Search

Combining gaseous detectors with a high-granularity pixelated charge readout enables experimental applications which otherwise could not be achieved. This includes high-resolution tracking of low-energetic particles, requiring ultra-low material budget, X-ray polarimetry at low energies ($\lessapprox$ 2 keV) or rare-event searches which profit from event selection based on geometrical parameters. In this article, the idea of embedding a pixel ASIC - specifically the Timepix4 - into a micro-pattern gaseous amplification stage is illustrated. Furthermore, the first results of reading out a triple-GEM detector with the Timepix4 (GEMPix4) are shown, including the first X-ray images taken with a Timepix4 utilising Through Silicon Vias (TSVs). Lastly, a new readout concept is presented, called the 'Silicon Readout Board', extending the use of pixel ASICs to read out gaseous detectors to a wider range of HEP applications.

The spectroscopic quadrupole moment of the first excited state, $Q_{_S}(2^{+}_{1})$, at 1.634 MeV in $^{20}$Ne was determined from sensitive reorientation-effect Coulomb-excitation measurements using a heavy target and safe energies well below the Coulomb barrier. Particle-$\gamma$ coincidence measurements were collected at iThemba LABS with a digital data-acquisition system using the {\sc AFRODITE} array coupled to an annular, doubled-sided silicon detector. A precise value of $Q_{_S}(2^{+}_{1})=-0.22(2)$ eb was determined at backward angles in agreement with the only safe-energy measurement prior to this work, $Q_{_S}(2^{+}_{1})=-0.23(8)$ eb. This result adopts 1$\hbar\omega$ shell-model calculations of the nuclear dipole polarizability of the 2$^+_1$ state that contributes to the effective quadrupole interaction and determination of $Q_{_S}(2^{+}_{1})$. It disagrees, however, with the ideal rotor model for axially-symmetric nuclei by almost $3\sigma$. Larger discrepancies are computed by modern state-of-the-art calculations performed in this and prior work, including {\it ab initio} shell model with chiral effective interactions and the multi-reference relativistic energy density functional ({\sc MR-EDF}) model. The intrinsic nucleon density of the 2$^+_1$ state in $^{20}$Ne calculated with the {\sc MR-EDF} model illustrates the presence of $\alpha$ clustering, which explains the largest discrepancy with the rotor model found in the nuclear chart and motivates the explicit inclusion of $\alpha$ clustering for full convergence of $E2$ collective properties., Comment: 8 pages, 8 figures

A set of polar rod-shaped liquid crystalline molecules with large dipole moments (mu > 10.4-14.8 D), their molecular structures based on the ferroelectric nematic prototype DIO, are designed, synthesized, and investigated. When the penultimate fluoro-phenyl ring is replaced by phenylpyrimidine moiety, the molecular dipole moment increases from 9.4 D for DIO to 10.4 D for the new molecule and when the terminal fluoro-group is additionally replaced by the nitrile group, the dipole moment rises to 14.8 D. Such a replacement enhances not only the net dipole moment of the molecule, but it also reduces the steric hindrance to rotations of the moieties within the molecule. The superparaelectric nematic (N) and smectic A (SmA) phases of these compounds are found to exhibit colossal dielectric permittivity, obtained both from dielectric spectroscopy, and capacitance measurements using a simple capacitor divider circuit. The electric polarization is measured vs. the field (E). However, no hysteresis in P vs. E is found in the nematic and smectic A phases. The colossal dielectric permittivity persists over the entire fluidic range. The experimental results lead us to conclude that these materials belong to the class of superparaelectrics (SPE) rather than to ferroelectrics due to the absence hysteresis and linear P vs E dependence. The synthesized organic materials are the first fluids for which superparaelectricity is discovered and furthermore these show great potential for the applications in supercapacitors used in storing energy., Comment: 24 pages, 7 figures, 1 table. Submited to JMC C

The concept of capacitive-sharing readout, described in detail in a previous study, offers the possibility for the development of high-performance three-coordinates (X-Y-U)-strip readout for Micro Pattern Gaseous Detectors (MPGDs) using simple standard PCB fabrication techniques. Capacitive-sharing (X-Y-U)-strip readout allows simultaneous measurement of the Cartesian coordinates x and y of the position of the particles together with a third coordinate u along the diagonal axis in a single readout PCB. This provides a powerful tool to address multiple-hit ambiguity and enable pattern recognition capabilities in moderate particle flux environment of collider or fixed target experiments in high energy physics HEP) and nuclear physics (NP). We present in this paper the performance of a 10 cm {\times} 10 cm triple-GEM detector with capacitive-sharing (X-Y-U)-strip anode readout. Spatial resolutions of the order of {\sigma}^res_x = 71.6 {\pm} 0.8 {\mu}m for X-strips, {\sigma}^res_y = 56.2 {\pm} 0.9 {\mu}m for Y-strips and {\sigma}^res_u = 75.2 {\pm} 0.9 {\mu}m for U-strips have been obtained at a beam test at Thomas Jefferson National Accelerator Facility (Jefferson Lab). Modifications of the readout design of future prototypes to improve the spatial resolution and challenges in scaling to large-area MPGDs are discussed.

Recently, three numerical methods for the computation of eigenvalues of singular matrix pencils, based on a rank-completing perturbation, a rank-projection, or an augmentation were developed. We show that all three approaches can be generalized to treat singular polynomial eigenvalue problems. The common denominator of all three approaches is a transformation of a singular into a regular matrix polynomial whose eigenvalues are a disjoint union of the eigenvalues of the singular polynomial, called true eigenvalues, and additional fake eigenvalues. The true eigenvalues can then be separated from the fake eigenvalues using information on the corresponding left and right eigenvectors. We illustrate the approaches on several interesting applications, including bivariate polynomial systems and ZGV points.

