existing software. These challenges have to be balanced against constantly changing personnel. At the same time, there is a wide range of applications for HISQ fermions in QCD studies. This situation encourages the development of software featuring a HISQ action that is flexible, high-performing, open source, easy to use, and easy to adapt. In this technical paper, we explain the design strategy, provide implementation details, list available algorithms and modules, and show key performance indicators for SIMULATeQCD, a simple multi-GPU lattice code for large-scale QCD calculations, mainly developed and used by the HotQCD collaboration. The code is publicly available on GitHub. AU - Mazur, Lukas AU - Bollweg, Dennis AU - Clarke, David A. AU - Altenkort, Luis AU - Kaczmarek, Olaf AU - Larsen, Rasmus AU - Shu, Hai-Tao AU - Goswami, Jishnu AU - Scior, Philipp AU - Sandmeyer, Hauke AU - Neumann, Marius AU - Dick, Henrik AU - Ali, Sajid AU - Kim, Jangho AU - Schmidt, Christian AU - Petreczky, Peter AU - Mukherjee, Swagato ID - 46120 JF - Computer Physics Communications TI - SIMULATeQCD: A simple multi-GPU lattice code for QCD calculations ER - TY - JOUR AU - Altenkort, Luis AU - Eller, Alexander M. AU - Francis, Anthony AU - Kaczmarek, Olaf AU - Mazur, Lukas AU - Moore, Guy D. AU - Shu, Hai-Tao ID - 46119 IS - 1 JF - Physical Review D SN - 2470-0010 TI - Viscosity of pure-glue QCD from the lattice VL - 108 ER - TY - JOUR AU - Bruns, Julia AU - Hagena, Maike AU - Gasteiger, Hedwig ID - 46155 JF - Teaching and Teacher Education KW - Education SN - 0742-051X TI - Professional Development Enacted by Facilitators in the Context of Early Mathematics Education: Scaling up or Dilution of Effects? VL - 132 ER - TY - BOOK ED - Biehler, Rolf ED - Liebendörfer, Michael ED - Gueudet, Ghislaine ED - Rasmussen, Chris ED - Winsløw, Carl ID - 46157 SN - 1869-4918 TI - Practice-Oriented Research in Tertiary Mathematics Education ER - TY - CHAP AU - Kostan, Anastassija ED - Loos, Christian ED - Stephan, Paul ID - 46174 T2 - Widerständige Glieder. Der Leib als politischer Standort TI - Feministische Neomaterialismen: Die ontologische Immanenz und posthumanistische Performativität von Natur, Kultur und Technik ER - TY - JOUR AB - While FPGA accelerator boards and their respective high-level design tools are maturing, there is still a lack of multi-FPGA applications, libraries, and not least, benchmarks and reference implementations towards sustained HPC usage of these devices. As in the early days of GPUs in HPC, for workloads that can reasonably be decoupled into loosely coupled working sets, multi-accelerator support can be achieved by using standard communication interfaces like MPI on the host side. However, for performance and productivity, some applications can profit from a tighter coupling of the accelerators. FPGAs offer unique opportunities here when extending the dataflow characteristics to their communication interfaces. In this work, we extend the HPCC FPGA benchmark suite by multi-FPGA support and three missing benchmarks that particularly characterize or stress inter-device communication: b_eff, PTRANS, and LINPACK. With all benchmarks implemented for current boards with Intel and Xilinx FPGAs, we established a baseline for multi-FPGA performance. Additionally, for the communication-centric benchmarks, we explored the potential of direct FPGA-to-FPGA communication with a circuit-switched inter-FPGA network that is currently only available for one of the boards. The evaluation with parallel execution on up to 26 FPGA boards makes use of one of the largest academic FPGA installations. AU - Meyer, Marius AU - Kenter, Tobias AU - Plessl, Christian ID - 38041 JF - ACM Transactions on Reconfigurable Technology and Systems KW - General Computer Science SN - 1936-7406 TI - Multi-FPGA Designs and Scaling of HPC Challenge Benchmarks via MPI and Circuit-Switched Inter-FPGA Networks ER - TY - CHAP AU - Topalović, Elvira AU - Drepper, Laura AU - Härtel, Kira ED - Bangel, Melanie ED - Rautenberg, Iris ID - 46180 T2 - Schriftspracherwerb im Spannungsfeld zwischen Wissen und Können TI - Lerngegenstand „Doppelkonsonanz“ in der Grundschule: Explizites und implizites Lernen im Längsschnitt ER - TY - CHAP AU - Hansmeier, Tim AU - Kenter, Tobias AU - Meyer, Marius AU - Riebler, Heinrich AU - Platzner, Marco AU - Plessl, Christian ED - Haake, Claus-Jochen ED - Meyer auf der Heide, Friedhelm ED - Platzner, Marco ED - Wachsmuth, Henning ED - Wehrheim, Heike ID - 45893 T2 - On-The-Fly Computing -- Individualized IT-services in dynamic markets TI - Compute Centers I: Heterogeneous Execution Environments VL - 412 ER - TY - CONF AU - Opdenhövel, Jan-Oliver AU - Plessl, Christian AU - Kenter, Tobias