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We investigate the convergence of quasi-particle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly dense integration meshes in reciprocal space. The quasi-particle energies are computed at the level of equation-of-motion coupled-cluster theory for ionization (IP-EOM-CC) and electron attachment processes (EA-EOM-CC). By introducing an electronic correlation structure factor, the expected asymptotic convergence rates for systems with different dimensionality are formally derived. We rigorously test these derivations through numerical simulations for trans-Polyacetylene using IP/EA-EOM-CCSD and the G0W0@HF approximation, which confirm the predicted convergence behavior. Our findings provide a solid foundation for efficient schemes to correct finite-size errors in IP/EA-EOM-CCSD calculations., Comment: 16 pages, 9 figures

The RD50-MPW4 is the latest HV-CMOS pixel sensor from the CERN-RD50-CMOS working group, designed to evaluate the HV-CMOS technology in terms of spatial resolution, radiation hardness and timing performance. Fabricated by LFoundry using a 150nm process, it features an improved architecture to mitigate crosstalk, which has been an issue with the predecessor RD50-MPW3, allowing more sensitive threshold settings and full matrix operation. Enhancements include separated power domains for peripheral and in-pixel digital readout, a new backside-biasing step, and an improved guard ring structure supporting biasing up to 500V, significantly boosting radiation hardness. Laboratory measurements and test beam results presented in this paper show significant improvements over its predecessor regarding noise behavior, spatial resolution, and efficiency., Comment: Preprint version of Proceedings of Pisa meeting 2024

Quantum mechanical many-electron calculations can predict properties of atoms, molecules and even complex materials. The employed computational methods play a quintessential role in many scientifically and technologically relevant research fields. However, a question of paramount importance is whether approximations aimed at reducing the computational complexity for solving the many-electron Schr\"odinger equation, are accurate enough. Here, we investigate recently reported discrepancies of noncovalent interaction energies for large molecules predicted by two of the most widely-trusted many-electron theories: diffusion quantum Monte Carlo and coupled-cluster theory. We are able to unequivocally pin down the source of the puzzling discrepancies and present modifications to widely-used coupled-cluster methods needed for more accurate noncovalent interaction energies of large molecules on the hundred-atom scale. This enhances the reliability of predictions from quantum mechanical many-electron theories across a wide range of critical applications, including drug design, catalysis, and the innovation of new functional materials, such as those for renewable energy technologies., Comment: 14 pages, 3 figures, 2 tables

We describe the planned near-term and potential longer-term upgrades of the Belle II detector at the SuperKEKB electron-positron collider operating at the KEK laboratory in Tsukuba, Japan. These upgrades will allow increasingly sensitive searches for possible new physics beyond the Standard Model in flavor, tau, electroweak and dark sector physics that are both complementary to and competitive with the LHC and other experiments., Comment: Editor: F. Forti 170 pages

We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To this end, coupled-cluster doubles (CCD) theory is applied to the three dimensional uniform electron gas for a range of densities, basis set sizes and electron numbers. We present a detailed analysis of individual, diagrammatically decomposed contributions to the amplitudes at the level of CCD theory. In particular, we show that only two terms from the amplitude equations contribute to the asymptotic large-momentum behavior of the transition structure factor, corresponding to the cusp region at short interelectronic distances. However, due to the coupling present in the amplitude equations, all decomposed correlation energy contributions show the same asymptotic convergence behavior to the complete basis set limit. These findings provide an additional rationale for the success of a recently proposed correction to the basis set incompleteness error (BSIE) of coupled-cluster theory. Lastly, we examine the BSIE in the coupled-cluster doubles plus perturbative triples [CCD(T)] method, as well as in the newly proposed coupled-cluster doubles plus complete perturbative triples [CCD(cT)] method., Comment: 16 pages, 7 figures, 1 table

The silicon vertex detector (SVD) is installed at the heart of the Belle II experiment, taking data at the high-luminosity $B$-Factory SuperKEKB since 2019. The detector has shown a stable and above-99\% hit efficiency, with a large signal-to-noise in all sensors since the beginning of data taking. Cluster position and time resolution have been measured with 2020 and 2022 data and show excellent performance and stability. The effect of radiation damage is visible, but not affecting the performance. As the luminosity increases, higher machine backgrounds are expected and the excellent hit-time information in SVD can be exploited for background rejection. In particular, we have recently developed a novel procedure to select hits by grouping them event-by-event based on their time. This new procedure allows a significant reduction of the fake rate, while preserving the tracking efficiency, and it has therefore replaced the previous cut-based procedure. We have developed a method that uses the SVD hits to estimate the track time (previously unavailable) and the collision time. It has a similar precision to the estimate based on the drift chamber but its execution time is three orders of magnitude smaller, allowing a faster online reconstruction that is crucial in a high luminosity regime. The track time is a powerful information provided to analysis that allows, together with the above-mention grouping selection, to raise the occupancy limit above that expected at nominal luminosity, leaving room for a safety factor. Finally, in June 2022 the data taking of the Belle II experiment was stopped to install a new two-layer DEPFET detector (PXD) and upgrade components of the accelerator. The whole silicon tracker (PXD+SVD) has been extracted from Belle II, the new PXD installed, the detector closed and commissioned. We briefly describe the SVD results of this upgrade., Comment: 16$^{\text{th}}$ Topical Seminar on Innovative Particle and Radiation Detectors (IPRD23) 25--29 September 2023 Siena, Italy