In Parts I and II of this series of papers, three new methods for the computation of eigenvalues of singular pencils were developed: rank-completing perturbations, rank-projections, and augmentation. It was observed that a straightforward structure-preserving adaption for symmetric pencils was not possible and it was left as an open question how to address this challenge. In this Part III, it is shown how the observed issue can be circumvented by using Hermitian perturbations. This leads to structure-preserving analogues of the three techniques from Parts I and II for Hermitian pencils (including real symmetric pencils) as well as for related structures. It is an important feature of these methods that the sign characteristic of the given pencil is preserved. As an application, it is shown that the resulting methods can be used to solve systems of bivariate polynomials.

The spectral theory for operator pencils and operator differential-algebraic equations is studied. Special focus is laid on singular operator pencils and three different concepts of singularity of operator pencils are introduced. The concepts are analyzed in detail and examples are presented that illustrate the subtle differences. It is investigated how these concepts are related to uniqueness of the underlying algebraic-differential operator equation, showing that, in general, classical results known from the finite dimensional case of matrix pencils and differential-algebraic equations do not prevail. The results are then studied in the setting of structured operator pencils arising in dissipative differential-algebraic equations. Here, unlike to the general infinite-dimensional case, the uniqueness of solutions to dissipative differential-algebraic operator equations is closely related to the singularity of the pencil.

The idea that rod-like molecules possessing an electric dipole moment could exhibit a ferroelectric nematic phase was suggested more than a century ago. However, only recently such a phase has been reported for two quite different liquid crystals: RM734 (4-[(4-nitrophenoxy)carbonyl)]phenyl 2,4-dimethoxybenzoate) and DIO (2.3',4',5'-tetrafluoro[1,1'-biphenyl]-4-yl 2.6-difluoro-4-(5-propyl-1,3-dioxan-2-yl) benzoate). For RM734 a direct ferroelectric nematic (NF) to classical nematic N transition was reported, whereas for DIO an intermediate phase Nx was discovered between the NF and the N phases. Here we present high-resolution calorimetric evidence that an intermediate Nx phase also exists in RM734 along a narrow temperature range between the NF and the N phases., Comment: 18 pages, 7 Figures

Micro-Pattern Gaseous Detectors (MPGDs) with resistive anode planes provide intrinsic discharge robustness while maintaining good spatial and time resolutions. Typically read out with 1D strips or pad structures, here the characterisation results of resistive anode plane MPGDs with 2D strip readout are presented. A uRWELL prototype is investigated in view of its use as a reference tracking detector in a future gaseous beam telescope. A MicroMegas prototype with a fine-pitch mesh (730 line-pairs-per-inch) is investigated, both for comparison and to profit from the better field uniformity and thus the ability to operate the detector more stable at high gains. Furthermore, the measurements are another application of the RD51 VMM3a/SRS electronics.

The idea of implementing electroluminescence-based amplification through transparent multi-hole structures (FAT-GEMs) has been entertained for some time. Arguably, for such a technology to be attractive it should perform at least at a level comparable to conventional alternatives based on wires or meshes. We present now a detailed calorimetric study carried out for 5.9~keV X-rays in xenon, for pressures ranging from 2 to 10~bar, resorting to different geometries, production and post-processing techniques. At a reference voltage 5~times above the electroluminescence threshold ($E_{EL,th}\sim0.7$~kV/cm/bar), the number of photoelectrons measured for the best structure was found to be just 18\%~below that obtained for a double-mesh with the same thickness and at the same distance. The energy resolution stayed within 10\% (relative) of the double-mesh value. An innovative characteristic of the structure is that vacuum ultraviolet (VUV) transparency of the polymethyl methacrylate (PMMA) substrate was achieved, effectively, through tetraphenylbutadiene (TPB) coating of the electroluminescence channels combined with indium tin oxide (ITO) coating of the electrodes. This resulted in a $\times 2.25$-increased optical yield (compared to the bare structure), that was found to be in good agreement with simulations if assuming a TPB wavelength-shifting-efficiency at the level of WLSE=0.74-1.28, compatible with expected values. This result, combined with the stability demonstrated for the TPB coating under electric field (over 20~h of continuous operation), shows great potential to revolutionize electroluminescence-based instrumentation.

The AFLOW Library of Crystallographic Prototypes has been updated to include an additional 683 entries, which now reaches 1,783 prototypes. We have also made some changes to the presentation of the entries, including a more consistent definition of the AFLOW-prototype label and a better explanation of our choice of space group when the experimental data is ambiguous. A method is presented for users to submit new prototypes for the Encyclopedia. We also include a complete index linking to all the prototypes currently in the Library., Comment: 38 pages, complete links to all 1783 curated prototypes

Background: The established GADGET detection system, designed for measuring weak, low-energy $\beta$-delayed proton decays, features a gaseous Proton Detector with MICROMEGAS readout for calorimetric particle detection, surrounded by a Segmented Germanium Array for high-resolution prompt $\gamma$-ray detection. Purpose: To upgrade GADGET's Proton Detector to operate as a compact Time Projection Chamber (TPC) for the detection, 3D imaging and identification of low-energy $\beta$-delayed single- and multi-particle emissions mainly of interest to astrophysical studies. Method: A new high granularity MM board with 1024 pads has been designed, fabricated, installed and tested. A high-density data acquisition system based on Generic Electronics for TPCs has been installed and optimized to record and process the gas avalanche signals collected on the readout pads. The TPC's performance has been tested using a $^{220}$Rn $\alpha$-particle source and cosmic-ray muons. In addition, decay events in the TPC have been simulated by adapting the ATTPCROOT data analysis framework. Further, a novel application of 2D convolutional neural networks for GADGET II event classification is introduced. Results: The GADGET II TPC is capable of detecting and identifying $\alpha$-particles, as well as measuring their track direction, range, and energy. It has also been demonstrated that the GADGET II TPC is capable of tracking cosmic-ray muons. In addition to being one of the first generation of micro pattern gaseous detectors to utilize a resistive anode applied to low-energy nuclear physics, the GADGET II TPC will also be the first TPC surrounded by a high-efficiency array of high-purity germanium $\gamma$-ray detectors. \textbf{Conclusions:} The TPC of GADGET II has been designed, fabricated, tested, and is ready for operation at the FRIB for radioactive beam-line experiments.

