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5,536 results on '"Merz, P"'

1. Towards quantum-centric simulations of extended molecules: sample-based quantum diagonalization enhanced with density matrix embedding theory

Author

Shajan, Akhil, Kaliakin, Danil, Mitra, Abhishek, Moreno, Javier Robledo, Li, Zhen, Motta, Mario, Johnson, Caleb, Saki, Abdullah Ash, Das, Susanta, Sitdikov, Iskandar, Mezzacapo, Antonio, and Merz Jr, Kenneth M.

Subjects
Quantum Physics
Abstract

Computing ground-state properties of molecules is a promising application for quantum computers operating in concert with classical high-performance computing resources. Quantum embedding methods are a family of algorithms particularly suited to these computational platforms: they combine high-level calculations on active regions of a molecule with low-level calculations on the surrounding environment, thereby avoiding expensive high-level full-molecule calculations and allowing to distribute computational cost across multiple and heterogeneous computing units. Here, we present the first density matrix embedding theory (DMET) simulations performed in combination with the sample-based quantum diagonalization (SQD) method. We employ the DMET-SQD formalism to compute the ground-state energy of a ring of 18 hydrogen atoms, and the relative energies of the chair, half-chair, twist-boat, and boat conformers of cyclohexane. The full-molecule 41- and 89-qubit simulations are decomposed into 27- and 32-qubit active-region simulations, that we carry out on the ibm_cleveland device, obtaining results in agreement with reference classical methods. Our DMET-SQD calculations mark a tangible progress in the size of active regions that can be accurately tackled by near-term quantum computers, and are an early demonstration of the potential for quantum-centric simulations to accurately treat the electronic structure of large molecules, with the ultimate goal of tackling systems such as peptides and proteins.

Published
2024

2. Accurate quantum-centric simulations of supramolecular interactions

Author

Kaliakin, Danil, Shajan, Akhil, Moreno, Javier Robledo, Li, Zhen, Mitra, Abhishek, Motta, Mario, Johnson, Caleb, Saki, Abdullah Ash, Das, Susanta, Sitdikov, Iskandar, Mezzacapo, Antonio, and Merz Jr, Kenneth M.

Subjects
Quantum Physics
Abstract

We present the first quantum-centric simulations of noncovalent interactions using a supramolecular approach. We simulate the potential energy surfaces (PES) of the water and methane dimers, featuring hydrophilic and hydrophobic interactions, respectively, with a sample-based quantum diagonalization (SQD) approach. Our simulations on quantum processors, using 27- and 36-qubit circuits, are in remarkable agreement with classical methods, deviating from complete active space configuration interaction (CASCI) and coupled-cluster singles, doubles, and perturbative triples (CCSD(T)) within 1 kcal/mol in the equilibrium regions of the PES. Finally, we test the capacity limits of the quantum methods for capturing hydrophobic interactions with an experiment on 54 qubits. These results mark significant progress in the application of quantum computing to chemical problems, paving the way for more accurate modeling of noncovalent interactions in complex systems critical to the biological, chemical and pharmaceutical sciences.

Published
2024

3. Cooperative and Inhibitory Ion Transport in Functionalized Angstrom-Scale Two-Dimensional Channels

Author

Wang, Mingzhan, Xiong, Qinsi, Yan, Gangbin, Han, Yu, Yue, Xiaolin, Lyu, Zhiheng, Li, Zhen, Sun, Leeann, Hoenig, Eli, Xu, Kangli, Lewis, Nicholas H. C., Merz, Jr., Kenneth M., Chen, Qian, Schatz, George C., and Liu, Chong

Subjects
Physics - Biological Physics, Physics - Chemical Physics
Abstract

Significant success has been achieved in fabricating angstrom-scale artificial solid ionic channels aiming to replicate the biological ion channels (BICs).Besides high selectivity, BICs also exhibit sophisticated ion gating and interplay. However, such behavior and functionality are seldomly recreated in the artificial counterparts due to the insufficient understanding of the molecular origin. Here we report cooperative and inhibitory ion transport in angstrom-scale acetate functionalized MoS2 two dimensional channels., Comment: 34 pages for main text and 40 pages for SI

Published
2024

4. electronCT -- An Imaging Technique Using Very-high Energy Electrons

Author

Schütze, Paul, Abel, Aenne, Burkart, Florian, de Silva, L. Malinda S., Dinter, Hannes, Dojan, Kevin, Herkert, Adrian, Jaster-Merz, Sonja, Kellermeier, Max Joseph, Kuropka, Willi, Mayet, Frank, Daza, Sara Ruiz, Spannagel, Simon, Vinatier, Thomas, and Wennlöf, Håkan

Subjects
Physics - Instrumentation and Detectors, Physics - Accelerator Physics, Physics - Medical Physics
Abstract

The electronCT technique is an imaging method based on the multiple Coulomb scattering of relativistic electrons and has potential applications in medical and industrial imaging. It utilizes a pencil beam of electrons in the very high energy electron (VHEE, 50-250 MeV) range and a single detection layer for the determination of the beam profile. The technique constitutes a projectional, two-dimensional imaging method and thus also qualifies for the tomographic reconstruction of samples. Given the simplicity of the technical setup and its location behind the sample, the electronCT technique has potential synergies with VHEE radiotherapy, making use of the same electron source for both treatment and diagnostics and thus being a candidate for in-situ imaging and patient localization. At the same time, several technical challenges arise from the measurement technique when applied for the imaging of living beings. Measurements performed at the ARES linear particle accelerator at an electron energy of 155 MeV using a mouse phantom and a Timepix3 silicon pixel detector assembly demonstrate the feasibility of this technique. Both projectional and tomographic reconstructions are presented and the potential and limits of the technology are discussed., Comment: 19 pages, 11 figures

Published
2024

5. Equivalence of Sobolev norms for Kolmogorov operators with scaling-critical drift

Author

Bui, The Anh, Duong, Xuan Thinh, and Merz, Konstantin

Subjects
Mathematics - Analysis of PDEs, Mathematical Physics, Mathematics - Functional Analysis
Abstract

We consider the ordinary or fractional Laplacian plus a homogeneous, scaling-critical drift term. This operator is non-symmetric but homogeneous, and generates scales of $L^p$-Sobolev spaces which we compare with the ordinary homogeneous Sobolev spaces. Unlike in previous studies concerning Hardy operators, i.e., ordinary or fractional Laplacians plus scaling-critical scalar perturbations, handling the drift term requires an additional, possibly technical, restriction on the range of comparable Sobolev spaces, which is related to the unavailability of gradient bounds for the associated semigroup., Comment: 45 pages

Published
2024

6. First Search for Light Dark Matter in the Neutrino Fog with XENONnT

Author

Aprile, E., Aalbers, J., Abe, K., Maouloud, S. Ahmed, Althueser, L., Andrieu, B., Angelino, E., Martin, D. Antón, Arneodo, F., Baudis, L., Bazyk, M., Bellagamba, L., Biondi, R., Bismark, A., Boese, K., Brown, A., Bruno, G., Budnik, R., Cai, C., Capelli, C., Cardoso, J. M. R., Chávez, A. P. Cimental, Colijn, A. P., Conrad, J., Cuenca-García, J. J., D'Andrea, V., Garcia, L. C. Daniel, Decowski, M. P., Deisting, A., Di Donato, C., Di Gangi, P., Diglio, S., Eitel, K., Morabit, S. el, Elykov, A., Ferella, A. D., Ferrari, C., Fischer, H., Flehmke, T., Flierman, M., Fulgione, W., Fuselli, C., Gaemers, P., Gaior, R., Galloway, M., Gao, F., Ghosh, S., Giacomobono, R., Glade-Beucke, R., Grandi, L., Grigat, J., Guan, H., Guida, M., Gyorgy, P., Hammann, R., Higuera, A., Hils, C., Hoetzsch, L., Hood, N. F., Iacovacci, M., Itow, Y., Jakob, J., Joerg, F., Kaminaga, Y., Kara, M., Kavrigin, P., Kazama, S., Kobayashi, M., Koke, D., Kopec, A., Landsman, H., Lang, R. F., Levinson, L., Li, I., Li, S., Liang, S., Lin, Y. -T., Lindemann, S., Lindner, M., Liu, K., Liu, M., Loizeau, J., Lombardi, F., Long, J., Lopes, J. A. M., Luce, T., Ma, Y., Macolino, C., Mahlstedt, J., Mancuso, A., Manenti, L., Marignetti, F., Undagoitia, T. Marrodán, Martens, K., Masbou, J., Masson, E., Mastroianni, S., Melchiorre, A., Merz, J., Messina, M., Michael, A., Miuchi, K., Molinario, A., Moriyama, S., Morå, K., Mosbacher, Y., Murra, M., Müller, J., Ni, K., Oberlack, U., Paetsch, B., Pan, Y., Pellegrini, Q., Peres, R., Peters, C., Pienaar, J., Pierre, M., Plante, G., Pollmann, T. R., Principe, L., Qi, J., Qin, J., García, D. Ramírez, Rajado, M., Singh, R., Sanchez, L., Santos, J. M. F. dos, Sarnoff, I., Sartorelli, G., Schreiner, J., Schulte, P., Eißing, H. Schulze, Schumann, M., Lavina, L. Scotto, Selvi, M., Semeria, F., Shagin, P., Shi, S., Shi, J., Silva, M., Simgen, H., Szyszka, C., Takeda, A., Tan, P. -L., Thers, D., Toschi, F., Trinchero, G., Tunnell, C. D., Tönnies, F., Valerius, K., Vecchi, S., Vetter, S., Solar, F. I. Villazon, Volta, G., Weinheimer, C., Weiss, M., Wenz, D., Wittweg, C., Wu, V. H. S., Xing, Y., Xu, D., Xu, Z., Yamashita, M., Yang, L., Ye, J., Yuan, L., Zavattini, G., and Zhong, M.