ID - 46190 T2 - Proceedings of the 13th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies TI - Mutation Tree Reconstruction of Tumor Cells on FPGAs Using a Bit-Level Matrix Representation ER - TY - CONF AU - Faj, Jennifer AU - Kenter, Tobias AU - Faghih-Naini, Sara AU - Plessl, Christian AU - Aizinger, Vadym ID - 46188 T2 - Proceedings of the Platform for Advanced Scientific Computing Conference TI - Scalable Multi-FPGA Design of a Discontinuous Galerkin Shallow-Water Model on Unstructured Meshes ER - TY - CONF AU - Prouveur, Charles AU - Haefele, Matthieu AU - Kenter, Tobias AU - Voss, Nils ID - 46189 T2 - Proceedings of the Platform for Advanced Scientific Computing Conference TI - FPGA Acceleration for HPC Supercapacitor Simulations ER - TY - CHAP AB - We present a concept for quantifying evaluative phrases to later compare rating texts numerically instead of just relying on stars or grades. We achievethis by combining deep learning models in an aspect-based sentiment analysis pipeline along with sentiment weighting, polarity, and correlation analyses that combine deep learning results with metadata. The results provide new insights for the medical field. Our application domain, physician reviews, shows that there are millions of review texts on the Internet that cannot yet be comprehensively analyzed because previous studies have focused on explicit aspects from other domains (e.g., products). We identify, extract, and classify implicit and explicit aspect phrases equally from German-language review texts. To do so, we annotated aspect phrases representing reviews on numerous aspects of a physician, medical practice, or practice staff. We apply the best performing transformer model, XLM-RoBERTa, to a large physician review dataset and correlate the results with existing metadata. As a result, we can show different correlations between the sentiment polarity of certain aspect classes (e.g., friendliness, practice equipment) and physicians’ professions (e.g., surgeon, ophthalmologist). As a result, we have individual numerical scores that contain a variety of information based on deep learning algorithms that extract textual (evaluative) information and metadata from the Web. AU - Kersting, Joschka AU - Geierhos, Michaela ED - Cuzzocrea, Alfredo ED - Gusikhin, Oleg ED - Hammoudi, Slimane ED - Quix, Christoph ID - 46205 SN - 1865-0929 T2 - Data Management Technologies and Applications TI - Towards Comparable Ratings: Quantifying Evaluative Phrases in Physician Reviews VL - 1860 ER - TY - JOUR AU - Ficara, Elena AU - Beall, Jc ID - 46209 IS - 2 JF - History and Philosophy of Logic TI - Hegelian Conjunction, Hegelian Contradiction VL - 44 ER - TY - JOUR AU - Ficara, Elena AU - Priest, Graham ID - 46210 IS - 2 JF - History and Philosophy of Logic TI - The Formalization of Dialectics VL - 44 ER - TY - JOUR AU - Weber, Daniel AU - Schenke, Maximilian AU - Wallscheid, Oliver ID - 46213 JF - IEEE Access KW - General Engineering KW - General Materials Science KW - General Computer Science KW - Electrical and Electronic Engineering SN - 2169-3536 TI - Steady-State Error Compensation for Reinforcement Learning-Based Control of Power Electronic Systems VL - 11 ER - TY - CONF AU - Weber, Daniel AU - Schenke, Maximilian AU - Wallscheid, Oliver ID - 46212 T2 - 2023 International Conference on Future Energy Solutions (FES) TI - Safe Reinforcement Learning-Based Control in Power Electronic Systems ER - TY - JOUR AB - Ernährungsarmut wird als Problem in Deutschland weitgehend vernachlässigt. Von materieller Ernährungsarmut betroffen sind Menschen, denen es aufgrund fehlender finanzieller Mittel nicht möglich ist, sich gesundheitsfördernd zu ernähren. Etwa 3,5 % der Bevölkerung (rund drei Millionen Menschen) sind durch materielle Ernährungsarmut gefährdet. Damit einher geht oft auch soziale Ernährungsarmut, die Menschen von der sozialen Teilhabe ausschließt, die z. B. durch gemeinsames Essen ermöglicht wird. Essen ist nicht nur von Bedeutung für die körperliche Gesundheit, sondern auch zentral für die psychische Gesundheit und das Wohlbefinden sowie für die soziale Zugehörigkeit, was sich wiederum auf die körperliche Gesundheit auswirkt. Die sozialen Funktionen des Essens werden vielfach übersehen – und bei der Berechnung des Regelbedarfs ausgeblendet. Gerade die Corona-Pandemie hat gezeigt, wie fehlende soziale Kontakte und sozialer Ausschluss sich auf die physische, psychische und soziale Gesundheit auswirken können. Aus Sicht des WBAE (Wissenschaftliche Beirat für Agrarpolitik, Ernährung und gesundheitlichen Verbraucherschutz) ist deshalb der integrative Blick auf die materielle und soziale Ernährungsarmut zentral, da sie sich gegenseitig verstärken