We report on the temperature dependence of birefringence and of the static dielectric permittivity tensor in a series of binary mixtures between the symmetric, bent-shaped, 1",9"-bis(4-cyanobiphenyl-4'-yl) nonane (CB9CB) dimer and the monomeric nematogen 5CB. In the studied composition range the mixtures exhibit two nematic phases with distinct birefringence and dielectric features. Birefringence measurements are used to estimate the temperature dependence of the tilt between the axis defining the nanoscale helical modulation of the low temperature nematic phase with the (local) direction of the maximal alignment of the cyanobiphenyl units. Planar as well as magnetically and/or electrically aligned samples are used to measure the perpendicular and parallel components of the dielectric permittivity in both nematic phases. A self-consistent molecular field theory that takes into account flexibility and symmetry of the constituent mesogens is introduced for the calculation of order parameters and intra-molecular orientational dipolar correlations of the flexible dimers as a function of temperature/concentration. Utilising the tilt angle, as calculated from the birefringence measurements, and the predictions of the molecular theory, dielectric permittivity is modelled in the framework of the anisotropic version of the Kirkwood-Frohlich theory. Using the inter-molecular Kirkwood correlation factors as adjustable parameters, excellent agreement between theory and permittivity measurements across the whole temperature range and composition of the mixtures is obtained. The importance of the orientational, intra- and inter-molecular, dipolar correlations, their relative impact on the static dielectric properties, as well as their connection with the local structure of the nematic phases of bent-shaped bimesogens, is discussed., Comment: 20 pages, 7 figures and 4 pages supporting information with 5 figures

We study the role of $1\rightarrow2$ and $1\rightarrow3$ processes in triple charmonium production. We see that the ratio of effective cross sections of TPS and DPS only moderately depends on charmonium transverse momenta, but the total DPS and TPS cross sections each separately may have rather strong dependence on charmonia transverse momenta in the central kinematics that can be studied experimentally., Comment: 15 pages, 7 figures

Panoramic X-rays are frequently used in dentistry for treatment planning, but their interpretation can be both time-consuming and prone to error. Artificial intelligence (AI) has the potential to aid in the analysis of these X-rays, thereby improving the accuracy of dental diagnoses and treatment plans. Nevertheless, designing automated algorithms for this purpose poses significant challenges, mainly due to the scarcity of annotated data and variations in anatomical structure. To address these issues, the Dental Enumeration and Diagnosis on Panoramic X-rays Challenge (DENTEX) has been organized in association with the International Conference on Medical Image Computing and Computer-Assisted Intervention (MICCAI) in 2023. This challenge aims to promote the development of algorithms for multi-label detection of abnormal teeth, using three types of hierarchically annotated data: partially annotated quadrant data, partially annotated quadrant-enumeration data, and fully annotated quadrant-enumeration-diagnosis data, inclusive of four different diagnoses. In this paper, we present the results of evaluating participant algorithms on the fully annotated data, additionally investigating performance variation for quadrant, enumeration, and diagnosis labels in the detection of abnormal teeth. The provision of this annotated dataset, alongside the results of this challenge, may lay the groundwork for the creation of AI-powered tools that can offer more precise and efficient diagnosis and treatment planning in the field of dentistry. The evaluation code and datasets can be accessed at https://github.com/ibrahimethemhamamci/DENTEX, Comment: MICCAI 2023 Challenge

Current adversarial attacks on motion estimation, or optical flow, optimize small per-pixel perturbations, which are unlikely to appear in the real world. In contrast, adverse weather conditions constitute a much more realistic threat scenario. Hence, in this work, we present a novel attack on motion estimation that exploits adversarially optimized particles to mimic weather effects like snowflakes, rain streaks or fog clouds. At the core of our attack framework is a differentiable particle rendering system that integrates particles (i) consistently over multiple time steps (ii) into the 3D space (iii) with a photo-realistic appearance. Through optimization, we obtain adversarial weather that significantly impacts the motion estimation. Surprisingly, methods that previously showed good robustness towards small per-pixel perturbations are particularly vulnerable to adversarial weather. At the same time, augmenting the training with non-optimized weather increases a method's robustness towards weather effects and improves generalizability at almost no additional cost. Our code will be available at https://github.com/cv-stuttgart/DistractingDownpour., Comment: Acepted by ICCV 2023. This work is a direct extension of our extended abstract from arXiv:2210.11242

Due to the necessity for precise treatment planning, the use of panoramic X-rays to identify different dental diseases has tremendously increased. Although numerous ML models have been developed for the interpretation of panoramic X-rays, there has not been an end-to-end model developed that can identify problematic teeth with dental enumeration and associated diagnoses at the same time. To develop such a model, we structure the three distinct types of annotated data hierarchically following the FDI system, the first labeled with only quadrant, the second labeled with quadrant-enumeration, and the third fully labeled with quadrant-enumeration-diagnosis. To learn from all three hierarchies jointly, we introduce a novel diffusion-based hierarchical multi-label object detection framework by adapting a diffusion-based method that formulates object detection as a denoising diffusion process from noisy boxes to object boxes. Specifically, to take advantage of the hierarchically annotated data, our method utilizes a novel noisy box manipulation technique by adapting the denoising process in the diffusion network with the inference from the previously trained model in hierarchical order. We also utilize a multi-label object detection method to learn efficiently from partial annotations and to give all the needed information about each abnormal tooth for treatment planning. Experimental results show that our method significantly outperforms state-of-the-art object detection methods, including RetinaNet, Faster R-CNN, DETR, and DiffusionDet for the analysis of panoramic X-rays, demonstrating the great potential of our method for hierarchically and partially annotated datasets. The code and the data are available at: https://github.com/ibrahimethemhamamci/HierarchicalDet., Comment: MICCAI 2023