Subjects
High Energy Physics - Experiment
Abstract

We search for dark matter (DM) with a mass [3,12] $\mathrm{GeV} / c^2$ using an exposure of 3.51 $\mathrm{t} \times \mathrm{y}$ with the XENONnT experiment. We consider spin-independent, spin-dependent, momentum-dependent, mirror DM, and self-interacting DM with a light mediator coupling to Standard Model particles. Using a lowered energy threshold compared to the previous WIMP search, a blind analysis of [0.5, 5.0] $\mathrm{keV}$ nuclear recoil events reveals no significant signal excess over the background. XENONnT excludes spin-independent DM-nucleon cross sections $>2.5 \times 10^{-45} \mathrm{~cm}^2$ at $90 \%$ confidence level for 6 $\mathrm{GeV} / c^2$ DM. The solar ${ }^8 \mathrm{B}$ neutrino coherent elastic neutrino-nucleus scattering background accounts for approximately half of the background in the signal region. In the considered mass range, the DM sensitivity approaches the 'neutrino fog', the limitation where neutrinos produce a signal that is indistinguishable from that of light DM-xenon nucleus scattering.

Published
2024

7. XENONnT Analysis: Signal Reconstruction, Calibration and Event Selection

Author

XENON Collaboration, Aprile, E., Aalbers, J., Abe, K., Maouloud, S. Ahmed, Althueser, L., Andrieu, B., Angelino, E., Angevaare, J. R., Martin, D. Antón, Arneodo, F., Baudis, L., Bazyk, M., Bellagamba, L., Biondi, R., Bismark, A., Boese, K., Brown, A., Bruno, G., Budnik, R., Cardoso, J. M. R., Chávez, A. P. Cimental, Colijn, A. P., Conrad, J., Cuenca-García, J. J., D'Andrea, V., Garcia, L. C. Daniel, Decowski, M. P., Deisting, A., Di Donato, C., Di Gangi, P., Diglio, S., Eitel, K., Elykov, A., Ferella, A. D., Ferrari, C., Fischer, H., Flehmke, T., Flierman, M., Fulgione, W., Fuselli, C., Gaemers, P., Gaior, R., Galloway, M., Gao, F., Ghosh, S., Giacomobono, R., Glade-Beucke, R., Grandi, L., Grigat, J., Guan, H., Guida, M., Gyoergy, P., Hammann, R., Higuera, A., Hils, C., Hoetzsch, L., Hood, N. F., Iacovacci, M., Itow, Y., Jakob, J., Joerg, F., Kaminaga, Y., Kara, M., Kavrigin, P., Kazama, S., Kobayashi, M., Koke, D., Kopec, A., Kuger, F., Landsman, H., Lang, R. F., Levinson, L., Li, I., Li, S., Liang, S., Lin, Y. -T., Lindemann, S., Lindner, M., Liu, K., Loizeau, J., Lombardi, F., Long, J., Lopes, J. A. M., Luce, T., Ma, Y., Macolino, C., Mahlstedt, J., Mancuso, A., Manenti, L., Marignetti, F., Undagoitia, T. Marrodán, Martens, K., Masbou, J., Masson, E., Mastroianni, S., Melchiorre, A., Merz, J., Messina, M., Michael, A., Miuchi, K., Molinario, A., Moriyama, S., Morå, K., Mosbacher, Y., Murra, M., Müller, J., Ni, K., Oberlack, U., Paetsch, B., Pan, Y., Pellegrini, Q., Peres, R., Peters, C., Pienaar, J., Pierre, M., Plante, G., Pollmann, T. R., Principe, L., Qi, J., Qin, J., García, D. Ramírez, Rajado, M., Singh, R., Sanchez, L., Santos, J. M. F. dos, Sarnoff, I., Sartorelli, G., Schreiner, J., Schulte, D., Schulte, P., Eißing, H. Schulze, Schumann, M., Lavina, L. Scotto, Selvi, M., Semeria, F., Shagin, P., Shi, S., Shi, J., Silva, M., Simgen, H., Takeda, A., Tan, P. -L., Terliuk, A., Thers, D., Toschi, F., Trinchero, G., Tunnell, C. D., Tönnies, F., Valerius, K., Vecchi, S., Vetter, S., Solar, F. I. Villazon, Volta, G., Weinheimer, C., Weiss, M., Wenz, D., Wittweg, C., Wu, V. H. S., Xing, Y., Xu, D., Xu, Z., Yamashita, M., Yang, L., Ye, J., Yuan, L., Zavattini, G., and Zhong, M.

Subjects
High Energy Physics - Experiment, Physics - Data Analysis, Statistics and Probability
Abstract

The XENONnT experiment, located at the INFN Laboratori Nazionali del Gran Sasso, Italy, features a 5.9 tonne liquid xenon time projection chamber surrounded by an instrumented neutron veto, all of which is housed within a muon veto water tank. Due to extensive shielding and advanced purification to mitigate natural radioactivity, an exceptionally low background level of (15.8 $\pm$ 1.3) events/(tonne$\cdot$year$\cdot$keV) in the (1, 30) keV region is reached in the inner part of the TPC. XENONnT is thus sensitive to a wide range of rare phenomena related to Dark Matter and Neutrino interactions, both within and beyond the Standard Model of particle physics, with a focus on the direct detection of Dark Matter in the form of weakly interacting massive particles (WIMPs). From May 2021 to December 2021, XENONnT accumulated data in rare-event search mode with a total exposure of one tonne $\cdot$ year. This paper provides a detailed description of the signal reconstruction methods, event selection procedure, and detector response calibration, as well as an overview of the detector performance in this time frame. This work establishes the foundational framework for the `blind analysis' methodology we are using when reporting XENONnT physics results., Comment: 27 pages, 23 figures

Published
2024

8. Sequential Discrete Action Selection via Blocking Conditions and Resolutions

Author

Hoffmeister, Liam Merz, Scassellati, Brian, and Rakita, Daniel

Subjects
Computer Science - Robotics
Abstract

In this work, we introduce a strategy that frames the sequential action selection problem for robots in terms of resolving \textit{blocking conditions}, i.e., situations that impede progress on an action en route to a goal. This strategy allows a robot to make one-at-a-time decisions that take in pertinent contextual information and swiftly adapt and react to current situations. We present a first instantiation of this strategy that combines a state-transition graph and a zero-shot Large Language Model (LLM). The state-transition graph tracks which previously attempted actions are currently blocked and which candidate actions may resolve existing blocking conditions. This information from the state-transition graph is used to automatically generate a prompt for the LLM, which then uses the given context and set of possible actions to select a single action to try next. This selection process is iterative, with each chosen and executed action further refining the state-transition graph, continuing until the agent either fulfills the goal or encounters a termination condition. We demonstrate the effectiveness of our approach by comparing it to various LLM and traditional task-planning methods in a testbed of simulation experiments. We discuss the implications of our work based on our results.

Published
2024

9. The Blending ToolKit: A simulation framework for evaluation of galaxy detection and deblending

Author

Mendoza, Ismael, Torchylo, Andrii, Sainrat, Thomas, Guinot, Axel, Boucaud, Alexandre, Paillassa, Maxime, Avestruz, Camille, Adari, Prakruth, Aubourg, Eric, Biswas, Biswajit, Buchanan, James, Burchat, Patricia, Doux, Cyrille, Joseph, Remy, Kamath, Sowmya, Malz, Alex I., Merz, Grant, Miyatake, Hironao, Roucelle, Cécile, Zhang, Tianqing, and Collaboration, the LSST Dark Energy Science

Subjects
Astrophysics - Instrumentation and Methods for Astrophysics, Astrophysics - Cosmology and Nongalactic Astrophysics
Abstract

We present an open source Python library for simulating overlapping (i.e., blended) images of galaxies and performing self-consistent comparisons of detection and deblending algorithms based on a suite of metrics. The package, named Blending Toolkit (BTK), serves as a modular, flexible, easy-to-install, and simple-to-use interface for exploring and analyzing systematic effects related to blended galaxies in cosmological surveys such as the Vera Rubin Observatory Legacy Survey of Space and Time (LSST). BTK has three main components: (1) a set of modules that perform fast image simulations of blended galaxies, using the open source image simulation package GalSim; (2) a module that standardizes the inputs and outputs of existing deblending algorithms; (3) a library of deblending metrics commonly defined in the galaxy deblending literature. In combination, these modules allow researchers to explore the impacts of galaxy blending in cosmological surveys. Additionally, BTK provides researchers who are developing a new deblending algorithm a framework to evaluate algorithm performance and make principled comparisons with existing deblenders. BTK includes a suite of tutorials and comprehensive documentation. The source code is publicly available on GitHub at https://github.com/LSSTDESC/BlendingToolKit., Comment: 15 pages, 9 figures, 2 tables

Published
2024

10. Hardy perturbations of subordinated Bessel heat kernels

Author

Bogdan, Krzysztof, Jakubowski, Tomasz, and Merz, Konstantin

Subjects
Mathematics - Analysis of PDEs, Mathematical Physics, Mathematics - Functional Analysis, Mathematics - Probability
Abstract

Motivated by the spectral theory of relativistic atoms, we prove matching upper and lower bounds for the transition density of Hardy perturbations of subordinated Bessel heat kernels. The analysis is based on suitable supermedian functions, in particular invariant functions., Comment: 59 pages

Published
2024

11. Improved Robustness for Deep Learning-based Segmentation of Multi-Center Myocardial Perfusion MRI Datasets Using Data Adaptive Uncertainty-guided Space-time Analysis