The Belle II experiment at KEK in Japan considers upgrading its vertex detector system to address the challenges posed by high background levels caused by the increased luminosity of the SuperKEKB collider. One proposal for upgrading the vertex detector aims to install a 5-layer all monolithic pixel vertex detector based on fully depleted CMOS sensors in 2027. The new system will use the OBELIX MAPS chips to improve background robustness and reduce occupancy levels through small and fast pixels. This causes better track finding, especially for low transverse momenta tracks. This text will focus on the predecessor of the OBELIX sensor, the TJ-Monopix2, presenting laboratory and test beam results on pixel response, efficiency, and spatial resolution., Comment: 8 pages, 8 figures, Proceedings for 24th international Workshop on Radiation Imaging Detectors,25-29 JUNE 20233 Oslo

We propose an algorithm that aims at minimizing the inter-node communication volume for distributed and memory-efficient tensor contraction schemes on modern multi-core compute nodes. The key idea is to define processor grids that optimize intra-/inter-node communication volume in the employed contraction algorithms. We present an implementation of the proposed node-aware communication algorithm into the Cyclops Tensor Framework (CTF). We demonstrate that this implementation achieves a significantly improved performance for matrix-matrix-multiplication and tensor-contractions on up to several hundreds modern compute nodes compared to conventional implementations without using node-aware processor grids. Our implementation shows good performance when compared with existing state-of-the-art parallel matrix multiplication libraries (COSMA and ScaLAPACK). In addition to the discussion of the performance for matrix-matrix-multiplication, we also investigate the performance of our node-aware communication algorithm for tensor contractions as they occur in quantum chemical coupled-cluster methods. To this end we employ a modified version of CTF in combination with a coupled-cluster code (Cc4s). Our findings show that the node-aware communication algorithm is also able to improve the performance of coupled-cluster theory calculations for real-world problems running on tens to hundreds of compute nodes., Comment: 15 pages, 4 figures

Coupled-cluster theories can be used to compute ab initio electronic correlation energies of real materials with systematically improvable accuracy. However, the widely-used coupled cluster singles and doubles plus perturbative triples (CCSD(T)) method is only applicable to insulating materials. For zero-gap materials the truncation of the underlying many-body perturbation expansion leads to an infrared catastrophe. Here, we present a novel perturbative triples formalism that yields convergent correlation energies in metallic systems. Furthermore, the computed correlation energies for the three dimensional uniform electron gas at metallic densities are in good agreement with quantum Monte Carlo results. At the same time the newly proposed method retains all desirable properties of CCSD(T) such as its accuracy for insulating systems as well as its low computational cost compared to a full inclusion of the triples. This paves the way for ab initio calculations of real metals with chemical accuracy., Comment: 6 pages, 1 figure, 1 table plus a supplemental material of 14 pages, 4 figures and 1 table

The CERN-RD50 CMOS working group develops the RD50-MPWseries of monolithic high-voltage CMOS pixel sensors for potential use in future high luminosity experiments such as the HL-LHC and FCC-hh. In this contribution, the design of the latest prototype in this series, RD50-MPW3, is presented. An overview of its pixel matrix and digital readout periphery is given, with discussion of the new structures implemented in the chip and the problems they aim to solve. The main analog and digital features of the sensor are already tested and initial laboratory characterisation of the chip is presented.

Treatment planning in ion beam therapy requires accurate knowledge of the relative stopping power (RSP) distribution within the patient. Currently, RSP maps are obtained via conventional x-ray computed tomography (CT) by converting the measured attenuation coefficients of photons into RSP values for ions. Alternatively, to avoid conversion errors that are inherent to this method, ion computed tomography (iCT) can be used since it allows determining the RSP directly. In typical iCT systems, which usually consist of a tracking system and a separate residual energy detector, the RSP is obtained by measuring the particle trajectory and the corresponding water equivalent path length (WEPL) of single ions travelling through the patient. Within this work, we explore a novel iCT approach which does not require a residual energy detector. Instead, the WEPL is estimated indirectly by determining the change in time of flight (TOF) due to the energy loss along the ion's path. For this purpose, we have created a Geant4 model of a TOF-iCT system based on low gain avalanche detectors (LGADs), which are fast 4D-tracking detectors that can measure the time of arrival and position of individual particles with high spatial and time precision. To assess the performance of this TOF-iCT concept, we determined the RSP resolution and accuracy for different system settings using the Catphan CTP404 sensitometry phantom. Within the set of investigated system parameters, the lower limit of the RSP accuracy was found at 0.91%, demonstrating the proof-of-principle of this novel TOF-iCT concept. The main advantage of using this approach is that it could potentially facilitate clinical integration due to its compact design, which, however, requires experimental verification and an improvement of the current WEPL calibration procedure.

