@unpublished{33493,
  abstract     = {{Electronic structure calculations have been instrumental in providing many
important insights into a range of physical and chemical properties of various
molecular and solid-state systems. Their importance to various fields,
including materials science, chemical sciences, computational chemistry and
device physics, is underscored by the large fraction of available public
supercomputing resources devoted to these calculations. As we enter the
exascale era, exciting new opportunities to increase simulation numbers, sizes,
and accuracies present themselves. In order to realize these promises, the
community of electronic structure software developers will however first have
to tackle a number of challenges pertaining to the efficient use of new
architectures that will rely heavily on massive parallelism and hardware
accelerators. This roadmap provides a broad overview of the state-of-the-art in
electronic structure calculations and of the various new directions being
pursued by the community. It covers 14 electronic structure codes, presenting
their current status, their development priorities over the next five years,
and their plans towards tackling the challenges and leveraging the
opportunities presented by the advent of exascale computing.}},
  author       = {{Gavini, Vikram and Baroni, Stefano and Blum, Volker and Bowler, David R. and Buccheri, Alexander and Chelikowsky, James R. and Das, Sambit and Dawson, William and Delugas, Pietro and Dogan, Mehmet and Draxl, Claudia and Galli, Giulia and Genovese, Luigi and Giannozzi, Paolo and Giantomassi, Matteo and Gonze, Xavier and Govoni, Marco and Gulans, Andris and Gygi, François and Herbert, John M. and Kokott, Sebastian and Kühne, Thomas and Liou, Kai-Hsin and Miyazaki, Tsuyoshi and Motamarri, Phani and Nakata, Ayako and Pask, John E. and Plessl, Christian and Ratcliff, Laura E. and Richard, Ryan M. and Rossi, Mariana and Schade, Robert and Scheffler, Matthias and Schütt, Ole and Suryanarayana, Phanish and Torrent, Marc and Truflandier, Lionel and Windus, Theresa L. and Xu, Qimen and Yu, Victor W. -Z. and Perez, Danny}},
  booktitle    = {{arXiv:2209.12747}},
  title        = {{{Roadmap on Electronic Structure Codes in the Exascale Era}}},
  year         = {{2022}},
}

@inproceedings{46193,
  author       = {{Karp, Martin and Podobas, Artur and Kenter, Tobias and Jansson, Niclas and Plessl, Christian and Schlatter, Philipp and Markidis, Stefano}},
  booktitle    = {{International Conference on High Performance Computing in Asia-Pacific Region}},
  publisher    = {{ACM}},
  title        = {{{A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges}}},
  doi          = {{10.1145/3492805.3492808}},
  year         = {{2022}},
}

@inbook{46200,
  author       = {{Ficara, Elena}},
  booktitle    = {{Ethik in der Hermeneutik – Hermeneutik in der Ethik}},
  isbn         = {{9783657793785}},
  publisher    = {{Brill | Schöningh}},
  title        = {{{Hermeneutik zwischen Logik und Ethik}}},
  doi          = {{10.30965/9783657793785_004}},
  year         = {{2022}},
}

@article{39400,
  abstract     = {{<jats:p> The Eringen’s nonlocal elastica equation does not possess a Lagrangian formulation. In this article, we find a variational integrating factor which enables us to provide a Lagrangian and Hamiltonian structure associated to this equation. Explicit expressions of the solutions in terms of elliptic integrals of the first kind are then deduced. We then derive discrete version of the Eringen’s nonlocal elastica preserving the Lagrangian and Hamiltonian structure and compare it with Challamel’s and co-worker definition of a discrete Eringen’s nonlocal elastica. </jats:p>}},
  author       = {{Cresson, Jacky and Hariz Belgacem, Khaled}},
  issn         = {{1081-2865}},
  journal      = {{Mathematics and Mechanics of Solids}},
  keywords     = {{Mechanics of Materials, General Materials Science, General Mathematics}},
  publisher    = {{SAGE Publications}},
  title        = {{{About the structure of the discrete and continuous Eringen’s nonlocal elastica}}},
  doi          = {{10.1177/10812865221108094}},
  year         = {{2022}},
}