Author

Yalcinkaya, Dilek M., Youssef, Khalid, Heydari, Bobak, Wei, Janet, Merz, Noel Bairey, Judd, Robert, Dharmakumar, Rohan, Simonetti, Orlando P., Weinsaft, Jonathan W., Raman, Subha V., and Sharif, Behzad

Subjects
Electrical Engineering and Systems Science - Image and Video Processing, Computer Science - Computer Vision and Pattern Recognition, Computer Science - Machine Learning, Physics - Medical Physics
Abstract

Background. Fully automatic analysis of myocardial perfusion MRI datasets enables rapid and objective reporting of stress/rest studies in patients with suspected ischemic heart disease. Developing deep learning techniques that can analyze multi-center datasets despite limited training data and variations in software and hardware is an ongoing challenge. Methods. Datasets from 3 medical centers acquired at 3T (n = 150 subjects) were included: an internal dataset (inD; n = 95) and two external datasets (exDs; n = 55) used for evaluating the robustness of the trained deep neural network (DNN) models against differences in pulse sequence (exD-1) and scanner vendor (exD-2). A subset of inD (n = 85) was used for training/validation of a pool of DNNs for segmentation, all using the same spatiotemporal U-Net architecture and hyperparameters but with different parameter initializations. We employed a space-time sliding-patch analysis approach that automatically yields a pixel-wise "uncertainty map" as a byproduct of the segmentation process. In our approach, a given test case is segmented by all members of the DNN pool and the resulting uncertainty maps are leveraged to automatically select the "best" one among the pool of solutions. Results. The proposed DAUGS analysis approach performed similarly to the established approach on the internal dataset (p = n.s.) whereas it significantly outperformed on the external datasets (p < 0.005 for exD-1 and exD-2). Moreover, the number of image series with "failed" segmentation was significantly lower for the proposed vs. the established approach (4.3% vs. 17.1%, p < 0.0005). Conclusions. The proposed DAUGS analysis approach has the potential to improve the robustness of deep learning methods for segmentation of multi-center stress perfusion datasets with variations in the choice of pulse sequence, site location or scanner vendor., Comment: Accepted for publication in JCMR, 2024

Published
2024

12. First Measurement of Solar $^8$B Neutrinos via Coherent Elastic Neutrino-Nucleus Scattering with XENONnT

Author

Aprile, E., Aalbers, J., Abe, K., Maouloud, S. Ahmed, Althueser, L., Andrieu, B., Angelino, E., Martin, D. Antón, Arneodo, F., Baudis, L., Bazyk, M., Bellagamba, L., Biondi, R., Bismark, A., Boese, K., Brown, A., Bruno, G., Budnik, R., Cai, C., Capelli, C., Cardoso, J. M. R., Chávez, A. P. Cimental, Colijn, A. P., Conrad, J., Cuenca-García, J. J., D'Andrea, V., Garcia, L. C. Daniel, Decowski, M. P., Deisting, A., Di Donato, C., Di Gangi, P., Diglio, S., Eitel, K., Elykov, A., Ferella, A. D., Ferrari, C., Fischer, H., Flehmke, T., Flierman, M., Fulgione, W., Fuselli, C., Gaemers, P., Gaior, R., Galloway, M., Gao, F., Ghosh, S., Giacomobono, R., Glade-Beucke, R., Grandi, L., Grigat, J., Guan, H., Guida, M., Gyorgy, P., Hammann, R., Higuera, A., Hils, C., Hoetzsch, L., Hood, N. F., Iacovacci, M., Itow, Y., Jakob, J., Joerg, F., Kaminaga, Y., Kara, M., Kavrigin, P., Kazama, S., Kobayashi, M., Koke, D., Kopec, A., Kuger, F., Landsman, H., Lang, R. F., Levinson, L., Li, I., Li, S., Liang, S., Lin, Y. -T., Lindemann, S., Lindner, M., Liu, K., Liu, M., Loizeau, J., Lombardi, F., Long, J., Lopes, J. A. M., Luce, T., Ma, Y., Macolino, C., Mahlstedt, J., Mancuso, A., Manenti, L., Marignetti, F., Undagoitia, T. Marrodán, Martens, K., Masbou, J., Masson, E., Mastroianni, S., Melchiorre, A., Merz, J., Messina, M., Michael, A., Miuchi, K., Molinario, A., Moriyama, S., Morå, K., Mosbacher, Y., Murra, M., Müller, J., Ni, K., Oberlack, U., Paetsch, B., Pan, Y., Pellegrini, Q., Peres, R., Peters, C., Pienaar, J., Pierre, M., Plante, G., Pollmann, T. R., Principe, L., Qi, J., Qin, J., García, D. Ramírez, Rajado, M., Singh, R., Sanchez, L., Santos, J. M. F. dos, Sarnoff, I., Sartorelli, G., Schreiner, J., Schulte, P., Eißing, H. Schulze, Schumann, M., Lavina, L. Scotto, Selvi, M., Semeria, F., Shagin, P., Shi, S., Shi, J., Silva, M., Simgen, H., Takeda, A., Tan, P. -L., Thers, D., Toschi, F., Trinchero, G., Tunnell, C. D., Tönnies, F., Valerius, K., Vecchi, S., Vetter, S., Solar, F. I. Villazon, Volta, G., Weinheimer, C., Weiss, M., Wenz, D., Wittweg, C., Wu, V. H. S., Xing, Y., Xu, D., Xu, Z., Yamashita, M., Yang, L., Ye, J., Yuan, L., Zavattini, G., and Zhong, M.

Subjects
Nuclear Experiment, Astrophysics - Solar and Stellar Astrophysics, High Energy Physics - Experiment, Physics - Instrumentation and Detectors
Abstract

We present the first measurement of nuclear recoils from solar $^8$B neutrinos via coherent elastic neutrino-nucleus scattering with the XENONnT dark matter experiment. The central detector of XENONnT is a low-background, two-phase time projection chamber with a 5.9\,t sensitive liquid xenon target. A blind analysis with an exposure of 3.51\,t$\times$y resulted in 37 observed events above 0.5\,keV, with ($26.4^{+1.4}_{-1.3}$) events expected from backgrounds. The background-only hypothesis is rejected with a statistical significance of 2.73\,$\sigma$. The measured $^8$B solar neutrino flux of $(4.7_{-2.3}^{+3.6})\times 10^6\,\mathrm{cm}^{-2}\mathrm{s}^{-1}$ is consistent with results from dedicated solar neutrino experiments. The measured neutrino flux-weighted CE$\nu$NS cross-section on Xe of $(1.1^{+0.8}_{-0.5})\times10^{-39}\,\mathrm{cm}^2$ is consistent with the Standard Model prediction. This is the first direct measurement of nuclear recoils from solar neutrinos with a dark matter detector.

Published
2024

13. The need to implement FAIR principles in biomolecular simulations

Author

Amaro, Rommie, Åqvist, Johan, Bahar, Ivet, Battistini, Federica, Bellaiche, Adam, Beltran, Daniel, Biggin, Philip C., Bonomi, Massimiliano, Bowman, Gregory R., Bryce, Richard, Bussi, Giovanni, Carloni, Paolo, Case, David, Cavalli, Andrea, Chang, Chie-En A., Cheatham III, Thomas E., Cheung, Margaret S., Chipot, Cris, Chong, Lillian T., Choudhary, Preeti, Cisneros, Gerardo Andres, Clementi, Cecilia, Collepardo-Guevara, Rosana, Coveney, Peter, Covino, Roberto, Crawford, T. Daniel, Peraro, Matteo Dal, de Groot, Bert, Delemotte, Lucie, De Vivo, Marco, Essex, Jonathan, Fraternali, Franca, Gao, Jiali, Gelpí, Josep Lluís, Gervasio, Francesco Luigi, Gonzalez-Nilo, Fernando Danilo, Grubmüller, Helmut, Guenza, Marina, Guzman, Horacio V., Harris, Sarah, Head-Gordon, Teresa, Hernandez, Rigoberto, Hospital, Adam, Huang, Niu, Huang, Xuhui, Hummer, Gerhard, Iglesias-Fernández, Javier, Jensen, Jan H., Jha, Shantenu, Jiao, Wanting, Jorgensen, William L., Kamerlin, Shina Caroline Lynn, Khalid, Syma, Laughton, Charles, Levitt, Michael, Limongelli, Vittorio, Lindahl, Erik, Lindorff-Larsen, Kresten, Loverde, Sharon, Lundborg, Magnus, Luo, Yun Lyna, Luque, Francisco Javier, Lynch, Charlotte I., MacKerell, Alexander, Magistrato, Alessandra, Marrink, Siewert J., Martin, Hugh, McCammon, J. Andrew, Merz, Kenneth, Moliner, Vicent, Mulholland, Adrian, Murad, Sohail, Naganathan, Athi N., Nangia, Shikha, Noe, Frank, Noy, Agnes, Oláh, Julianna, O'Mara, Megan, Ondrechen, Mary Jo, Onuchic, José N., Onufriev, Alexey, Osuna, Silvia, Panchenko, Anna R., Pantano, Sergio, Parish, Carol, Parrinello, Michele, Perez, Alberto, Perez-Acle, Tomas, Perilla, Juan R., Pettitt, B. Montgomery, Pietropalo, Adriana, Piquemal, Jean-Philip, Poma, Adolfo, Praprotnik, Matej, Ramos, Maria J., Ren, Pengyu, Reuter, Nathalie, Roitberg, Adrian, Rosta, Edina, Rovira, Carme, Roux, Benoit, Röthlisberger, Ursula, Sanbonmatsu, Karissa Y., Schlick, Tamar, Shaytan, Alexey K., Simmerling, Carlos, Smith, Jeremy C., Sugita, Yuji, Świderek, Katarzyna, Taiji, Makoto, Tao, Peng, Tikhonova, Irina G., Tirado-Rives, Julian, Tunón, Inaki, Van Der Kamp, Marc W., Van der Spoel, David, Velankar, Sameer, Voth, Gregory A., Wade, Rebecca, Warshel, Ariel, Welborn, Valerie Vaissier, Wetmore, Stacey, Wong, Chung F., Yang, Lee-Wei, Zacharias, Martin, and Orozco, Modesto