An upgrade of the near detector of the T2K long baseline neutrino oscillation experiment is currently being conducted. This upgrade will include two new Time Projection Chambers, each equipped with 16 charge readout resistive Micromegas modules. A procedure to validate the performance of the detectors at different stages of production has been developed and implemented to ensure a proper and reliable operation of the detectors once installed. A dedicated X-ray test bench is used to characterize the detectors by scanning each pad individually and to precisely measure the uniformity of the gain and the deposited energy resolution over the pad plane. An energy resolution of about 10% is obtained. A detailed physical model has been developed to describe the charge dispersion phenomena in the resistive Micromegas anode. The detailed physical description includes initial ionization, electron drift, diffusion effects and the readout electronics effects. The model provides an excellent characterization of the charge spreading of the experimental measurements and allowed the simultaneous extraction of gain and RC information of the modules.

While recent methods for motion and stereo estimation recover an unprecedented amount of details, such highly detailed structures are neither adequately reflected in the data of existing benchmarks nor their evaluation methodology. Hence, we introduce Spring $-$ a large, high-resolution, high-detail, computer-generated benchmark for scene flow, optical flow, and stereo. Based on rendered scenes from the open-source Blender movie "Spring", it provides photo-realistic HD datasets with state-of-the-art visual effects and ground truth training data. Furthermore, we provide a website to upload, analyze and compare results. Using a novel evaluation methodology based on a super-resolved UHD ground truth, our Spring benchmark can assess the quality of fine structures and provides further detailed performance statistics on different image regions. Regarding the number of ground truth frames, Spring is 60$\times$ larger than the only scene flow benchmark, KITTI 2015, and 15$\times$ larger than the well-established MPI Sintel optical flow benchmark. Initial results for recent methods on our benchmark show that estimating fine details is indeed challenging, as their accuracy leaves significant room for improvement. The Spring benchmark and the corresponding datasets are available at http://spring-benchmark.org., Comment: CVPR 2023

Adiabatic scanning calorimetry (ASC) is capable of providing simultaneously the specific enthalpy h(T) and the specific heat capacity cp(T), and is an important tool to determine the order of transitions and to render high-resolution information on pretransitional thermal behavior. Here we report on ASC results on the compound DIO and on mixtures with RM734. Both compounds exhibit a low-temperature ferroelectric nematic phase (NF) and a high-temperature paraelectric nematic (N). In DIO these two phases are separated by an intermediate phase (Nx). Detailed data of h(T) and cp(T), indicated that the intermediate phase was present in all mixtures over the complete composition range, albeit with strongly decreasing temperature width with decreasing mole fraction of DIO (xDIO). The xDIO dependence of the two transitions could be well described by a quadratic function and both transitions were weakly first order. The true latent heat of the Nx-N transition of DIO was as low as 0.0075 +/- 0.0005 J/g and 0.23 +/- 0.03 J/g for the NF-Nx transition, about twice the previously reported value of 0.115 J/g for the NF-N transition in RM734. In the mixtures both transition latent heats decrease gradually with decreasing xDIO. At all the Nx-N transitions pretransition fluctuation effects are absent and these transitions are purely but very weakly first order. As in RM734 the transition from the NF to the higher temperature phase exhibits substantial pretransitional behaviour. Power law analysis of cp(T) resulted in an effective critical exponent of 0.88 +/- 0.10 for DIO and this value decreased in mixtures with decreasing xDIO towards 0.50 +/- 0.05 reported for RM734. Ideal mixture analysis of the phase diagram was consistent with ideal mixture behavior for the total transition enthalpy change, Comment: 31 pages, 14 figures

In this report, we present our optical flow approach, MS-RAFT+, that won the Robust Vision Challenge 2022. It is based on the MS-RAFT method, which successfully integrates several multi-scale concepts into single-scale RAFT. Our approach extends this method by exploiting an additional finer scale for estimating the flow, which is made feasible by on-demand cost computation. This way, it can not only operate at half the original resolution, but also use MS-RAFT's shared convex upsampler to obtain full resolution flow. Moreover, our approach relies on an adjusted fine-tuning scheme during training. This in turn aims at improving the generalization across benchmarks. Among all participating methods in the Robust Vision Challenge, our approach ranks first on VIPER and second on KITTI, Sintel, and Middlebury, resulting in the first place of the overall ranking., Comment: Technical report for the Robust Vision Challenge 2022

We study the contribution of color correlations to Double Parton Scattering (DPS). We show that there is a specific class of Feynman diagrams related to so called 1 \textrightarrow{} 2 processes when the contribution of these color correlations is not Sudakov suppressed with the transverse scales. The split scale increases with the transverse scale Q, with color correlations being up to 5-10 percent of singlet ones. The effective absence of Sudakov suppression gives hope that although they are small relative to color singlet correlations, they eventually can be observed., Comment: 60 pages 25 figures,6 tables

Current adversarial attacks for motion estimation (optical flow) optimize small per-pixel perturbations, which are unlikely to appear in the real world. In contrast, we exploit a real-world weather phenomenon for a novel attack with adversarially optimized snow. At the core of our attack is a differentiable renderer that consistently integrates photorealistic snowflakes with realistic motion into the 3D scene. Through optimization we obtain adversarial snow that significantly impacts the optical flow while being indistinguishable from ordinary snow. Surprisingly, the impact of our novel attack is largest on methods that previously showed a high robustness to small L_p perturbations.