@unpublished{32404,
  abstract     = {{The CP2K program package, which can be considered as the swiss army knife of
atomistic simulations, is presented with a special emphasis on ab-initio
molecular dynamics using the second-generation Car-Parrinello method. After
outlining current and near-term development efforts with regards to massively
parallel low-scaling post-Hartree-Fock and eigenvalue solvers, novel approaches
on how we plan to take full advantage of future low-precision hardware
architectures are introduced. Our focus here is on combining our submatrix
method with the approximate computing paradigm to address the immanent exascale
era.}},
  author       = {{Kühne, Thomas and Plessl, Christian and Schade, Robert and Schütt, Ole}},
  booktitle    = {{arXiv:2205.14741}},
  title        = {{{CP2K on the road to exascale}}},
  year         = {{2022}},
}

@article{33226,
  abstract     = {{A parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory (RDMFT) formulation of the electronic structure problem. For that purpose, the density-matrix functional of the full system is decomposed into an indirectly coupled sum of density-matrix functionals for all its subsystems using the adaptive cluster approximation to RDMFT. The approximations involved in the decomposition and the adaptive cluster approximation itself can be systematically converged to the exact result. The solutions for the density-matrix functionals of the effective subsystems involves a constrained minimization over many-particle states that are approximated by parametrized trial states on the quantum computer similarly to the variational quantum eigensolver. The independence of the density-matrix functionals of the effective subsystems introduces a new level of parallelization and allows for the computational treatment of much larger molecules on a quantum computer with a given qubit count. In addition, for the proposed algorithm techniques are presented to reduce the qubit count, the number of quantum programs, as well as its depth. The evaluation of a density-matrix functional as the essential part of our approach is demonstrated for Hubbard-like systems on IBM quantum computers based on superconducting transmon qubits.}},
  author       = {{Schade, Robert and Bauer, Carsten and Tamoev, Konstantin and Mazur, Lukas and Plessl, Christian and Kühne, Thomas}},
  journal      = {{Phys. Rev. Research}},
  pages        = {{033160}},
  publisher    = {{American Physical Society}},
  title        = {{{Parallel quantum chemistry on noisy intermediate-scale quantum computers}}},
  doi          = {{10.1103/PhysRevResearch.4.033160}},
  volume       = {{4}},
  year         = {{2022}},
}

@unpublished{46275,
  abstract     = {{Electronic structure calculations have been instrumental in providing many
important insights into a range of physical and chemical properties of various
molecular and solid-state systems. Their importance to various fields,
including materials science, chemical sciences, computational chemistry and
device physics, is underscored by the large fraction of available public
supercomputing resources devoted to these calculations. As we enter the
exascale era, exciting new opportunities to increase simulation numbers, sizes,
and accuracies present themselves. In order to realize these promises, the
community of electronic structure software developers will however first have
to tackle a number of challenges pertaining to the efficient use of new
architectures that will rely heavily on massive parallelism and hardware
accelerators. This roadmap provides a broad overview of the state-of-the-art in
electronic structure calculations and of the various new directions being
pursued by the community. It covers 14 electronic structure codes, presenting
their current status, their development priorities over the next five years,
and their plans towards tackling the challenges and leveraging the
opportunities presented by the advent of exascale computing.}},
  author       = {{Gavini, Vikram and Baroni, Stefano and Blum, Volker and Bowler, David R. and Buccheri, Alexander and Chelikowsky, James R. and Das, Sambit and Dawson, William and Delugas, Pietro and Dogan, Mehmet and Draxl, Claudia and Galli, Giulia and Genovese, Luigi and Giannozzi, Paolo and Giantomassi, Matteo and Gonze, Xavier and Govoni, Marco and Gulans, Andris and Gygi, François and Herbert, John M. and Kokott, Sebastian and Kühne, Thomas and Liou, Kai-Hsin and Miyazaki, Tsuyoshi and Motamarri, Phani and Nakata, Ayako and Pask, John E. and Plessl, Christian and Ratcliff, Laura E. and Richard, Ryan M. and Rossi, Mariana and Schade, Robert and Scheffler, Matthias and Schütt, Ole and Suryanarayana, Phanish and Torrent, Marc and Truflandier, Lionel and Windus, Theresa L. and Xu, Qimen and Yu, Victor W. -Z. and Perez, Danny}},
  booktitle    = {{arXiv:2209.12747}},
  title        = {{{Roadmap on Electronic Structure Codes in the Exascale Era}}},
  year         = {{2022}},
}