können. Diese Stellungnahme befasst sich mit der Frage, wie sich die Corona-Pandemie auf von Ernährungsarmut gefährdete Menschen ausgewirkt hat und was daraus gelernt werden kann. Ein wichtiger Aspekt ist der zeitweilige Wegfall von Essensangeboten in Kitas, Schulen, Tafeln und anderen karitativen Essensangeboten, die ein Sicherheitsnetz für Menschen in Ernährungsarmut darstellen. Die Stellungnahme zieht auf dieser Basis auch Schluss-folgerungen zur Ernährungsarmut außerhalb von Pandemiebedingungen. Im Hinblick auf die Notwendigkeit der Vermeidung von Fehlernährung in Haushalten, die von Ernährungsarmut bedroht sind, kommt der WBAE zu dem Schluss, dass diese Risikogruppe während der Pandemie nicht ausreichend im Fokus der Maßnahmen zur Abmilderung der Pandemiefolgen stand. Dies zeigt sich schon daran, dass kaum Daten erhoben wurden. Deutschland verfügt über kein klares Indikatoren- und Zielsystem und kein Monitoring zur Ernährungsarmut. Die wenigen vorhandenen Daten weisen auf problematische Entwicklungen hin. Insgesamt wurden durch den Bund sehr umfangreiche Mittel zur Bewältigung der wirtschaftlichen und sozialen Folgen der Corona-Pandemie und zur Einkommenssicherung während der Pandemie eingesetzt. Dies ist unter dem Blickwinkel „Ernährungsarmut” positiv zu bewerten. Es ist davon auszugehen, dass diese Maßnahmen verhindert haben, dass noch mehr Haushalte von Ernährungsarmut betroffen waren. Insgesamt zeigt die Analyse jedoch, dass es kaum gezielte Maßnahmen gab, um den Ausfall von Kita- und Schulernährung durch alternative Formen der Bereitstellung von Lebensmitteln oder einer warmen Mahlzeit aufzufangen. Maßnahmen auf Bundesebene fehlten, um Länder, Kommunen und nicht-staatliche Organisationen dabei zu unterstützen. Auswertungen der Pandemiemaßnahmen vergleichbarer Länder zeigen, dass dort schnelle und flexible Maßnahmen zur Bereitstellung von Lebensmitteln eine wichtige Rolle gespielt haben, um armutsgefährdete Haushalte zu unterstützen. In Deutschland wurden vorwiegend finanzielle Transfers genutzt, z. T. zeitlich verzögert und wenig zielgruppenspezifisch. Vor diesem Hintergrund hat der WBAE mögliche Maßnahmen gegen Ernährungsarmut – in Krisen, aber auch generell – untersucht: (1) finanzielle Transfers (einmalig oder fortlaufend), (2) Lebensmittelgutscheine („Voucher“), (3) Lebensmittelpakete und (4) warme Mahlzeiten, wobei die letzten beiden Optionen jeweils zur Abholung oder zur Auslieferung angeboten werden können. Die untersuchten internationalen Beispiele zeigen Möglichkeiten, wie z. T. mit schnellen und teilweise innovativen Ansätzen auf Lockdown-Maßnahmen reagiert wurde. Im Grundsatz spricht aus Sicht des WBAE aber vieles für das deutsche System zur Bekämpfung der Ernährungsarmut, das im Kern auf einem Bürgergeld beruht. Ein solches Bürgergeld muss jedoch ausreichend sein, um materielle und soziale Ernährungsarmut zu vermeiden. Die aktuellen, im Bürgergeld für Essen und Getränke zur Verfügung stehenden Beträge entsprechen allerdings nicht diesem Anspruch. Bei der Einführung des Bürgergelds im Jahr 2023 wurde zwar zeitnah auf die hohe Inflation reagiert. Die Berechnungsmethodik für die Bedarfsermittlung wurde aber nicht angepasst, sodass der Regelsatz nach wie vor nicht für eine gesundheitsfördernde Ernährung ausreicht. Die soziale Funktion von Ernährung wird bei der Berechnung des Regelsatzes nicht berücksichtigt. Um bei akutem Handlungsbedarf, wie z. B. auch bei der derzeitigen Inflation, schneller reagieren zu können, sollten außerdem Systeme zur Auszahlung sozial differenzierter „Krisentransfers” an vulnerable Haushalte mit geringem Verwaltungsaufwand ermöglicht werden. Darüber hinaus sollte für den zentralen Bereich der Kinder-ernährung der Schutz einer adäquaten Grundsicherung durch einen Systemwechsel zu einer integrativen, beitragsfreien und somit nicht-diskriminierenden Kita- und Schulverpflegung ergänzt werden, die zudem den DGE-Qualitätsstandards entspricht. Schließlich sollte der Staat privates, ehrenamtliches Engagement ergänzend fördern, z. B. durch Infrastrukturunterstützung bei karitativen Essensangeboten. Eine Herausforderung der Gestaltung von karitativen Lebensmittelangeboten besteht darin, dass sie oft als stigmatisierend und beschämend wahrgenommen werden und der Nachweis eines Anspruches teils schwierig ist. Zudem bestehen oft nur wenige Wahlmöglichkeiten, sodass individuelle Präferenzen oder Unverträglichkeiten nur sehr eingeschränkt berücksichtigt werden können. Im Hinblick auf die soziale Dimension der Ernährung kommt hinzu, dass wichtige soziale Funktionen des Essens, wie das gemeinsame Essen, also Kommensalität, nicht oder nur sehr eingeschränkt ermöglicht wird. Auch bleiben diejenigen, die versorgt werden, dabei meist