Subjects
Quantitative Biology - Biomolecules
Abstract

This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necessity of a collaborative effort to create, establish, and sustain a database that allows findability, accessibility, interoperability, and reusability of molecular dynamics simulation data. Such a development would democratize the field and significantly improve the impact of MD simulations on life science research. This will transform our working paradigm, pushing the field to a new frontier. We invite you to support our initiative at the MDDB community (https://mddbr.eu/community/)

Published
2024

14. On the Value of PHH3 for Mitotic Figure Detection on H&E-stained Images

Author

Ganz, Jonathan, Marzahl, Christian, Ammeling, Jonas, Richter, Barbara, Puget, Chloé, Denk, Daniela, Demeter, Elena A., Tabaran, Flaviu A., Wasinger, Gabriel, Lipnik, Karoline, Tecilla, Marco, Valentine, Matthew J., Dark, Michael J., Abele, Niklas, Bolfa, Pompei, Erber, Ramona, Klopfleisch, Robert, Merz, Sophie, Donovan, Taryn A., Jabari, Samir, Bertram, Christof A., Breininger, Katharina, and Aubreville, Marc

Subjects
Computer Science - Computer Vision and Pattern Recognition, Quantitative Biology - Quantitative Methods
Abstract

The count of mitotic figures (MFs) observed in hematoxylin and eosin (H&E)-stained slides is an important prognostic marker as it is a measure for tumor cell proliferation. However, the identification of MFs has a known low inter-rater agreement. Deep learning algorithms can standardize this task, but they require large amounts of annotated data for training and validation. Furthermore, label noise introduced during the annotation process may impede the algorithm's performance. Unlike H&E, the mitosis-specific antibody phospho-histone H3 (PHH3) specifically highlights MFs. Counting MFs on slides stained against PHH3 leads to higher agreement among raters and has therefore recently been used as a ground truth for the annotation of MFs in H&E. However, as PHH3 facilitates the recognition of cells indistinguishable from H&E stain alone, the use of this ground truth could potentially introduce noise into the H&E-related dataset, impacting model performance. This study analyzes the impact of PHH3-assisted MF annotation on inter-rater reliability and object level agreement through an extensive multi-rater experiment. We found that the annotators' object-level agreement increased when using PHH3-assisted labeling. Subsequently, MF detectors were evaluated on the resulting datasets to investigate the influence of PHH3-assisted labeling on the models' performance. Additionally, a novel dual-stain MF detector was developed to investigate the interpretation-shift of PHH3-assisted labels used in H&E, which clearly outperformed single-stain detectors. However, the PHH3-assisted labels did not have a positive effect on solely H&E-based models. The high performance of our dual-input detector reveals an information mismatch between the H&E and PHH3-stained images as the cause of this effect., Comment: 10 pages, 5 figures, 1 Table

Published
2024
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15. The Alexander and Markov theorems for strongly involutive links

Author

Merz, Alice

Subjects
Mathematics - Geometric Topology, 57K10
Abstract

The Alexander theorem (1923) and the Markov theorem (1936) are two classical results in knot theory that show respectively that every link is the closure of a braid and that braids that have the same closure are related by a finite number of operations called Markov moves. This paper presents specialized versions of these two classical theorems for a class of links in S3 preserved by an involution, that we call strongly involutive links. When connected, these links are known as strongly invertible knots, and have been extensively studied. We develop an equivariant closure map that, given two palindromic braids, produces a strongly involutive link. We demonstrate that this map is surjective up to equivalence of strongly involutive links. Furthermore, we establish that pairs of palindromic braids that have the same equivariant closure are related by an equivariant version of the original Markov moves., Comment: 60 pages, 61 figures, 1 table. Comments are welcome!

Published
2024

16. Predicting Progression Events in Multiple Myeloma from Routine Blood Work

Author

Ferle, Maximilian, Grieb, Nora, Kreuz, Markus, Platzbecker, Uwe, Neumuth, Thomas, Reiche, Kristin, Oeser, Alexander, and Merz, Maximilian

Subjects
Statistics - Applications, Quantitative Biology - Quantitative Methods
Abstract

The ability to accurately predict disease progression is paramount for optimizing multiple myeloma patient care. This study introduces a hybrid neural network architecture, combining Long Short-Term Memory networks with a Conditional Restricted Boltzmann Machine, to predict future blood work of affected patients from a series of historical laboratory results. We demonstrate that our model can replicate the statistical moments of the time series ($0.95~\pm~0.01~\geq~R^2~\geq~0.83~\pm~0.03$) and forecast future blood work features with high correlation to actual patient data ($0.92\pm0.02~\geq~r~\geq~0.52~\pm~0.09$). Subsequently, a second Long Short-Term Memory network is employed to detect and annotate disease progression events within the forecasted blood work time series. We show that these annotations enable the prediction of progression events with significant reliability (AUROC$~=~0.88~\pm~0.01$), up to 12 months in advance (AUROC($t+12~$mos)$~=0.65~\pm~0.01$). Our system is designed in a modular fashion, featuring separate entities for forecasting and progression event annotation. This structure not only enhances interpretability but also facilitates the integration of additional modules to perform subsequent operations on the generated outputs. Our approach utilizes a minimal set of routine blood work measurements, which avoids the need for expensive or resource-intensive tests and ensures accessibility of the system in clinical routine. This capability allows for individualized risk assessment and making informed treatment decisions tailored to a patient's unique disease kinetics. The represented approach contributes to the development of a scalable and cost-effective virtual human twin system for optimized healthcare resource utilization and improved patient outcomes in multiple myeloma care., Comment: 18 pages, 8 figures, 4, tables

Published
2024

17. Transforming the Bootstrap: Using Transformers to Compute Scattering Amplitudes in Planar N = 4 Super Yang-Mills Theory

Author

Cai, Tianji, Merz, Garrett W., Charton, François, Nolte, Niklas, Wilhelm, Matthias, Cranmer, Kyle, and Dixon, Lance J.

Subjects
Computer Science - Machine Learning, Computer Science - Symbolic Computation, High Energy Physics - Phenomenology, High Energy Physics - Theory, Statistics - Machine Learning
Abstract

We pursue the use of deep learning methods to improve state-of-the-art computations in theoretical high-energy physics. Planar N = 4 Super Yang-Mills theory is a close cousin to the theory that describes Higgs boson production at the Large Hadron Collider; its scattering amplitudes are large mathematical expressions containing integer coefficients. In this paper, we apply Transformers to predict these coefficients. The problem can be formulated in a language-like representation amenable to standard cross-entropy training objectives. We design two related experiments and show that the model achieves high accuracy (> 98%) on both tasks. Our work shows that Transformers can be applied successfully to problems in theoretical physics that require exact solutions., Comment: 26+10 pages, 9 figures, 7 tables, application of machine learning aimed at physics and machine learning audience; v2: clarifications added, matches published version

Published
2024
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18. Anomalous Nernst effect in the noncollinear antiferromagnet Mn$_5$Si$_3$

Author

Sürgers, Christoph, Fischer, Gerda, Campos, Warlley H., Hellenes, Anna Birk, Šmejkal, Libor, Sinova, Jairo, Merz, Michael, Wolf, Thomas, and Wernsdorfer, Wolfgang

Subjects
Condensed Matter - Materials Science
Abstract

Investigating the off-diagonal components of the conductivity and thermoelectric tensor of materials hosting complex antiferromagnetic structures has become a viable method to reveal the effects of topology and chirality on the electronic transport in these systems. In this respect, Mn$_5$Si$_3$ is an interesting metallic compound that exhibits several antiferromagnetic phases below 100 K with different collinear and noncollinear arrangements of Mn magnetic moments. Previous investigations have shown that the transitions between the various phases give rise to large changes of the anomalous Hall effect. Here, we report measurements of the anomalous Nernst effect of Mn$_5$Si$_3$ single crystals. Below 25 K we observe a sign change of the zero-field Nernst signal with a concomitant decrease of the Hall signal and a gradual reduction of the remanent magnetization which we attribute to a subtle rearrangement of the magnetic moment configuration at low temperatures., Comment: 9 pages, 6 figures

Published
2024
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19. Anomalous phonon Gr\'uneisen parameters in semiconductor Ta$_2$NiS$_5$

Author

Ye, Mai, Lacmann, Tom, Frachet, Mehdi, Vinograd, Igor, Garbarino, Gaston, Maraytta, Nour, Merz, Michael, Heid, Rolf, Haghighirad, Amir-Abbas, and Tacon, Matthieu Le

Subjects
Condensed Matter - Strongly Correlated Electrons, Condensed Matter - Materials Science
Abstract

Strain tuning is a powerful experimental method in probing correlated electron systems. Here we study the strain response of the lattice dynamics and electronic structure in semiconductor Ta$_2$NiS$_5$ by polarization-resolved Raman spectroscopy. We observe an increase of the size of the direct semiconducting band gap. Although the majority of the optical phonons show only marginal dependence to applied strain, the frequency of the two B$_{2g}$ phonon modes, which have quadrupolar symmetry and already anomalously soften on cooling under zero strain, increases significantly with tensile strain along the $a$ axis. The corresponding Gr\"uneisen parameters are unusually large in magnitude and negative in sign. These effects are well captured by first-principles density functional theory calculations and indicate close proximity of Ta$_2$NiS$_5$ to a structural instability, similar to that encountered in excitonic insulator candidate Ta$_2$NiSe$_5$.