@article{33684,
  author       = {{Schade, Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Schütt, Ole and Lazzaro, Alfio and Pabst, Hans and Mohr, Stephan and Hutter, Jürg and Kühne, Thomas and Plessl, Christian}},
  issn         = {{0167-8191}},
  journal      = {{Parallel Computing}},
  keywords     = {{Artificial Intelligence, Computer Graphics and Computer-Aided Design, Computer Networks and Communications, Hardware and Architecture, Theoretical Computer Science, Software}},
  publisher    = {{Elsevier BV}},
  title        = {{{Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms}}},
  doi          = {{10.1016/j.parco.2022.102920}},
  volume       = {{111}},
  year         = {{2022}},
}

@inproceedings{46282,
  author       = {{Banh, Ngoc Chi and Scharlau, Ingrid}},
  booktitle    = {{TeaP 2022 - Abstracts of the 64th Conference of Experimental Psychologists }},
  editor       = {{Malejka, Simone and Barth, Marius and Haider, Hilde and Stahl, Christoph}},
  location     = {{Cologne, Germany}},
  publisher    = {{Pabst Science Publishers}},
  title        = {{{Effects of verbal negation on TVA’s capacity and weight parameters}}},
  doi          = {{10.23668/psycharchives.5677}},
  year         = {{2022}},
}

@inproceedings{46289,
  author       = {{Banh, Ngoc Chi and Scharlau, Ingrid and Rohlfing, Katharina J.}},
  booktitle    = {{52. Kongress der Deutschen Gesellschaft für Psychologie}},
  editor       = {{Bermeitinger, Christina  and Greve, Werner }},
  location     = {{Hildesheim, Germany}},
  title        = {{{Folgen wiederholter Negation auf die Aufmerksamkeit}}},
  year         = {{2022}},
}

@article{46293,
  author       = {{Drossel, Kerstin and Heldt, M}},
  journal      = {{MedienPädagogik }},
  pages        = {{68--93}},
  title        = {{{Unterrichtsbezogene Lehrpersonenkooperationen im Zeitalter der digitalen Transformation – Alles digital oder alles wie bisher? }}},
  doi          = {{ https://doi.org/10.21240/mpaed/49/2022.06.23.X}},
  volume       = {{49}},
  year         = {{2022}},
}

@article{19941,
  abstract     = {{In backward error analysis, an approximate solution to an equation is compared to the exact solution to a nearby ‘modified’ equation. In numerical ordinary differential equations, the two agree up to any power of the step size. If the differential equation has a geometric property then the modified equation may share it. In this way, known properties of differential equations can be applied to the approximation. But for partial differential equations, the known modified equations are of higher order, limiting applicability of the theory. Therefore, we study symmetric solutions of discretized
partial differential equations that arise from a discrete variational principle. These symmetric solutions obey infinite-dimensional functional equations. We show that these equations admit second-order modified equations which are Hamiltonian and also possess first-order Lagrangians in modified coordinates. The modified equation and its associated structures are computed explicitly for the case of rotating travelling waves in the nonlinear wave equation.}},
  author       = {{McLachlan, Robert I and Offen, Christian}},
  journal      = {{Journal of Geometric Mechanics}},
  number       = {{3}},
  pages        = {{447 -- 471}},
  publisher    = {{AIMS}},
  title        = {{{Backward error analysis for variational discretisations of partial  differential equations}}},
  doi          = {{10.3934/jgm.2022014}},
  volume       = {{14}},
  year         = {{2022}},
}