unter sich. Vor dem Hintergrund dieser Gesamteinschätzung empfiehlt der WBAE die folgenden, in Abbildung Z 1 dargestellten Maßnahmen (siehe Beitrag). Zusammenfassend betont der WBAE die in Deutschland weiterhin unterschätzten Risiken materieller und sozialer Ernährungsarmut. Im Rahmen der geplanten Nationalen Ernährungsstrategie der Bundesregierung sollte dem Thema Ernährungsarmut aus Sicht des WBAE eine herausgehobene Bedeutung zugemessen werden. AU - Birner, Regina AU - Linseisen, Jakob AU - Arens-Azevedo, Ulrike AU - Balmann, Alfons AU - Biesalski, Hans Konrad AU - Bosy-Westphal, Anja AU - Buyken, Anette AU - Döring, Thomas AU - Feindt, Peter AU - Götz, Kay-Uwe AU - Iweala, Sarah AU - Martínez, José AU - Nieberg, Hiltrud AU - Nöthlings, Ute AU - Pischetsrieder, Monika AU - Renner, Britta AU - Spiller, Achim AU - Voget-Kleschin, Lieske AU - Weingarten, Peter AU - Wesseler, Justus AU - Wieck, Christine ID - 46214 JF - Berichte über Landwirtschaft TI - Ernährungsarmut unter Pandemiebedingungen ER - TY - JOUR AU - Renner, Britta AU - Buyken, Anette AU - Gedrich, Kurt AU - Lorkowski, Stefan AU - Watzl, Bernhard AU - Linseisen, Jakob AU - Daniel, Hannelore AU - Conrad, Johanna AU - Ferrario, Paola G. AU - Holzapfel, Christina AU - Leitzmann, Michael AU - Richter, Margrit AU - Simon, Marie-Christine AU - Sina, Christian AU - Wirsam, Jan ID - 46217 JF - Advances in Nutrition KW - Nutrition and Dietetics KW - Medicine (miscellaneous) KW - Food Science SN - 2161-8313 TI - Perspective: A Conceptual Framework for Adaptive Personalized Nutrition Advice Systems ER - TY - CONF AU - Kaufhold, Marc-André AU - Bayer, Markus AU - Bäumler, Julian AU - Reuter, Christian AU - Stieglitz, Stefan AU - Basyurt, Ali Sercan AU - Mirbabaie, Milad AU - Fuchß, Christoph AU - Eyilmez, Kaan ID - 46216 T2 - Mensch und Computer TI - CYLENCE: Strategies and Tools for Cross-Media Reporting, Detection, and Treatment of Cyberbullying and Hatespeech in Law Enforcement Agencies ER - TY - GEN AU - Lienen, Christian AU - Nowosad, Alexander Philipp AU - Platzner, Marco ID - 46229 TI - Mapping and Optimizing Communication in ROS 2-based Applications on Configurable System-on-Chip Platforms ER - TY - GEN AU - N., N. ID - 46221 TI - Improving the End-of-Line Test of Custom-Built Geared Motors using Clustering based on Neural Networks ER - TY - JOUR AU - Demir, Caglar AU - Ngonga Ngomo, Axel-Cyrille ID - 46243 JF - ECML-PKDD TI - Clifford Embeddings – A Generalized Approach for Embedding in Normed Algebras ER - TY - JOUR AU - Demir, Caglar AU - Ngonga Ngomo, Axel-Cyrille ID - 46251 JF - International Joint Conference on Artificial Intelligence TI - Neuro-Symbolic Class Expression Learning ER - TY - JOUR AU - Ma, Yulai AU - Mattiolo, Davide AU - Steffen, Eckhard AU - Wolf, Isaak Hieronymus ID - 46256 IS - 3 JF - SIAM Journal on Discrete Mathematics KW - General Mathematics SN - 0895-4801 TI - Pairwise Disjoint Perfect Matchings in r-Edge-Connected r-Regular Graphs VL - 37 ER - TY - CONF AU - Meier, Jana AU - Vogelsang, Christoph AU - Küth, Simon AU - Scholl , Daniel AU - Watson, Christina AU - Seifert, Andreas ID - 46261 TI - Welche Rolle spielt eine reflexive Haltung für eine qualitätsvolle Unterrichtsreflexion? – Zusammenhänge zwischen einer quasi-experimentellen Einstellung und der Reflexionsperformanz von Lehramtsstudierenden [Einzelbeitrag]. ER - TY - CONF AU - Scholl, Daniel AU - Küth, Simon AU - Vogelsang, Christoph AU - Meier, Jana AU - Watson, Christina AU - Seifert, Andreas ID - 46262 TI - Das Unterrichtsplanungsprinzip der Interdependenz – Eine netzwerkanalytische Untersuchung der Begründungsstrukturen beim Planungsentscheiden [Einzelbeitrag]. ER - TY - CONF AU - Scholl, Daniel AU - Vogelsang, Christoph AU - Küth, Simon AU - Meier, Jana AU - Watson, Christina AU - Seifert, Andreas ID - 46263 TI - Eine reflexive Haltung als Grundlage einer hochwertigen Unterrichtsreflexion? Zusammenhänge zwischen einer quasi-experimentellen Einstellung zur Reflexion und der Reflexionsperformanz von Lehramtsstudierenden [Einzelbeitrag]. ER - TY - GEN ED - Meier, Jana ED - Küth, Simon ED - Scholl , Daniel ED - Vogelsang, Christoph ED - Watson, Christina ID - 46260 TI - Der Zyklus von Planung und Reflexion. Zusammenhänge zwischen der generischen Unterrichtsplanungsfähigkeit und der Reflexionskompetenz angehender Lehrkräfte. ER - TY - CONF AB - State-of-the-art LLC resonant converters use MOSFETs in their inverter stage, which allows high switching frequencies and thus the use of compact magnetic components. The large parasitic output capacitance and the poor reverse-recovery behaviour of the inherent body diode of high-voltage (600 V) silicon MOSFETs require soft switching, i.e. zero-voltage switching (ZVS). Otherwise, the high turn-on switching losses would lead to excessive heating and ultimately to the destruction of the switch. Therefore, MOSFET-based LLC converters are operated in the so-called inductive region only, which enables ZVS. The use of robust and cost-effective IGBTs instead of MOSFETs is particularly advantageous for automotive applications, since in addition to high reliability low costs are an important objective here. Since IGBTs are characterized by dominant turn-off losses and generally higher switching losses compared to MOSFETs, the aim is to operate them with zero-current switching (ZCS) and at low switching frequencies below the resonance frequency. In this region also the voltage transfer characteristic is steeper, which qualifies for applications with a strongly varying input-to-output voltage ratio, such as given for automotive on-board DC-DC converters connecting the (high-voltage) traction battery with the (12 V) auxiliary battery. In this paper, a stress value analysis based on a switched-model simulation is used to design a ZCS LLC converter and take advantage of the mentioned benefits of IGBTs as well as of the steeper voltage transfer characteristic. Within this operation region below the resonance frequency, however, a new phenomenon of several current pulses occurring during a single switching period through the rectifier components may appear. Generally, in applications with high output currents a synchronous rectifier (SR) is often used to keep the conduction losses of the rectifier stage at a moderate level: Low-voltage MOSFETs, which actively need to be gated synchronously to the polarity of the current pulses, are employed then instead of more lossy rectifier diodes. However, standard SR driver ICs have been shown to be unable to properly rectify the multi-pulse output currents of the proposed LLC operation, resulting in high conduction losses of the rectifier stage. A cost-effective hardware concept is presented which ensures proper rectification by using standard SR-ICs that are actively overdriven by the converter’s central microcontroller. A 2 kW prototype for an EV on-board DC-DC converter was built to show the effectiveness of the method, documenting an increase in efficiency by up to 4.1 % compared to a purely SR-IC-based solution. Overall efficiency is very similar to that of a conventional (MOSFET-based) LLC converter so that the ZCS-operated LLC IGBT-converter represents a cost-effective alternative, which even shows 10 % less worst-case losses. AU - Urbaneck, Daniel AU - Schafmeister, Frank AU - Böcker, Joachim ID - 46269 KW - LLC Converter KW - IGBT KW - ZCS KW - Synchronous Rectification T2 - PCIM Europe 2023 TI - Advanced Synchronous Rectification for an IGBT-Based ZCS LLC Converter with High Output Currents for a 2 kW Automotive DC-DC Stage ER - TY - CONF AB - The computation of electron repulsion integrals (ERIs) over Gaussian-type orbitals (GTOs) is a challenging problem in quantum-mechanics-based atomistic simulations. In practical simulations, several trillions of ERIs may have to be computed for every time step. In this work, we investigate FPGAs as accelerators for the ERI computation. We use template parameters, here within the Intel oneAPI tool flow, to create customized designs for 256 different ERI quartet classes, based on their orbitals. To maximize data reuse, all intermediates are buffered in FPGA on-chip memory with customized layout. The pre-calculation of intermediates also helps to overcome data dependencies caused by multi-dimensional recurrence relations. The involved loop structures are partially or even fully unrolled for high throughput of FPGA kernels. Furthermore, a lossy compression algorithm utilizing arbitrary bitwidth integers is integrated in the FPGA kernels. To our best knowledge, this is the first work on ERI computation on FPGAs that supports more than just the single most basic quartet class. Also, the integration of ERI computation and compression it a novelty that is not even covered by CPU or GPU libraries so far. Our evaluation shows that using 16-bit integer for the ERI compression, the fastest FPGA kernels exceed the performance of 10 GERIS ($10 \times 10^9$ ERIs per second) on one Intel Stratix 10 GX 2800 FPGA, with maximum absolute errors around $10^{-7}$ - $10^{-5}$ Hartree. The measured throughput can be accurately explained by a performance model. The FPGA kernels deployed on 2 FPGAs outperform similar computations using the widely used libint reference on a two-socket server with 40 Xeon Gold 6148 CPU cores of the same process technology by factors up to 6.0x and on a new two-socket server with 128 EPYC 7713 CPU cores by up to 1.9x. AU - Wu, Xin AU - Kenter, Tobias AU - Schade, Robert AU - Kühne, Thomas AU - Plessl, Christian ID - 43228 T2 - 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM) TI - Computing and Compressing Electron Repulsion Integrals on FPGAs ER - TY - JOUR AB - The non-orthogonal local submatrix method applied to electronic structure–based molecular dynamics simulations is shown to exceed 1.1 EFLOP/s in FP16/FP32-mixed floating-point arithmetic when using 4400 NVIDIA A100 GPUs of the Perlmutter system. This is enabled by a modification of the original method that pushes the sustained fraction of the peak performance to about 80%. Example calculations are performed for SARS-CoV-2 spike proteins with up to 83 million atoms. AU - Schade, Robert AU - Kenter, Tobias AU - Elgabarty, Hossam AU - Lass, Michael AU - Kühne, Thomas AU - Plessl, Christian ID - 45361 JF - The International Journal of High Performance Computing Applications KW - Hardware and Architecture KW - Theoretical Computer Science KW - Software SN - 1094-3420 TI - Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics ER - TY - JOUR AB - Site-controlled Ga droplets on AlGaAs substrates are fabricated using area-selective deposition of Ga through apertures in a mask during molecular beam epitaxy (MBE). The Ga droplets can be crystallized into GaAs quantum dots using a crystallization step under As flux. In order to model the complex process, including the masked deposition of the droplets and a reduction of their number during a thermal annealing step, a multiscale kinetic Monte Carlo (mkMC) simulation of self-assembled Ga droplet formation on AlGaAs is expanded for area-selective deposition. The simulation has only two free model parameters: the activation energy for surface diffusion and the activation energy for thermal escape of adatoms from a droplet. Simulated droplet numbers within the opening of the aperture agree quantitatively with the experimental results down to the perfect site-control, with one droplet per aperture. However, the model parameters are different compared to those of the self-assembled droplet growth. We attribute this to the presence of the mask in close proximity to the surface, which modifies the local process temperature and the As background. This approach also explains the dependence of the model parameters on the size of the aperture. AU - Feddersen, Stefan AU - Zolatanosha, Viktoryia AU - Alshaikh, Ahmed AU - Reuter, Dirk AU - Heyn, Christian ID - 46278 IS - 3 JF - Nanomaterials KW - General Materials Science KW - General Chemical Engineering SN - 2079-4991 TI - Modeling of Masked Droplet Deposition for Site-Controlled Ga Droplets VL - 13 ER - TY - JOUR AU - Sieland, Benedikt AU - Stahn, Marcel AU - Schoch, Roland AU - Daniliuc, Constantin AU - Spicher, Sebastian AU - Grimme, Stefan AU - Hansen, Andreas AU - Paradies, Jan ID - 46277 JF - Angewandte Chemie International Edition KW - General Chemistry KW - Catalysis SN - 1433-7851 TI - Dispersion Energy‐Stabilized Boron and Phosphorus Lewis Pairs ER - TY - CONF AU - Clausing, Lennart AU - Guetattfi, Zakarya AU - Kaufmann, Paul AU - Lienen, Christian AU - Platzner, Marco ID - 45913 T2 - Proceedings of the 19th International Symposium on Applied Reconfigurable Computing (ARC) TI - On Guaranteeing Schedulability of Periodic Real-time Hardware Tasks under ReconOS64 ER - TY - CHAP AU - Tophinke, Doris ED - Feilke, Helmuth ID - 46099 T2 - Zwischen Fake und Fakt TI - "Tankrabatt" und "Freiheitsenergie". Wie der Blog "neusprech.org" politische Euphemismen entlarvt VL - 300 ER - TY - JOUR AU - Merten, Marie-Luis AU - Wever, Marcel AU - Tophinke, Doris AU - Geierhos, Michaela AU - Hüllermeier, Eyke ID - 45673 JF - International Journal of Corpus Linguistics TI - Annotation uncertainty in the context of grammatical change ER - TY - THES AU - Tornede, Alexander ID - 45780 TI - Advanced Algorithm Selection with Machine Learning: Handling Large Algorithm Sets, Learning From Censored Data, and Simplyfing Meta Level Decisions ER - TY - THES AU - Spiess-Bru, Clarissa ID - 46296 TI - Information Asymmetry and Gendered Behavior in Organizations and Digital Markets ER - TY - CONF AB - A frequency-flexible Nyquist pulse synthesizer is presented with optical pulse bandwidths up to fopt=100 GHz and repetition rates equal to fopt/9, fabricated in an electronic-photonic co-integrated platform utilizing linear on-chip drivers. AU - Kress, Christian AU - Schwabe, Tobias AU - Silberhorn, Christine AU - Scheytt, J. Christoph ID - 45578 T2 - Conference on Lasers and Electro-Optics (CLEO) 2023 TI - Generation of 100 GHz Periodic Nyquist Pulses using Cascaded Mach-Zehnder Modulators in a Silicon Electronic-Photonic Platform ER - TY - JOUR AU - Homt, Martina AU - Bloh, Bea