The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets - facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems, Comment: 47 pages, 14 figures

Generalized eigenvalue problems involving a singular pencil may be very challenging to solve, both with respect to accuracy and efficiency. While Part I presented a rank-completing addition to a singular pencil, we now develop two alternative methods. The first technique is based on a projection onto subspaces with dimension equal to the normal rank of the pencil while the second approach exploits an augmented matrix pencil. The projection approach seems to be the most attractive version for generic singular pencils because of its efficiency, while the augmented pencil approach may be suitable for applications where a linear system with the augmented pencil can be solved efficiently.

Many classical and learning-based optical flow methods rely on hierarchical concepts to improve both accuracy and robustness. However, one of the currently most successful approaches -- RAFT -- hardly exploits such concepts. In this work, we show that multi-scale ideas are still valuable. More precisely, using RAFT as a baseline, we propose a novel multi-scale neural network that combines several hierarchical concepts within a single estimation framework. These concepts include (i) a partially shared coarse-to-fine architecture, (ii) multi-scale features, (iii) a hierarchical cost volume and (iv) a multi-scale multi-iteration loss. Experiments on MPI Sintel and KITTI clearly demonstrate the benefits of our approach. They show not only substantial improvements compared to RAFT, but also state-of-the-art results -- in particular in non-occluded regions. Code will be available at https://github.com/cv-stuttgart/MS_RAFT.

To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it - all while considering the diversity of users' experience levels and usage needs. The recently formulated FAIR principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow_org, a web ecosystem developed to provide FAIR - compliant access to the AFLOW databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow_org goes beyond data-access by providing applications to important features of the AFLOW software, assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW tutorials and materials science education to a global and diverse audiences will also be presented., Comment: 32 pages, 8 figures

Recently, neural network for scene flow estimation show impressive results on automotive data such as the KITTI benchmark. However, despite of using sophisticated rigidity assumptions and parametrizations, such networks are typically limited to only two frame pairs which does not allow them to exploit temporal information. In our paper we address this shortcoming by proposing a novel multi-frame approach that considers an additional preceding stereo pair. To this end, we proceed in two steps: Firstly, building upon the recent RAFT-3D approach, we develop an improved two-frame baseline by incorporating an advanced stereo method. Secondly, and even more importantly, exploiting the specific modeling concepts of RAFT-3D, we propose a U-Net architecture that performs a fusion of forward and backward flow estimates and hence allows to integrate temporal information on demand. Experiments on the KITTI benchmark do not only show that the advantages of the improved baseline and the temporal fusion approach complement each other, they also demonstrate that the computed scene flow is highly accurate. More precisely, our approach ranks second overall and first for the even more challenging foreground objects, in total outperforming the original RAFT-3D method by more than 16%. Code is available at https://github.com/cv-stuttgart/M-FUSE., Comment: Accepted at the IEEE/CVF Winter Conference on Applications of Computer Vision (WACV), 2023. Copyright: IEEE

Infrared spectroscopy (IR) and quantum chemistry calculations that are based on the density functional theory (DFT) have been used to study the structure, molecular interactions of the nematic and twist-bend phases for thioether-linked dimers. Infrared absorbance measurements were conducted in a polarized beam for a homogeneously aligned sample in order to obtain more details about the orientation of the vibrational transition dipole moments. The distributions to investigate the structure and conformation of the molecule dihedral angle were calculated. The calculated spectrum was compared with the experimental infrared spectra and as a result, detailed vibrational assignments are reported., Comment: 25 pages, 5 figures, 2 tables

Infrared spectroscopy (IR) and quantum chemistry calculations, based on density functional theory (DFT) were used to study the structure and the molecular interactions in the nematic (N) and twist-bend (NTB) phases of thioether-linked dimers. Infrared absorbance measurements were conducted in a polarized beam for homogeneously aligned samples to measure and understand the orientation of the vibrational transition dipole moments in the liquid crystal states. Revealing temperature-dependent changes in the mean IR absorbance in the twist-bend nematic phase were observed. In the transition from the N to the NTB phase, is was found to be associated with a decrease in absorbance for the longitudinal dipoles. This is a result of the antiparallel axial interactions of the dipoles, while the absorbance of the transverse dipoles remained unchanged up to 340 K and then increased and the dipoles correlated in parallel. In order to account for the molecular arrangement in the nematic phase, DFT calculations were conducted for the system nearest to the lateral neighborhoods. Changes in the square of transition dipoles were found to be quite similar to the mean absorbance that was observed in the IR spectra. Interactions of molecules that were dominated by pair formation was observed as well as a shift of the long axes of the molecules relative to each other. The most important observation from the spectroscopic measurements was the sudden increase in the intermolecular interactions as the temperature decreased from the N to the NTB phase. This was evidenced by a significant increase in the correlation of the dipoles that were induced in the dimer cores., Comment: 29 pages, 7 figures, 2 tables

We present a method of embedding a Monolithic Active Pixel Sensor (MAPS) into a flexible printed circuit board (FPC) and its interconnection by means of through-hole copper plating. The resulting assembly, baptised "MAPS foil", is a flexible, light, protected, and fully integrated detector module. By using widely available printed circuit board manufacturing techniques, the production of these devices can be scaled easily in size and volume, making it a compelling candidate for future large-scale applications. A first series of prototypes that embed the ALPIDE chip has been produced, functionally tested, and shown to be working.