@article{23382,
  abstract     = {{Hamiltonian systems are differential equations which describe systems in classical mechanics, plasma physics, and sampling problems. They exhibit many structural properties, such as a lack of attractors and the presence of conservation laws. To predict Hamiltonian dynamics based on discrete trajectory observations, incorporation of prior knowledge about Hamiltonian structure greatly improves predictions. This is typically done by learning the system's Hamiltonian and then integrating the Hamiltonian vector field with a symplectic integrator. For this, however, Hamiltonian data needs to be approximated based on the trajectory observations. Moreover, the numerical integrator introduces an additional discretisation error. In this paper, we show that an inverse modified Hamiltonian structure adapted to the geometric integrator can be learned directly from observations. A separate approximation step for the Hamiltonian data avoided. The inverse modified data compensates for the discretisation error such that the discretisation error is eliminated. The technique is developed for Gaussian Processes.}},
  author       = {{Offen, Christian and Ober-Blöbaum, Sina}},
  journal      = {{Chaos: An Interdisciplinary Journal of Nonlinear Science}},
  publisher    = {{AIP}},
  title        = {{{Symplectic integration of learned Hamiltonian systems}}},
  doi          = {{10.1063/5.0065913}},
  volume       = {{32(1)}},
  year         = {{2022}},
}

@inbook{43138,
  author       = {{Hummrich,  Merle and Dehmel, Lukas}},
  booktitle    = {{Schulkulturen in Migrationsgesellschaften. Studien zu Differenzverhältnissen im deutsch-amerikanischen Vergleich}},
  editor       = {{Hummrich, Merle and Schwendowius,  Dorothee and Terstegen, Saskia }},
  pages        = {{69--123}},
  publisher    = {{Springer VS}},
  title        = {{{Bildungspolitische und einzelschulische Entwürfe von Bildung in Differenzverhältnissen. Mediatisierungstheoretische Analysen im Kontext qualitativ vergleichender Forschung}}},
  doi          = {{https://doi.org/10.1007/978-3-658-30604-5_3 }},
  year         = {{2022}},
}

@inproceedings{46484,
  abstract     = {{Efficient third-harmonic generation control is theoretically studied. Dielectric nanostructures placed on the metallic substrate could offer effective geometric-phase modulation on third-harmonic signals by selecting proper structure rotational symmetry.}},
  author       = {{Liu, Bingyi and Huang, Lingling and Zentgraf, Thomas}},
  booktitle    = {{Conference on Lasers and Electro-Optics}},
  location     = {{San Jose, USA}},
  publisher    = {{Optica Publishing Group}},
  title        = {{{Efficient Third-harmonic Generation Control with Ultrathin Dielectric Geometric-phase Metasurface}}},
  doi          = {{10.1364/cleo_qels.2022.fth1a.7}},
  year         = {{2022}},
}

@article{46479,
  author       = {{Bobzin, K. and Kalscheuer, C. and Grundmeier, Guido and Kollmann, S. and Carlet, M. and de los Arcos de Pedro, Maria Teresa}},
  issn         = {{0257-8972}},
  journal      = {{Surface and Coatings Technology}},
  keywords     = {{Materials Chemistry, Surfaces, Coatings and Films, Surfaces and Interfaces, Condensed Matter Physics, General Chemistry}},
  publisher    = {{Elsevier BV}},
  title        = {{{Oxidation stability of chromium aluminum oxynitride hard coatings}}},
  doi          = {{10.1016/j.surfcoat.2022.128927}},
  volume       = {{449}},
  year         = {{2022}},
}

@inproceedings{33559,
  author       = {{Elsner, Julia and Tenberge, Claudia and Fechner, Sabine}},
  booktitle    = {{Unsicherheit als Element von naturwissenschaftsbezogenen Bildungsprozessen}},
  editor       = {{Habig, Sebastian and van Vorst, Helena}},
  pages        = {{500--503}},
  title        = {{{Analogien zur Förderung schülerseitigen Modellierens im Sachunterricht}}},
  volume       = {{42}},
  year         = {{2022}},
}