ID - 46354 IS - 1 JF - Lehrerbildung auf dem Prüfstand TI - Der formelle Diskurs Forschenden Lernens in der Lehrerbildung. Ein Blick zurück nach vorn VL - 16 ER - TY - CHAP AU - Ksouri-Gerwien, Christoph AU - Vorbohle, Christian ED - Schallmo, D.R.A. ED - Kundisch, Dennis ED - Lang, K. ID - 37704 T2 - Digitale Plattformen und Ökosysteme im B2B-Bereich TI - Anwendung von System Dynamics zur Geschäftsmodellinnovation in einem B2B-Ökosystem ER - TY - CONF AB - Effect chain modelling is a method for creating information models for impact analyses of changes in system elements. For the estimation of change propagation, dependencies between requirements must be detected. The high number of require- ment dependencies in the engineering of complex technical systems results in the need for automation. In a study, it was shown that transformer models (BERT) are suitable for the automated dependency analysis of requirements. However, there are currently deficits in the applicability of the models for different projects without an extensive and heterogeneous training database. This paper investigates how active learning can be used to train BERT models (active-BERT) in order to increase the performance of the models for classifying requi- rement dependencies of projects with heterogeneous require- ments. The results show that the performance of the models increases significantly through active learning. Through active- BERT, engineers are enabled to model effect chains efficiently and to handle requirement changes effectively. AU - Gräßler, Iris AU - Preuß, Daniel ED - Hölzle, Katharina ED - Kreimeyer, Matthias ED - Roth, Daniel ED - Maier, Thomas ED - Riedel, Oliver ID - 45661 SN - 2364-4885 T2 - Stuttgarter Symposium für Produktentwicklung SSP 2023 TI - Automatisierte Abhängigkeitsanalyse von Anforderungen zur Wirkkettenmodellierung ER - TY - BOOK AU - Fuchs, Christian ID - 42949 SN - 9781032362724 TI - Digital Democracy and the Digital Public Sphere VL - 6 ER - TY - GEN AB - Effective photoinduced charge transfer makes molecular bimetallic assemblies attractive for applications as active light induced proton reduction systems. For a more sustainable future, development of competitive base metal dyads is mandatory. However, the electron transfer mechanisms from the photosensitizer to the proton reduction catalyst in base metal dyads remain so far unexplored. We study a Fe-Co dyad that exhibits photocatalytic H2 production activity using femtosecond X-ray emission spectroscopy, complemented by ultrafast optical spectroscopy and theoretical time-dependent DFT calculations, to understand the electronic and structural dynamics after photoexcitation and during the subsequent charge transfer process from the FeII photosensitizer to the cobaloxime catalyst. Using this novel approach, the simultaneous measurement of the transient Kalpha X-ray emission at the iron and cobalt K-edges in a two-colour experiment is enabled making it possible to correlate the excited state dynamics to the electron transfer processes. The methodology, therefore, provides a clear and direct spectroscopic evidence of the Fe->Co electron transfer responsible for the proton reduction activity. AU - Nowakowski, Michał AU - Huber-Gedert, Marina AU - Elgabarty, Hossam AU - Kubicki, Jacek AU - Kertem, Ahmet AU - Lindner, Natalia AU - Khakhulin, Dimitry AU - Lima, Frederico Alves AU - Choi, Tae-Kyu AU - Biednov, Mykola AU - Piergies, Natalia AU - Zalden, Peter AU - Kubicek, Katerina AU - Rodriguez-Fernandez, Angel AU - Salem, Mohammad Alaraby AU - Kühne, Thomas AU - Gawelda, Wojciech AU - Bauer, Matthias ID - 40982 T2 - arxiv TI - Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad ER - TY - CONF AB - The article shows how to learn models of dynamical systems from data which are governed by an unknown variational PDE. Rather than employing reduction techniques, we learn a discrete field theory governed by a discrete Lagrangian density $L_d$ that is modelled as a neural network. Careful regularisation of the loss function for training $L_d$ is necessary to obtain a field theory that is suitable for numerical computations: we derive a regularisation term which optimises the solvability of the discrete Euler--Lagrange equations. Secondly, we develop a method to find solutions to machine learned discrete field theories which constitute travelling waves of the underlying continuous PDE. AU - Offen, Christian AU - Ober-Blöbaum, Sina ED - Nielsen, F ED - Barbaresco, F ID - 42163 KW - System identification KW - discrete Lagrangians KW - travelling waves T2 - Geometric Science of Information TI - Learning discrete Lagrangians for variational PDEs from data and detection of travelling waves VL - 14071 ER - TY - JOUR AB - The principle of least action is one of the most fundamental physical principle. It says that among all possible motions connecting two points in a phase space, the system will exhibit those motions which extremise an action functional. Many qualitative features of dynamical systems, such as the presence of conservation laws and energy balance equations, are related to the existence of an action functional. Incorporating variational structure into learning algorithms for dynamical systems is, therefore, crucial in order to make sure that the learned model shares important features with the exact physical system. In this paper we show how to incorporate variational principles into trajectory predictions of learned dynamical systems. The novelty of this work is that (1) our technique relies only on discrete position data of observed trajectories. Velocities or conjugate momenta do not need to be observed or approximated and no prior knowledge about the form of the variational principle is assumed. Instead, they are recovered using backward error analysis. (2) Moreover, our technique compensates discretisation errors when trajectories are computed from the learned system. This is important when moderate to large step-sizes are used and high accuracy is required. For this, we introduce and rigorously analyse the concept of inverse modified Lagrangians by developing an inverse version of variational backward error analysis. (3) Finally, we introduce a method to perform system identification from position observations only, based on variational backward error analysis. AU - Ober-Blöbaum, Sina AU - Offen, Christian ID - 29240 JF - Journal of Computational and Applied Mathematics KW - Lagrangian learning KW - variational backward error analysis KW - modified Lagrangian KW - variational integrators KW - physics informed learning SN - 0377-0427 TI - Variational Learning of Euler–Lagrange Dynamics from Data VL - 421 ER - TY - JOUR AB - The numerical solution of an ordinary differential equation can be interpreted as the exact solution of a nearby modified equation. Investigating the behaviour of numerical solutions by analysing the modified equation is known as backward error analysis. If the original and modified equation share structural properties, then the exact and approximate solution share geometric features such as the existence of conserved quantities. Conjugate symplectic methods preserve a modified symplectic form and a modified Hamiltonian when applied to a Hamiltonian system. We show how a blended version of variational and symplectic techniques can be used to compute modified symplectic and Hamiltonian structures. In contrast to other approaches, our backward error analysis method does not rely on an ansatz but computes the structures systematically, provided that a variational formulation of the method is known. The technique is illustrated on the example of symmetric linear multistep methods with matrix coefficients. AU - McLachlan, Robert AU - Offen, Christian ID - 29236 IS - 1 JF - Journal of Geometric Mechanics KW - variational integrators KW - backward error analysis KW - Euler--Lagrange equations KW - multistep methods KW - conjugate symplectic methods TI - Backward error analysis for conjugate symplectic methods VL - 15 ER - TY - JOUR AB - Recently, Hamiltonian neural networks (HNN) have been introduced to incorporate prior physical knowledge when learning the dynamical equations of Hamiltonian systems. Hereby, the symplectic system structure is preserved despite the data-driven modeling approach. However, preserving symmetries requires additional attention. In this research, we enhance the HNN with a Lie algebra framework to detect and embed symmetries in the neural network. This approach allows to simultaneously learn the symmetry group action and the total energy of the system. As illustrating examples, a pendulum on a cart and a two-body problem from astrodynamics are considered. AU - Dierkes, Eva AU - Offen, Christian AU - Ober-Blöbaum, Sina AU - Flaßkamp, Kathrin ID - 37654 IS - 6 JF - Chaos SN - 1054-1500 TI - Hamiltonian Neural Networks with Automatic Symmetry Detection VL - 33 ER - TY - CHAP AU - Dehmel, Lukas ED - Kondratjuk, Maria ID - 46473 T2 - Grundlagen der Erwachsenen- und Weiterbildungsforschung TI - 6.3.2 Medienpädagogische Professionalisierung in der beruflichen Weiterbildung. Eine Studie aus Perspektive der biografischen Medienforschung. Steckbrief zur Dissertation. ER - TY - JOUR AU - Unterstell, Rembert ID - 46471 IS - 1 JF - german research – Magazine of the Deutsche Forschungsgemeinschaft TI - „Allowing the Economy to Breathe Even During the Crisis“ – Interview with Tax Expert Caren Sureth-Sloane ER -