The nematic-nematic transitions in a nematic compound DIO are studied in homogeneously planar and homeotropic aligned cells using dielectric spectroscopy in the frequency range 0.1 Hz to 10 MHz over a wide range of temperatures. Three relaxation processes are identified in this material. All the three relaxation processes show large jumps in the dielectric strength and discontinuity in frequency at the NX to NF transition, indicative of it being a first order phase transition. Unlike a conventional nematic liquid crystalline material that usually shows molecular relaxation processes at higher frequencies, this material shows three processes at relatively lower frequencies. The three processes are found to be collective in nature. The least frequency process is proven to be due to the conductivity of ions in the medium and due to the accumulation of charge at the alignment layers unlike mistakenly reported in the literature otherwise. The mode at the highest frequency is proven to be due to the ferroelectric domains in the NF phase. This is evidenced by its dielectric strength two orders of magnitude higher in a homeotropic aligned cell than planar aligned cell. Its mechanism is soft mode like in the N phase. The intermediate frequency mode is proven to be due to the correlation of molecules of the medium as is normally observed in liquid crystalline cybotactic clusters.

Chiral domains of opposite chirality are observed surprisingly in a nematic phase of an achiral rod-like liquid crystalline mesogen that shows ferroelectric nematic and antiferroelectric smectic phases. The observations of chiral domains of opposite chirality are enabled by application of a weak electric field across a planar-aligned cell. However once domains of opposite chirality are created, these stay permanently even if the field is removed. The observed phenomenon is due to the symmetry breaking of achiral mesogens of rod-shaped molecules. These domains are similarly observed in the Nx phase. However for temperatures close or in the NF, the size of domains is reduced significantly below the wavelength of visible light. There is either a single domain with dipole moments parallel to the surface or domains antiparallel in the NF phase, not possible to determine in this experiment., Comment: 6 pages, 4 Figures

We analyze when an arbitrary matrix pencil is equivalent to a dissipative Hamiltonian pencil and show that this heavily restricts the spectral properties. In order to relax the spectral properties, we introduce matrix pencils with coefficients that have positive semidefinite Hermitian parts. We will make a detailed analysis of their spectral properties and their numerical range. In particular, we relate the Kronecker structure of these pencils to that of an underlying skew-Hermitian pencil and discuss their regularity, index, numerical range, and location of eigenvalues. Further, we study matrix polynomials with positive semidefinite Hermitian coefficients and use linearizations with positive semidefinite Hermitian parts to derive sufficient conditions for a spectrum in the left half plane and derive bounds on the index.

In this work, we present a parallel scheme for machine learning of partial differential equations. The scheme is based on the decomposition of the training data corresponding to spatial subdomains, where an individual neural network is assigned to each data subset. Message Passing Interface (MPI) is used for parallelization and data communication. We use convolutional neural network layers (CNN) to account for spatial connectivity. We showcase the learning of the linearized Euler equations to assess the accuracy of the predictions and the efficiency of the proposed scheme. These equations are of particular interest for aeroacoustic problems. A first investigation demonstrated a very good agreement of the predicted results with the simulation results. In addition, we observe an excellent reduction of the training time compared to the sequential version, providing an almost perfect scalability up to 64 CPU cores., Comment: Submitted to PDSEC workshop, IPDPS conference 2021. We will replace with the final version as soon as we have the DOI

Aspen and the Community College Research Center studied nine dual enrollment programs across three states--Florida, Ohio, and Washington--that have narrowed or closed equity gaps in dual enrollment for Black, Latinx, Indigenous, and Pacific Islander students. Based on this research, "The Dual Enrollment Playbook" describes the five principles that college and K-12 leaders can follow to design equitable dual enrollment programs. These five principles reflect the lessons that will make the most difference for historically underrepresented students of color, but these strategies may benefit students from low-income and other backgrounds as well. For each principle, the authors name several strategies, with examples, that the colleges and high schools they studied use to advance equitable access to and success in high-quality dual enrollment courses. When leaders apply these principles and champion practices and policies that prioritize equity as the ultimate goal, dual enrollment can truly accelerate the path to college and meaningful careers for all students. [For "Highlights from the Dual Enrollment Playbook: A Guide to Equitable Acceleration for Students," see ED608547.]

The computational design of materials with ionic bonds poses a critical challenge to thermodynamic modeling since density functional theory yields inaccurate predictions of their formation enthalpies. Progress requires leveraging physically insightful correction methods. The recently introduced coordination corrected enthalpies (CCE) method delivers accurate formation enthalpies with mean absolute errors close to room temperature thermal energy, i.e., 25meV/atom. The CCE scheme, depending on the number of cation-anion bonds and oxidation state of the cation, requires an automated analysis of the system to determine and apply the correction. Here, we present AFLOW-CCE -- our implementation of CCE into the AFLOW framework for computational materials design. It features a command line tool, a web interface and a Python environment. The workflow includes a structural analysis, automatically determines oxidation numbers, and accounts for temperature effects by parametrizing vibrational contributions to the formation enthalpy per bond., Comment: 11 pages, 4 figures, 2 tables

The relationship between the molecular structure and the formation of the NTB phase is still at an early stage of development. This is mainly related to molecular geometry, while the correlation between the NTB phase and the electronic structure is ambiguous. To explore the electronic effect on properties and stabilization of the NTB phase we investigated 2,3-difluoro-4,4-dipentyl-p-terphenyl dimers (DTC5Cn). We used IR polarized spectroscopy, which can at least in principle, bring information about the ordering in NTB phase. All dimers show a significant drop of the average value of the transition dipole moment d{\mu}/dQ for parallel dipoles at the transition to the NTB phase, and an increase for perpendicular dipoles, despite its remaining unchanged for the monomer. These results coincide well with DFT simulations of vibrational dipole derivatives for molecules assembled in pseudo-layers of the NTB phase. The DFT calculations were used to determine the geometric and electronic properties of the hydrogen bonded complexes. We have provided experimental and theoretical evidence of stabilization of the NTB phase by arrays of multiple hydrogen bonds (XF...HX, X-benzene ring)., Comment: 14 pages, 9 figures