@inproceedings{40613,
  author       = {{Dröse, Jennifer}},
  booktitle    = {{Beiträge zum Mathematikunterricht}},
  title        = {{{Verstehensgrundlagen diagnostizieren - Diagnostisches Denken von drei Professionalisierungsgruppen}}},
  year         = {{2022}},
}

@article{30117,
  abstract     = {{<jats:p><jats:bold>Objective:</jats:bold> It is unclear whether and to what extent COVID-19 infection poses health risks and a chronic impairment of performance in athletes. Identification of individual health risk is an important decision-making basis for managing the pandemic risk of infection with SARS-CoV-2 in sports and return to play (RTP).</jats:p><jats:p><jats:bold>Methods:</jats:bold> This study aims 1) to analyze the longitudinal rate of seroprevalence of SARS-CoV-2 in German athletes, 2) to assess health-related consequences in athletes infected with SARS-CoV-2, and 3) to reveal effects of the COVID-19 pandemic in general and of a cleared SARS-CoV-2 infection on exercise performance. CoSmo-S is a prospective observational multicenter study establishing two cohorts: 1) athletes diagnosed positive for COVID-19 (cohort 1) and 2) federal squad athletes who perform their annual sports medical preparticipation screening (cohort 2). Comprehensive diagnostics including physical examination, laboratory blood analyses and blood biobanking, resting and exercise electrocardiogram (ECG), echocardiography, spirometry and exercise testing added by questionnaires are conducted at baseline and follow-up.</jats:p><jats:p><jats:bold>Results and Conclusion:</jats:bold> We expect that the results obtained, will allow us to formulate recommendations regarding RTP on a more evidence-based level.</jats:p>}},
  author       = {{Niess, Andreas Michael and Widmann, Manuel and Gaidai, Roman and Gölz, Christian Johannes and Schubert, Isabel and Castillo, Katty and Sachs, Jan Philipp and Bizjak, Daniel and Vollrath, Shirin and Wimbauer, Fritz and Vogel, Azin and Keller, Karsten and Burgstahler, Christof and Quermann, Anne and Kerling, Arno and Schneider, Gerald and Zacher, Jonas and Diebold, Katharina and Grummt, Maximilian and Beckendorf, Claudia and Buitenhuis, Johannes and Egger, Florian and Venhorst, Andreas and Morath, Oliver and Barsch, Friedrich and Mellwig, Klaus-Peter and Oesterschlink, Julian and Wüstenfeld, Jan and Predel, Hans-Georg and Deibert, Peter and Friedmann-Bette, Birgit and Mayer, Frank and Hirschmüller, Anja and Halle, Martin and Steinacker, Jürgen Michael and Wolfarth, Bernd and Meyer, Tim and Böttinger, Erwin and Flechtner-Mors, Marion and Bloch, Wilhelm and Haller, Bernhard and Roecker, Kai and Reinsberger, Claus}},
  issn         = {{1661-8564}},
  journal      = {{International Journal of Public Health}},
  keywords     = {{Public Health, Environmental and Occupational Health, Health (social science)}},
  publisher    = {{Frontiers Media SA}},
  title        = {{{COVID-19 in German Competitive Sports: Protocol for a Prospective Multicenter Cohort Study (CoSmo-S)}}},
  doi          = {{10.3389/ijph.2022.1604414}},
  volume       = {{67}},
  year         = {{2022}},
}

@inproceedings{33888,
  author       = {{Menninger, Bastian and Wiechel, Dominik and Rackow, Sascha and Höpfner, Gregor and Oleff, Christian and Berroth, Joerg and Gräßler, Iris and Jacobs, Georg}},
  booktitle    = {{DS 119: Proceedings of the 33rd Symposium Design for X (DFX2022)}},
  publisher    = {{The Design Society}},
  title        = {{{Modeling and analysis of functional variance of complex technical systems}}},
  doi          = {{10.35199/dfx2022.15}},
  year         = {{2022}},
}