Published
2024
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20. Validating Traces of Distributed Programs Against TLA+ Specifications

Author

Cirstea, Horatiu, Kuppe, Markus A., Loillier, Benjamin, and Merz, Stephan

Subjects
Computer Science - Programming Languages, Computer Science - Software Engineering
Abstract

TLA+ is a formal language for specifying systems, including distributed algorithms, that is supported by powerful verification tools. In this work we present a framework for relating traces of distributed programs to high-level specifications written in TLA+. The problem is reduced to a constrained model checking problem, realized using the TLC model checker. Our framework consists of an API for instrumenting Java programs in order to record traces of executions, of a collection of TLA+ operators that are used for relating those traces to specifications, and of scripts for running the model checker. Crucially, traces only contain updates to specification variables rather than full values, and developers may choose to trace only certain variables. We have applied our approach to several distributed programs, detecting discrepancies between the specifications and the implementations in all cases. We discuss reasons for these discrepancies, best practices for instrumenting programs, and how to interpret the verdict produced by TLC.

Published
2024

21. Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms

Author

Kokott, Sebastian, Merz, Florian, Yao, Yi, Carbogno, Christian, Rossi, Mariana, Havu, Ville, Rampp, Markus, Scheffler, Matthias, and Blum, Volker

Subjects
Condensed Matter - Materials Science
Abstract

Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing some deficiencies of computationally cheaper, frequently used semilocal DFAs. However, the computational bottleneck of hybrid DFAs is the evaluation of the non-local exact exchange contribution, which is the limiting factor for the application of the method for large-scale simulations. In this work, we present a drastically optimized resolution-of-identity-based real-space implementation of the exact exchange evaluation for both non-periodic and periodic boundary conditions in the all-electron code FHI-aims, targeting high-performance CPU compute clusters. The introduction of several new refined Message Passing Interface (MPI) parallelization layers and shared memory arrays according to the MPI-3 standard were the key components of the optimization. We demonstrate significant improvements of memory and performance efficiency, scalability, and workload distribution, extending the reach of hybrid DFAs to simulation sizes beyond ten thousand atoms. As a necessary byproduct of this work, other code parts in FHI-aims have been optimized as well, e.g., the computation of the Hartree potential and the evaluation of the force and stress components. We benchmark the performance and scaling of the hybrid DFA based simulations for a broad range of chemical systems, including hybrid organic-inorganic perovskites, organic crystals and ice crystals with up to 30,576 atoms (101,920 electrons described by 244,608 basis functions).

Published
2024
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24. First interim results from FINE-REAL: a prospective, non-interventional, phase 4 study providing insights into the use and safety of finerenone in a routine clinical setting

Author

Nicholas, Susanne B., Correa-Rotter, Ricardo, Desai, Nihar R., Guo, Lixin, Navaneethan, Sankar D., Pantalone, Kevin M., Wanner, Christoph, Hamacher, Stefanie, Fatoba, Samuel T., Horvat-Broecker, Andrea, Garreta-Rufas, Antonio, Gay, Alain, Merz, Martin, and Wheeler, David C.

Published
2024
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25. Single-cell multiomic dissection of response and resistance to chimeric antigen receptor T cells against BCMA in relapsed multiple myeloma

Author

Rade, Michael, Grieb, Nora, Weiss, Ronald, Sia, Jaren, Fischer, Luise, Born, Patrick, Boldt, Andreas, Fricke, Stephan, Franz, Paul, Scolnick, Jonathan, Venkatraman, Lakshmi, Xu, Stacy, Kloetzer, Christina, Heyn, Simone, Kubasch, Anne Sophie, Baber, Ronny, Wang, Song Yau, Bach, Enrica, Hoffmann, Sandra, Ussmann, Jule, Schetschorke, Birthe, Hell, Saskia, Schwind, Sebastian, Metzeler, Klaus H., Herling, Marco, Jentzsch, Madlen, Franke, Georg-Nikolaus, Sack, Ulrich, Köhl, Ulrike, Platzbecker, Uwe, Reiche, Kristin, Vucinic, Vladan, and Merz, Maximilian

Published
2024
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26. Roadmap on Data-Centric Materials Science

Author

Bauer, Stefan, Benner, Peter, Bereau, Tristan, Blum, Volker, Boley, Mario, Carbogno, Christian, Catlow, C. Richard A., Dehm, Gerhard, Eibl, Sebastian, Ernstorfer, Ralph, Fekete, Ádám, Foppa, Lucas, Fratzl, Peter, Freysoldt, Christoph, Gault, Baptiste, Ghiringhelli, Luca M., Giri, Sajal K., Gladyshev, Anton, Goyal, Pawan, Hattrick-Simpers, Jason, Kabalan, Lara, Karpov, Petr, Khorrami, Mohammad S., Koch, Christoph, Kokott, Sebastian, Kosch, Thomas, Kowalec, Igor, Kremer, Kurt, Leitherer, Andreas, Li, Yue, Liebscher, Christian H., Logsdail, Andrew J., Lu, Zhongwei, Luong, Felix, Marek, Andreas, Merz, Florian, Mianroodi, Jaber R., Neugebauer, Jörg, Pei, Zongrui, Purcell, Thomas A. R., Raabe, Dierk, Rampp, Markus, Rossi, Mariana, Rost, Jan-Michael, Saal, James, Saalmann, Ulf, Sasidhar, Kasturi Narasimha, Saxena, Alaukik, Sbailò, Luigi, Scheidgen, Markus, Schloz, Marcel, Schmidt, Daniel F., Teshuva, Simon, Trunschke, Annette, Wei, Ye, Weikum, Gerhard, Xian, R. Patrick, Yao, Yi, Yin, Junqi, Zhao, Meng, and Scheffler, Matthias

Subjects
Condensed Matter - Materials Science, Physics - Data Analysis, Statistics and Probability
Abstract

Science is and always has been based on data, but the terms "data-centric" and the "4th paradigm of" materials research indicate a radical change in how information is retrieved, handled and research is performed. It signifies a transformative shift towards managing vast data collections, digital repositories, and innovative data analytics methods. The integration of Artificial Intelligence (AI) and its subset Machine Learning (ML), has become pivotal in addressing all these challenges. This Roadmap on Data-Centric Materials Science explores fundamental concepts and methodologies, illustrating diverse applications in electronic-structure theory, soft matter theory, microstructure research, and experimental techniques like photoemission, atom probe tomography, and electron microscopy. While the roadmap delves into specific areas within the broad interdisciplinary field of materials science, the provided examples elucidate key concepts applicable to a wider range of topics. The discussed instances offer insights into addressing the multifaceted challenges encountered in contemporary materials research., Comment: Review, outlook, roadmap, perspective

Published
2024

27. Producing Plankton Classifiers that are Robust to Dataset Shift

Author

Chen, Cheng, Kyathanahally, Sreenath, Reyes, Marta, Merkli, Stefanie, Merz, Ewa, Francazi, Emanuele, Hoege, Marvin, Pomati, Francesco, and Baity-Jesi, Marco

Subjects
Computer Science - Computer Vision and Pattern Recognition, Computer Science - Machine Learning
Abstract

Modern plankton high-throughput monitoring relies on deep learning classifiers for species recognition in water ecosystems. Despite satisfactory nominal performances, a significant challenge arises from Dataset Shift, which causes performances to drop during deployment. In our study, we integrate the ZooLake dataset with manually-annotated images from 10 independent days of deployment, serving as test cells to benchmark Out-Of-Dataset (OOD) performances. Our analysis reveals instances where classifiers, initially performing well in In-Dataset conditions, encounter notable failures in practical scenarios. For example, a MobileNet with a 92% nominal test accuracy shows a 77% OOD accuracy. We systematically investigate conditions leading to OOD performance drops and propose a preemptive assessment method to identify potential pitfalls when classifying new data, and pinpoint features in OOD images that adversely impact classification. We present a three-step pipeline: (i) identifying OOD degradation compared to nominal test performance, (ii) conducting a diagnostic analysis of degradation causes, and (iii) providing solutions. We find that ensembles of BEiT vision transformers, with targeted augmentations addressing OOD robustness, geometric ensembling, and rotation-based test-time augmentation, constitute the most robust model, which we call BEsT model. It achieves an 83% OOD accuracy, with errors concentrated on container classes. Moreover, it exhibits lower sensitivity to dataset shift, and reproduces well the plankton abundances. Our proposed pipeline is applicable to generic plankton classifiers, contingent on the availability of suitable test cells. By identifying critical shortcomings and offering practical procedures to fortify models against dataset shift, our study contributes to the development of more reliable plankton classification technologies.