The AFLOW Library of Crystallographic Prototypes has been extended to include a total of 1,100 common crystal structural prototypes (510 new ones with Part 3), comprising all of the inorganic crystal structures defined in the seven-volume Strukturbericht series published in Germany from 1937 through 1943. We cover a history of the Strukturbericht designation system, the evolution of the system over time, and the first comprehensive index of inorganic Strukturbericht designations ever published., Comment: 1885 pages, 1020 figures, volume 3 encyclopedia

The nanostructure of two novel sulfur containing dimer materials has been investigated experimentally by hard and by resonant tender X-ray scattering techniques. On cooling the dimers through the nematic to twist-bend nematic (N-NTB) phase transition, the correlation length associated with short-range positional order drops, while the heliconical orientational order becomes more correlated. The heliconical pitch shows a stronger temperature dependence near the N-NTB transition than observed in previously studied dimers, such as the CBnCB series of compounds. We explain both this strong variation and the dependence of the heliconical pitch on the length of the spacer connecting the monomer units by taking into account a temperature dependent molecular bend and intermolecular overlap. and. The heliconical structure is observed even in the upper 3-4{\deg}C range of the smectic phase that forms just below the NTB state. The coexistence of smectic layering and the heliconical order indicates a SmCTB -type phase where the rigid units of the dimers are tilted with respect to the layer normal in order to accommodate the bent conformation of the dimers, but the tilt direction rotates along the heliconical axis. This is potentially similar to the SmCTB phase reported by Abberley et al (Nat. Commun. 2018, 9, 228) below a SmA phase., Comment: 24 pages, 7 figures

IR polarized spectroscopy was employed, to obtain the three components of IR absorbance for a series DTC5Cn (n=5,7,9,11) of bent-shaped dimers containing double fluorinated terphenyl core. Then, they were used to calculate both uniaxial (S) and biaxial (D) order parameters, for various molecular groups of dimers. The molecule bend was estimated due to observed difference between S parameters for the terphenyl core and central hydrocarbon linker. It is found to be significant in N phase despite almost no macroscopic director bend. The temperature dependence of the order parameter, S, distinctly reverses its monotonic trend of increase to decrease at the transition temperature, TN-NTB to the NTB phase as result of the director tilt in the NTB phase. The biaxial order parameter, D, is negligible in the N phase, and then starts increasing on entering the NTB temperature, similarly to sin2q. The local director curvature is found to be controlled by the molecular biaxiality parameter., Comment: 16 pages, 10 figures

This work is based on the seminar titled ``Resiliency in Numerical Algorithm Design for Extreme Scale Simulations'' held March 1-6, 2020 at Schloss Dagstuhl, that was attended by all the authors. Naive versions of conventional resilience techniques will not scale to the exascale regime: with a main memory footprint of tens of Petabytes, synchronously writing checkpoint data all the way to background storage at frequent intervals will create intolerable overheads in runtime and energy consumption. Forecasts show that the mean time between failures could be lower than the time to recover from such a checkpoint, so that large calculations at scale might not make any progress if robust alternatives are not investigated. More advanced resilience techniques must be devised. The key may lie in exploiting both advanced system features as well as specific application knowledge. Research will face two essential questions: (1) what are the reliability requirements for a particular computation and (2) how do we best design the algorithms and software to meet these requirements? One avenue would be to refine and improve on system- or application-level checkpointing and rollback strategies in the case an error is detected. Developers might use fault notification interfaces and flexible runtime systems to respond to node failures in an application-dependent fashion. Novel numerical algorithms or more stochastic computational approaches may be required to meet accuracy requirements in the face of undetectable soft errors. The goal of this Dagstuhl Seminar was to bring together a diverse group of scientists with expertise in exascale computing to discuss novel ways to make applications resilient against detected and undetected faults. In particular, participants explored the role that algorithms and applications play in the holistic approach needed to tackle this challenge., Comment: 45 pages, 3 figures, submitted to The International Journal of High Performance Computing Applications

At ambient pressure tin transforms from its ground-state semi-metal $\alpha$-Sn (diamond structure) phase to the compact metallic $\beta$-Sn phase at 13$^\circ$C (286K). There may be a further transition to the simple hexagonal $\gamma$-Sn above 450K. These relatively low transition temperatures are due to the small energy differences between the structures, $\approx 20$\,meV/atom between $\alpha$- and $\beta$-Sn. This makes tin an exceptionally sensitive test of the accuracy of density functionals and computational methods. Here we use the high-throughput Automatic-FLOW (AFLOW) method to study the energetics of tin in multiple structures using a variety of density functionals. We look at the successes and deficiencies of each functional. As no functional is completely satisfactory, we look Hubbard U corrections and show that the Coulomb interaction can be chosen to predict the correct phase transition temperature. We also discuss the necessity of testing high-throughput calculations for convergence for systems with small energy differences., Comment: 17 pages

The accelerated growth rate of repository entries in crystallographic databases makes it arduous to identify and classify their prototype structures. The open-source AFLOW-XtalFinder package was developed to solve this problem. It symbolically maps structures into standard designations following the AFLOW Prototype Encyclopedia and calculates the internal degrees of freedom consistent with the International Tables for Crystallography. To ensure uniqueness, structures are analyzed and compared via symmetry, local atomic geometries, and crystal mapping techniques, simultaneously grouping them by similarity. The software i. distinguishes distinct crystal prototypes and atom decorations, ii. determines equivalent spin configurations, iii. reveals compounds with similar properties, and iv. guides the discovery of unexplored materials. The operations are accessible through a Python module ready for workflows, and through command line syntax. All the 4+ million compounds in the AFLOW.org repositories are mapped to their ideal prototype, allowing users to search database entries via symbolic structure-type. Furthermore, 15,000 unique structures - sorted by prevalence - are extracted from the AFLOW-ICSD catalog to serve as future prototypes in the Encyclopedia., Comment: 25 pages, 6 figures