Published
2024

28. COOL-LAMPS. VII. Quantifying Strong-lens Scaling Relations with 177 Cluster-scale Gravitational Lenses in DECaLS

Author

Mork, Simon D., Gladders, Michael D., Khullar, Gourav, Sharon, Keren, Chicoine, Nathalie, Cloonan, Aidan P., Dahle, Håkon, Garza, Diego, Glusman, Rowen, Gozman, Katya, Horwath, Gabriela, Levine, Benjamin C., Liang, Olina, Mahronic, Daniel, Manwadkar, Viraj, Martinez, Michael N., Masegian, Alexandra, Acuña, Owen S. Matthews, Merz, Kaiya, Pan, Yue, Sanchez, Jorge A., Sierra, Isaac, Stein, Daniel J. Kavin, Sukay, Ezra, Tamargo-Arizmendi, Marcos, Tavangar, Kiyan, Tu, Ruoyang, Wagner, Grace, Zaborowski, Erik A., and Zhang, Yunchong

Subjects
Astrophysics - Astrophysics of Galaxies
Abstract

We compute parametric measurements of the Einstein-radius-enclosed total mass for 177 cluster-scale strong gravitational lenses identified by the ChicagO Optically-selected Lenses Located At the Margins of Public Surveys (COOL-LAMPS) collaboration with lens redshifts ranging from $0.2 \lessapprox z \lessapprox 1.0$ using only two measured parameters in each lensing system: the Einstein radius, and the brightest-cluster-galaxy (BCG) redshift. We then constrain the Einstein-radius-enclosed luminosity and stellar mass by fitting parametric spectral energy distributions (SEDs) with aperture photometry from the Dark Energy Camera Legacy Survey (DECaLS) in the $g$, $r$, and $z$-band Dark Energy Camera (DECam) filters. We find that the BCG redshift, enclosed total mass, and enclosed luminosity are strongly correlated and well described by a planar relationship in 3D space. We also find that the enclosed total mass and stellar mass are correlated with a logarithmic slope of $0.443\pm0.035$, and the enclosed total mass and stellar-to-total mass fraction are correlated with a logarithmic slope of $-0.563\pm0.035$. The correlations described here can be used to validate strong lensing candidates in upcoming imaging surveys -- such as Rubin/Legacy Survey of Space and Time (LSST) -- in which an algorithmic treatment of lensing systems will be needed due to the sheer volume of data these surveys will produce., Comment: 17 pages, 5 figures, 2 tables. Submitted to The Astrophysical Journal. v3: updated authors, formatting, grammar, and references

Published
2024

29. Origin of chirality in transition-metal dichalcogenides

Author

Kim, Kwangrae, Kim, Hyun-Woo J., Ha, Seunghyeok, Kim, Hoon, Kim, Jin-Kwang, Kim, Jaehwon, Kim, Hyunsung, Kwon, Junyoung, Seol, Jihoon, Jung, Saegyeol, Kim, Changyoung, Alatas, Ahmet, Said, Ayman, Merz, Michael, Tacon, Matthieu Le, Bok, Jin Mo, Kim, Ki-Seok, and Kim, B. J.

Subjects
Condensed Matter - Strongly Correlated Electrons
Abstract

Chirality is a ubiquitous phenomenon in which a symmetry between left- and right-handed objects is broken, examples in nature ranging from subatomic particles and molecules to living organisms. In particle physics, the weak force is responsible for the symmetry breaking and parity violation in beta decay, but in condensed matter systems interactions that lead to chirality remain poorly understood. Here, we unravel the mechanism of chiral charge density wave formation in the transition-metal dichalcogenide 1T-TiSe2. Using representation analysis, we show that charge density modulations and ionic displacements, which transform as a continuous scalar field and a vector field on a discrete lattice, respectively, follow different irreducible representations of the space group, despite the fact that they propagate with the same wave-vectors and are strongly coupled to each other. This charge-lattice symmetry frustration is resolved by further breaking of all symmetries not common to both sectors through induced lattice distortions, thus leading to chirality. Our theory is verified using Raman spectroscopy and inelastic x-ray scattering, which reveal that all but translation symmetries are broken at a level not resolved by state-of-the-art diffraction techniques., Comment: 10 pages, 3 figures, 1 table

Published
2023

36. Phenotypic quantification of Nphs1-deficient mice

Author

Schneider, Ronen, Mansour, Bshara, Kolvenbach, Caroline M., Buerger, Florian, Salmanullah, Daanya, Lemberg, Katharina, Merz, Lea M., Mertens, Nils D., Saida, Ken, Yousef, Kirollos, Franken, Gijs A. C., Bao, Aaron, Yu, Seyoung, Hölzel, Selina, Nicolas-Frank, Camille, Steinsapir, Andrew, Goncalves, Kevin A., Shril, Shirlee, and Hildebrandt, Friedhelm

Published
2024
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41. Doping-Induced Electronic and Structural Phase Transition in the Bulk Weyl Semimetal Mo1-xWxTe2

Author

Fedchenko, O., Diekmann, F. K., Russmann, P., Kallmayer, M., Odenbreit, L., Souliou, S. M., Frachet, M., Winkelmann, A., Merz, M., Chernov, S. V., Vasilyev, D., Kutnyakhov, D., Tkach, O., Lytvynenko, Y., Medjanik, K., Schlueter, C., Gloskovskii, A., Peixoto, T. R. F., Hoesch, M., Tacon, M. Le, Mokrousov, Y., Rossnage, K., Schönhense, G., and Elmers, H. -J.

Subjects
Condensed Matter - Materials Science
Abstract

A comprehensive study of the electronic and structural phase transition from 1T` to Td in the bulk Weyl semimetal Mo1-xWxTe2 at different doping concentrations has been carried out using time-of-flight momentum microscopy (including circular and linear dichroism), X-ray photoelectron spectroscopy (XPS), X-ray photoelectron diffraction (XPD), X-ray diffraction (XRD), angle-resolved Raman spectroscopy, transport measurements, density functional theory (DFT) and Kikuchi pattern calculations. High-resolution angle-resolved photoemission spectroscopy (ARPES) at 20 K reveals surface electronic states, which are indicative of topological Fermi arcs. Their dispersion agrees with the position of Weyl points predicted by DFT calculations based on the experimental crystal structure of our samples determined by XRD. Raman spectroscopy confirms the inversion symmetry breaking for the Td -phase, which is a necessary condition for the emergence of topological states. Transport measurements show that increasing the doping concentration from 2 to 9% leads to an increase in the temperature of the phase transition from 1T` to Td from 230 K to 270 K. Magnetoresistance and longitudinal elastoresistance show significantly increased values in the Td -phase due to stimulated inter-pocket electron backscattering. The results demonstrate the close relationship between electronic properties and elastic deformations in MoTe2., Comment: 22 pages, 10 figures

Published
2023

42. Colossal c-axis response and lack of rotational symmetry breaking within the kagome plane of the CsV$_3$Sb$_5$ superconductor

Author

Frachet, Mehdi, Wang, Liran, Xia, Wei, Guo, Yanfeng, He, Mingquan, Maraytta, Nour, Heid, Rolf, Haghighirad, Amir-Abbas, Merz, Michael, Meingast, Christoph, and Hardy, Frederic

Subjects
Condensed Matter - Superconductivity, Condensed Matter - Materials Science, Condensed Matter - Strongly Correlated Electrons
Abstract

The kagome materials AV4$_3$Sb$_5$ (A = K, Rb, Cs) host an intriguing interplay between unconventional superconductivity and charge-density-waves. Here, we investigate CsV$_3$Sb$_5$ by combining high-resolution thermal-expansion, heat-capacity and electrical resistance under strain measurements. We directly unveil that the superconducting and charge-ordered states strongly compete, and that this competition is dramatically influenced by tuning the crystallographic c-axis. In addition, we report the absence of additional bulk phase transitions within the charge-ordered state, notably associated with rotational symmetry-breaking within the kagome planes. This suggests that any breaking of the C$_6$ invariance occurs via different stacking of C$_6$-symmetric kagome patterns. Finally, we find that the charge-density-wave phase exhibits an enhanced A$_{1g}$-symmetric elastoresistance coefficient, whose large increase at low temperature is driven by electronic degrees of freedom.

Published
2023

43. A review and outlook on anionic and cationic redox in Ni-, Li- and Mn-rich layered oxides LiMeO2 (Me = Li, Ni, Co, Mn)

Author

Ying, Bixian, Teng, Zhenjie, Day, Sarah, Porter, Dan, Winter, Martin, Jonas, Adrian, Frenzel, Katja, Mathies, Lena, Beckhoff, Burkhard, Nagel, Peter, Schuppler, Stefan, Merz, Michael, Pfeiffer, Felix, Weiling, Matthias, Baghernejad, Masoud, and Kleiner, Karin

Subjects
Condensed Matter - Materials Science
Abstract

The present work reviews the charge compensation in Ni based layered oxides (LiNi1-xMexO2 with x <= 0.2, Me = Co, Mn, space group R-3m) relating performance parameters to changes in the electronic and crystallographic structure of the cathode materials. Upon charge and discharge two fundamentally different redox mechanisms are observed: At low and medium states of charge (SOCs) charge compensation takes mainly place at oxygen sites while electron density is shifted from the oxygen lattice to nickel (formation of sigma bonds). At high SOCs the shift of electron density from the transition metals to oxygen (formation of pi bonds) enables an additional redox process but also oxygen release from the transition metal host structure and subsequent detrimental reactions. Depending on the Ni:Co:Mn content, both processes lead to characteristic features in the voltage profile of the cathode materials and performance parameters like the capacity, the cycling stability and the open cell voltage become a function of the composition.

Published
2023

44. Nuclear Pleomorphism in Canine Cutaneous Mast Cell Tumors: Comparison of Reproducibility and Prognostic Relevance between Estimates, Manual Morphometry and Algorithmic Morphometry

Author

Haghofer, Andreas, Parlak, Eda, Bartel, Alexander, Donovan, Taryn A., Assenmacher, Charles-Antoine, Bolfa, Pompei, Dark, Michael J., Fuchs-Baumgartinger, Andrea, Klang, Andrea, Jäger, Kathrin, Klopfleisch, Robert, Merz, Sophie, Richter, Barbara, Schulman, F. Yvonne, Janout, Hannah, Ganz, Jonathan, Scharinger, Josef, Aubreville, Marc, Winkler, Stephan M., Kiupel, Matti, and Bertram, Christof A.