We present a Gauss-Newton-Krylov solver for large deformation diffeomorphic image registration. We extend the publicly available CLAIRE library to multi-node multi-graphics processing unit (GPUs) systems and introduce novel algorithmic modifications that significantly improve performance. Our contributions comprise ($i$) a new preconditioner for the reduced-space Gauss-Newton Hessian system, ($ii$) a highly-optimized multi-node multi-GPU implementation exploiting device direct communication for the main computational kernels (interpolation, high-order finite difference operators and Fast-Fourier-Transform), and ($iii$) a comparison with state-of-the-art CPU and GPU implementations. We solve a $256^3$-resolution image registration problem in five seconds on a single NVIDIA Tesla V100, with a performance speedup of 70% compared to the state-of-the-art. In our largest run, we register $2048^3$ resolution images (25 B unknowns; approximately 152$\times$ larger than the largest problem solved in state-of-the-art GPU implementations) on 64 nodes with 256 GPUs on TACC's Longhorn system., Comment: Proc ACM/IEEE Conference on Supercomputing 2020 (accepted for publication)

3D image registration is one of the most fundamental and computationally expensive operations in medical image analysis. Here, we present a mixed-precision, Gauss--Newton--Krylov solver for diffeomorphic registration of two images. Our work extends the publicly available CLAIRE library to GPU architectures. Despite the importance of image registration, only a few implementations of large deformation diffeomorphic registration packages support GPUs. Our contributions are new algorithms to significantly reduce the run time of the two main computational kernels in CLAIRE: calculation of derivatives and scattered-data interpolation. We deploy (i) highly-optimized, mixed-precision GPU-kernels for the evaluation of scattered-data interpolation, (ii) replace Fast-Fourier-Transform (FFT)-based first-order derivatives with optimized 8th-order finite differences, and (iii) compare with state-of-the-art CPU and GPU implementations. As a highlight, we demonstrate that we can register $256^3$ clinical images in less than 6 seconds on a single NVIDIA Tesla V100. This amounts to over 20$\times$ speed-up over the current version of CLAIRE and over 30$\times$ speed-up over existing GPU implementations., Comment: 20 pages, 6 figures, 8 tables

Elastic moduli of liquid crystals, known as Frank constants, are of quintessential importance for understanding fundamental properties of these materials and for the design of their applications. Although there are many methods to measure the Frank constants in the nematic phase, little is known about the elastic constants of the chiral version of the nematic, the so-called cholesteric liquid crystal, since the helicoidal structure of the cholesteric renders these methods inadequate. Here we present a technique to measure the bend modulus $K_{33}$ of cholesterics that is based on the electrically tunable reflection of light at an oblique helicoidal $Ch_{OH}$ cholesteric structure. $K_{33}$ is typically smaller than 0.6 pN, showing a non-monotonous temperature dependence with a slight increase near the transition to the twist-bend phase. $K_{33}$ depends strongly on the molecular composition. In particular, chiral mixtures that contain the flexible dimer 1'',7''-bis(4-cyanobiphenyl-4'-yl) heptane (CB7CB) and rod-like molecules such as pentylcyanobiphenyl (5CB) show a $K_{33}$ value that is 5 times smaller than $K_{33}$ of pure CB7CB or of mixtures of CB7CB with chiral dopants. Furthermore, $K_{33}$ in CB11CB doped with a chiral agent is noticeably smaller than $K_{33}$ in a similarly doped CB7CB which is explained by the longer flexible link in CB11CB. The proposed technique allows a direct in-situ determination of how the molecular composition, molecular structure and molecular chirality affect the elastic properties of chiral liquid crystals., Comment: 20 pages, 8 figures

We report new measurements of millimeter-wave power spectra in the angular multipole range $2000 \le \ell \le 11,000$ (angular scales $5^\prime \gtrsim \theta \gtrsim 1^\prime$). By adding 95 and 150\,GHz data from the low-noise 500 deg$^2$ SPTpol survey to the SPT-SZ three-frequency 2540 deg$^2$ survey, we substantially reduce the uncertainties in these bands. These power spectra include contributions from the primary cosmic microwave background, cosmic infrared background, radio galaxies, and thermal and kinematic Sunyaev-Zel'dovich (SZ) effects. The data favor a thermal SZ (tSZ) power at 143\,GHz of $D^{\rm tSZ}_{3000} = 3.42 \pm 0.54~ \mu {\rm K}^2$ and a kinematic SZ (kSZ) power of $D^{\rm kSZ}_{3000} = 3.0 \pm 1.0~ \mu {\rm K}^2$. This is the first measurement of kSZ power at $\ge 3\,\sigma$. We study the implications of the measured kSZ power for the epoch of reionization, finding the duration of reionization to be $\Delta z_{re} = 1.0^{+1.6}_{-0.7}$ ($\Delta z_{re}< 4.1$ at 95% confidence), when combined with our previously published tSZ bispectrum measurement., Comment: Submitted to ApJ, 16 pages. (revised portions of the introduction and description of bandpower estimation)

We study the characterization of several distance problems for linear differential-algebraic systems with dissipative Hamiltonian structure. Since all models are only approximations of reality and data are always inaccurate, it is an important question whether a given model is close to a 'bad' model that could be considered as ill-posed or singular. This is usually done by computing a distance to the nearest model with such properties. We will discuss the distance to singularity and the distance to the nearest high index problem for dissipative Hamiltonian systems. While for general unstructured differential-algebraic systems the characterization of these distances are partially open problems, we will show that for dissipative Hamiltonian systems and related matrix polynomials there exist explicit characterizations that can be implemented numerically.