Subjects
Computer Science - Computer Vision and Pattern Recognition
Abstract

Variation in nuclear size and shape is an important criterion of malignancy for many tumor types; however, categorical estimates by pathologists have poor reproducibility. Measurements of nuclear characteristics (morphometry) can improve reproducibility, but manual methods are time consuming. The aim of this study was to explore the limitations of estimates and develop alternative morphometric solutions for canine cutaneous mast cell tumors (ccMCT). We assessed the following nuclear evaluation methods for measurement accuracy, reproducibility, and prognostic utility: 1) anisokaryosis (karyomegaly) estimates by 11 pathologists; 2) gold standard manual morphometry of at least 100 nuclei; 3) practicable manual morphometry with stratified sampling of 12 nuclei by 9 pathologists; and 4) automated morphometry using a deep learning-based segmentation algorithm. The study dataset comprised 96 ccMCT with available outcome information. The study dataset comprised 96 ccMCT with available outcome information. Inter-rater reproducibility of karyomegaly estimates was low ($\kappa$ = 0.226), while it was good (ICC = 0.654) for practicable morphometry of the standard deviation (SD) of nuclear size. As compared to gold standard manual morphometry (AUC = 0.839, 95% CI: 0.701 - 0.977), the prognostic value (tumor-specific survival) of SDs of nuclear area for practicable manual morphometry (12 nuclei) and automated morphometry were high with an area under the ROC curve (AUC) of 0.868 (95% CI: 0.737 - 0.991) and 0.943 (95% CI: 0.889 - 0.996), respectively. This study supports the use of manual morphometry with stratified sampling of 12 nuclei and algorithmic morphometry to overcome the poor reproducibility of estimates.

Published
2023
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45. Equivalence of Sobolev norms in Lebesgue spaces for Hardy operators in a half-space

Author

Bui, The Anh and Merz, Konstantin

Subjects
Mathematics - Analysis of PDEs, Mathematics - Classical Analysis and ODEs, Mathematics - Functional Analysis
Abstract

We consider Hardy operators, i.e., homogeneous Schr\"odinger operators consisting of the ordinary or fractional Laplacian in a half-space plus a potential, which only depends on the appropriate power of the distance to the boundary of the half-space. We compare the scales of homogeneous $L^p$-Sobolev spaces generated by these Hardy operators with and without potential with each other. To that end, we prove and use new square function estimates for operators with slowly decaying heat kernels. Our results hold for all admissible coupling constants in the local case and for repulsive potentials in the fractional case, and extend those obtained recently in $L^2$. They also cover attractive potentials in the fractional case, once expected heat kernel estimates are available., Comment: 42 pages

Published
2023

46. Cryo-EM structures reveal tau filaments from Down syndrome adopt Alzheimer’s disease fold

Author

Ghosh, Ujjayini, Tse, Eric, Yang, Hyunjun, Shi, Marie, Caro, Christoffer D, Wang, Feng, Merz, Gregory E, Prusiner, Stanley B, Southworth, Daniel R, and Condello, Carlo

Subjects
Biochemistry and Cell Biology, Biological Sciences, Neurosciences, Alzheimer's Disease, Intellectual and Developmental Disabilities (IDD), Alzheimer's Disease including Alzheimer's Disease Related Dementias (AD/ADRD), Dementia, Brain Disorders, Neurodegenerative, Aging, Down Syndrome, Acquired Cognitive Impairment, 2.1 Biological and endogenous factors, Neurological, Humans, tau Proteins, Cryoelectron Microscopy, Middle Aged, Alzheimer Disease, Female, Adult, Male, Neurofibrillary Tangles, Brain, Down syndrome, Alzheimer's disease, Tauopathy, Protein conformation, Cryo-electron microscopy, Alzheimer’s disease, Cryo–electron microscopy, Clinical Sciences, Biochemistry and cell biology
Abstract

Down syndrome (DS) is a common genetic condition caused by trisomy of chromosome 21. Among their complex clinical features, including musculoskeletal, neurological, and cardiovascular disabilities, individuals with DS have an increased risk of developing progressive dementia and early-onset Alzheimer's disease (AD). This dementia is attributed to the increased gene dosage of the amyloid-β (Aβ) precursor protein gene, the formation of self-propagating Aβ and tau prion conformers, and the deposition of neurotoxic Aβ plaques and tau neurofibrillary tangles. Tau amyloid fibrils have previously been established to adopt many distinct conformations across different neurodegenerative conditions. Here, we report the characterization of brain samples from four DS cases spanning 36-63 years of age by spectral confocal imaging with conformation-specific dyes and cryo-electron microscopy (cryo-EM) to determine structures of isolated tau fibrils. High-resolution structures revealed paired helical filament (PHF) and straight filament (SF) conformations of tau that were identical to those determined from AD cases. The PHFs and SFs are made of two C-shaped protofilaments, each containing a cross-β/β-helix motif. Similar to filaments from AD cases, most filaments from the DS cases adopted the PHF form, while a minority (approximately 20%) formed SFs. Samples from the youngest individual with no documented dementia had sparse tau deposits. To isolate tau for cryo-EM from this challenging sample we used a novel affinity-grid method involving a graphene oxide surface derivatized with anti-tau antibodies. This method improved isolation and revealed that primarily tau PHFs and a minor population of chronic traumatic encephalopathy type II-like filaments were present in this youngest case. These findings expand the similarities between AD and DS to the molecular level, providing insight into their related pathologies and the potential for targeting common tau filament folds by small-molecule therapeutics and diagnostics.

Published
2024

47. Interpretations of the ATLAS measurements of Higgs boson production and decay rates and differential cross-sections in pp collisions at s = 13 TeV

Author

Aad, G., Abbott, B., Abeling, K., Abicht, N. J., Abidi, S. H., Aboulhorma, A., Abramowicz, H., Abreu, H., Abulaiti, Y., Acharya, B. S., Adam Bourdarios, C., Adamczyk, L., Addepalli, S. V., Addison, M. J., Adelman, J., Adiguzel, A., Adye, T., Affolder, A. A., Afik, Y., Agaras, M. N., Agarwala, J., Aggarwal, A., Agheorghiesei, C., Ahmad, A., Ahmadov, F., Ahmed, W. S., Ahuja, S., Ai, X., Aielli, G., Aikot, A., Ait Tamlihat, M., Aitbenchikh, B., Aizenberg, I., Akbiyik, M., Åkesson, T. P. A., Akimov, A. V., Akiyama, D., Akolkar, N. N., Aktas, S., Al Khoury, K., Alberghi, G. L., Albert, J., Albicocco, P., Albouy, G. L., Alderweireldt, S., Alegria, Z. L., Aleksa, M., Aleksandrov, I. N., Alexa, C., Alexopoulos, T., Alfonsi, F., Algren, M., Alhroob, M., Ali, B., Ali, H. M. J., Ali, S., Alibocus, S. W., Aliev, M., Alimonti, G., Alkakhi, W., Allaire, C., Allbrooke, B. M. M., Allen, J. F., Allendes Flores, C. A., Allport, P. P., Aloisio, A., Alonso, F., Alpigiani, C., Alvarez Estevez, M., Alvarez Fernandez, A., Alves Cardoso, M., Alviggi, M. G., Aly, M., Amaral Coutinho, Y., Ambler, A., Amelung, C., Amerl, M., Ames, C. G., Amidei, D., Amor Dos Santos, S. P., Amos, K. R., Ananiev, V., Anastopoulos, C., Andeen, T., Anders, J. K., Andrean, S. Y., Andreazza, A., Angelidakis, S., Angerami, A., Anisenkov, A. V., Annovi, A., Antel, C., Anthony, M. T., Antipov, E., Antonelli, M., Anulli, F., Aoki, M., Aoki, T., Aparisi Pozo, J. A., Aparo, M. A., Aperio Bella, L., Appelt, C., Apyan, A., Aranzabal, N., Arbiol Val, S. J., Arcangeletti, C., Arce, A. T. H., Arena, E., Arguin, J-F., Argyropoulos, S., Arling, J.-H., Arnaez, O., Arnold, H., Artoni, G., Asada, H., Asai, K., Asai, S., Asbah, N. A., Assahsah, J., Assamagan, K., Astalos, R., Atashi, S., Atkin, R. J., Atkinson, M., Atmani, H., Atmasiddha, P. A., Augsten, K., Auricchio, S., Auriol, A. D., Austrup, V. 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M., Cowan, G., Cranmer, K., Cremonini, D., Crépé-Renaudin, S., Crescioli, F., Cristinziani, M., Cristoforetti, M., Croft, V., Crosby, J. E., Crosetti, G., Cueto, A., Cuhadar Donszelmann, T., Cui, H., Cui, Z., Cunningham, W. R., Curcio, F., Czodrowski, P., Czurylo, M. M., Da Cunha Sargedas De Sousa, M. J., Da Fonseca Pinto, J. V., Da Via, C., Dabrowski, W., Dado, T., Dahbi, S., Dai, T., Dal Santo, D., Dallapiccola, C., Dam, M., D’amen, G., D’Amico, V., Damp, J., Dandoy, J. R., Daneri, M. F., Danninger, M., Dao, V., Darbo, G., Darmora, S., Das, S. J., D’Auria, S., David, C., Davidek, T., Davis-Purcell, B., Dawson, I., Day-hall, H. A., De, K., De Asmundis, R., De Biase, N., De Castro, S., De Groot, N., de Jong, P., De la Torre, H., De Maria, A., De Salvo, A., De Sanctis, U., De Santis, F., De Santo, A., De Vivie De Regie, J. B., Dedovich, D. V., Degens, J., Deiana, A. M., Del Corso, F., Del Peso, J., Del Rio, F., Delagrange, L., Deliot, F., Delitzsch, C. 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2024
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48. Precise measurements of W- and Z-boson transverse momentum spectra with the ATLAS detector using pp collisions at s=5.02 TeV and 13 TeV

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Aad, G., Abbott, B., Abeling, K., Abicht, N. J., Abidi, S. H., Aboulhorma, A., Abramowicz, H., Abreu, H., Abulaiti, Y., Acharya, B. S., Bourdarios, C. Adam, Adamczyk, L., Adamek, L., Addepalli, S. V., Addison, M. J., Adelman, J., Adiguzel, A., Adye, T., Affolder, A. A., Afik, Y., Agaras, M. N., Agarwala, J., Aggarwal, A., Agheorghiesei, C., Ahmad, A., Ahmadov, F., Ahmed, W. S., Ahuja, S., Ai, X., Aielli, G., Aikot, A., Tamlihat, M. Ait, Aitbenchikh, B., Aizenberg, I., Akbiyik, M., Åkesson, T. P. A., Akimov, A. V., Akiyama, D., Akolkar, N. N., Khoury, K. Al, Alberghi, G. L., Albert, J., Albicocco, P., Albouy, G. L., Alderweireldt, S., Aleksa, M., Aleksandrov, I. N., Alexa, C., Alexopoulos, T., Alfonsi, F., Algren, M., Alhroob, M., Ali, B., Ali, H. M. J., Ali, S., Alibocus, S. W., Aliev, M., Alimonti, G., Alkakhi, W., Allaire, C., Allbrooke, B. M. M., Allen, J. F., Flores, C. A. Allendes, Allport, P. P., Aloisio, A., Alonso, F., Alpigiani, C., Estevez, M. Alvarez, Fernandez, A. Alvarez, Cardoso, M. Alves, Alviggi, M. G., Aly, M., Coutinho, Y. Amaral, Ambler, A., Amelung, C., Amerl, M., Ames, C. G., Amidei, D., Santos, S. P. Amor Dos, Amos, K. R., Ananiev, V., Anastopoulos, C., Andeen, T., Anders, J. K., Andrean, S. Y., Andreazza, A., Angelidakis, S., Angerami, A., Anisenkov, A. V., Annovi, A., Antel, C., Anthony, M. T., Antipov, E., Antonelli, M., Anulli, F., Aoki, M., Aoki, T., Pozo, J. A. Aparisi, Aparo, M. A., Bella, L. Aperio, Appelt, C., Apyan, A., Aranzabal, N., Arcangeletti, C., Arce, A. T. H., Arena, E., Arguin, J.-F., Argyropoulos, S., Arling, J.-H., Arnaez, O., Arnold, H., Artoni, G., Asada, H., Asai, K., Asai, S., Asbah, N. A., Assahsah, J., Assamagan, K., Astalos, R., Atashi, S., Atkin, R. J., Atkinson, M., Atmani, H., Atmasiddha, P. A., Augsten, K., Auricchio, S., Auriol, A. D., Austrup, V. A., Avolio, G., Axiotis, K., Azuelos, G., Babal, D., Bachacou, H., Bachas, K., Bachiu, A., Backman, F., Badea, A., Bagnaia, P., Bahmani, M., Bailey, A. J., Bailey, V. R., Baines, J. T., Baines, L., Bakalis, C., Baker, O. K., Bakos, E., Gupta, D. Bakshi, Balakrishnan, V., Balasubramanian, R., Baldin, E. M., Balek, P., Ballabene, E., Balli, F., Baltes, L. M., Balunas, W. K., Balz, J., Banas, E., Bandieramonte, M., Bandyopadhyay, A., Bansal, S., Barak, L., Barakat, M., Barberio, E. L., Barberis, D., Barbero, M., Barel, M. Z., Barends, K. N., Barillari, T., Barisits, M.-S., Barklow, T., Baron, P., Moreno, D. A. Baron, Baroncelli, A., Barone, G., Barr, A. J., Barr, J. D., Navarro, L. Barranco, Barreiro, F., da Costa, J. Barreiro Guimarães, Barron, U., Teixeira, M. G. Barros, Barsov, S., Bartels, F., Bartoldus, R., Barton, A. E., Bartos, P., Basan, A., Baselga, M., Bassalat, A., Basso, M. J., Basson, C. R., Bates, R. L., Batlamous, S., Batley, J. R., Batool, B., Battaglia, M., Battulga, D., Bauce, M., Bauer, M., Bauer, P., Hurrell, L. T. Bazzano, Beacham, J. B., Beau, T., Beauchemin, P. H., Becherer, F., Bechtle, P., Beck, H. P., Becker, K., Beddall, A. J., Bednyakov, V. A., Bee, C. P., Beemster, L. J., Beermann, T. A., Begalli, M., Begel, M., Behera, A., Behr, J. K., Beirer, J. F., Beisiegel, F., Belfkir, M., Bella, G., Bellagamba, L., Bellerive, A., Bellos, P., Beloborodov, K., Benchekroun, D., Bendebba, F., Benhammou, Y., Benoit, M., Bensinger, J. R., Bentvelsen, S., Beresford, L., Beretta, M., Kuutmann, E. Bergeaas, Berger, N., Bergmann, B., Beringer, J., Bernardi, G., Bernius, C., Bernlochner, F. U., Bernon, F., Berry, T., Berta, P., Berthold, A., Bertram, I. A., Bethke, S., Betti, A., Bevan, A. J., Bhamjee, M., Bhatta, S., Bhattacharya, D. S., Bhattarai, P., Bhopatkar, V. S., Bi, R., Bianchi, R. M., Bianco, G., Biebel, O., Bielski, R., Biglietti, M., Bindi, M., Bingul, A., Bini, C., Biondini, A., Birch-sykes, C. J., Bird, G. A., Birman, M., Biros, M., Biryukov, S., Bisanz, T., Bisceglie, E., Biswal, J. P., Biswas, D., Bitadze, A., Bjørke, K., Bloch, I., Blocker, C., Blue, A., Blumenschein, U., Blumenthal, J., Bobbink, G. J., Bobrovnikov, V. S., Boehler, M., Boehm, B., Bogavac, D., Bogdanchikov, A. G., Bohm, C., Boisvert, V., Bokan, P., Bold, T., Bomben, M., Bona, M., Boonekamp, M., Booth, C. D., Borbély, A. G., Bordulev, I. S., Borecka-Bielska, H. M., Borissov, G., Bortoletto, D., Boscherini, D., Bosman, M., Sola, J. D. Bossio, Bouaouda, K., Bouchhar, N., Boudreau, J., Bouhova-Thacker, E. V., Boumediene, D., Bouquet, R., Boveia, A., Boyd, J., Boye, D., Boyko, I. R., Bracinik, J., Brahimi, N., Brandt, G., Brandt, O., Braren, F., Brau, B., Brau, J. E., Brener, R., Brenner, L., Brenner, R., Bressler, S., Britton, D., Britzger, D., Brock, I., Brock, R., Brooijmans, G., Brooks, W. K., Brost, E., Brown, L. M., Bruce, L. E., Bruckler, T. L., de Renstrom, P. A. Bruckman, Brüers, B., Bruni, A., Bruni, G., Bruschi, M., Bruscino, N., Buanes, T., Buat, Q., Buchin, D., Buckley, A. 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Published
2024
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49. A non-stationary climate-informed weather generator for assessing future flood risks

Author

V. D. Nguyen, S. Vorogushyn, K. Nissen, L. Brunner, and B. Merz

Subjects
Oceanography, GC1-1581, Meteorology. Climatology, QC851-999, Probabilities. Mathematical statistics, QA273-280
Abstract

We present a novel non-stationary regional weather generator (nsRWG) based on an auto-regressive process and marginal distributions conditioned on climate variables. We use large-scale circulation patterns as a latent variable and regional daily mean temperature as a covariate for marginal precipitation distributions to account for dynamic and thermodynamic changes in the atmosphere, respectively. Circulation patterns are classified using ERA5 reanalysis mean sea level pressure fields. We set up the nsRWG for the central European region using data from the E-OBS dataset, covering major river basins in Germany and riparian countries. The nsRWG is meticulously evaluated, showing good results in reproducing at-site and spatial characteristics of precipitation and temperature. Using time series of circulation patterns and the regional daily mean temperature derived from general circulation models (GCMs), we inform the nsRWG about the projected future climate. In this approach, we utilize GCM output variables, such as pressure and temperature, which are typically more accurately simulated by GCMs than precipitation. In an exemplary application, the nsRWG statistically downscales precipitation from nine selected models from the Coupled Model Intercomparison Project Phase 6 (CMIP6), generating long synthetic but spatially and temporally consistent weather series. The results suggest an increase in extreme precipitation over the German basins, aligning with previous regional analyses. The nsRWG offers a key benefit for hydrological impact studies by providing long-term (thousands of years) consistent synthetic weather data indispensable for the robust estimation of probability changes in hydrologic extremes such as floods.

Published
2024
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50. Invited perspectives: safeguarding the usability and credibility of flood hazard and risk assessments

Author

B. Merz, G. Blöschl, R. Jüpner, H. Kreibich, K. Schröter, and S. Vorogushyn

Subjects
Environmental technology. Sanitary engineering, TD1-1066, Geography. Anthropology. Recreation, Environmental sciences, GE1-350, Geology, QE1-996.5
Abstract

Flood hazard and risk assessments (FHRAs) and their underlying models form the basis of decisions regarding flood mitigation and climate adaptation measures and are thus imperative for safeguarding communities against the devastating consequences of flood events. In this perspective paper, we discuss how FHRAs should be validated to be fit for purpose in order to optimally support decision-making. We argue that current validation approaches focus on technical issues, with insufficient consideration of the context in which decisions are made. To address this issue, we propose a novel validation framework for FHRAs, structured in a three-level hierarchy: process based, outcome based, and impact based. Our framework adds crucial dimensions to current validation approaches, such as the need to understand the possible impacts on society when the assessment has large errors. It further emphasizes the essential role of stakeholder participation, objectivity, and verifiability in assessing flood hazard and risk. Using the example of flood emergency management, we discuss how the proposed framework can be implemented. Although we have developed the framework for flooding, our ideas are also applicable to assessing risk caused by other types of natural hazards.

Published
2024
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