The Silicon Vertex Detector (SVD), with its four double-sided silicon strip sensor layers, is one of the two vertex sub-detectors of Belle II operating at SuperKEKB collider (KEK, Japan). Since 2019 and the start of the data taking, the SVD has demonstrated a reliable and highly efficient operation, even running in an environment with harsh beam backgrounds that are induced by the world's highest instantaneous luminosity. In order to provide the best quality track reconstruction with an efficient pattern recognition and track fit, and to correctly propagate the uncertainty on the hit's position to the track parameters, it is crucial to precisely estimate the resolution of the cluster position measurement. Several methods for estimating the position resolution directly from the data will be discussed., Comment: 4 pages, The 30th International Workshop on Vertex Detectors

Coupled cluster (CC) theory is often considered the gold standard of quantum-chemistry. For solids, however, the available software is scarce. We present CC-aims, which can interface ab initio codes with localized atomic orbitals and the CC for solids (CC4S) code by the group of A. Gr\"uneis. CC4S features a continuously growing selection of wave function-based methods including perturbation and CC theory. The CC-aims interface was developed for the FHI-aims code (https://fhi-aims.org) but is implemented such that other codes may use it as a starting point for corresponding interfaces. As CC4S offers treatment of both molecular and periodic systems, the CC-aims interface is a valuable tool, where DFT is either too inaccurate or too unreliable, in theoretical chemistry and materials science alike., Comment: Currently reviewed for publication in the JOSS journal (review process: https://github.com/openjournals/joss-reviews/issues/4040 ). The conciseness of the paper is due to the required word count of less than 1000 words by the journal (see https://joss.readthedocs.io/en/latest/submitting.html#what-should-my-paper-contain ). This manuscript is complete and introduces a new piece of software

The RD50-CMOS group aims to design and study High Voltage CMOS (HVCMOS) chips for use in a high radiation environment. Currently, measurements are performed on RD50-MPW2 chip, the second prototype developed by this group. The active matrix of the prototype consists of 8x8 pixels with analog front end. Details of the analog front end and simulations have been already published earlier. This contribution focuses on the Caribou based readout system of the active matrix. Each pixel of the active matrix can be readout one after the other. Relevant aspects of hardware, firmware and software are introduced. As a first stage, firmware for a standalone setup is introduced and details on data flow are given. Afterwards, a second stage of the firmware capable of synchronizing with other detectors and accepting triggers is presented, focusing on operation of the chip in combination with a tracking telescope to measure efficiency and residuals., Comment: Published under licence in Journal of Physics: Conference Series by IOP Publishing Ltd. CC-BY Content from this work may be used under the terms of the Creative Commons Attribution 4.0 International licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI

In 2019 the Belle II experiment started data taking at the asymmetric SuperKEKB collider (KEK, Japan) operating at the Y(4S) resonance. Belle II will search for new physics beyond the Standard Model by collecting an integrated luminosity of 50~ab$^{-1}$. The silicon vertex detector (SVD), consisting of four layers of double-sided silicon strip sensors, is one of the two vertex sub-detectors. The SVD extrapolates the tracks to the inner pixel detector (PXD) with enough precision to correctly identify hits in the PXD belonging to the track. In addition the SVD has standalone tracking capability and utilizes ionization to enhance particle identification in the low momentum region. The SVD is operating reliably and with high efficiency, despite exposure to the harsh beam background of the highest peak-luminosity collider ever built. High signal-to-noise ratio and hit efficiency have been measured, as well as the spatial resolution; all these quantities show excellent stability over time. Data-simulation agreement on cluster properties has recently been improved through a careful tuning of the simulation. The precise hit-time resolution can be exploited to reject out-of-time hits induced by beam background, which will make the SVD more robust against higher levels of background. During the first three years of running, radiation damage effects on strip noise, sensor currents and depletion voltage have been observed, as well as some coupling capacitor failure due to intense radiation bursts. None of these effects cause significant degradation in the detector performance., Comment: 7 pages, 5 figures, proceedings contribution at the 12th International Conference on Position Sensitive Detectors

A first-principles study of the adsorption of a single water molecule on a layer of graphitic carbon nitride employing an embedding approach is presented. The embedding approach involves an algorithm to obtain localized Wannier orbitals of various types expanded in a plane-wave basis and intrinsic atomic orbital projectors. The localized occupied orbitals are employed in combination with unoccupied natural orbitals to perform many-electron perturbation theory calculations of local fragments. The fragments are comprised of a set of localized orbitals close to the adsorbed water molecule. Although the surface model contains more than 100 atoms in the simulation cell, the employed fragments are small enough to allow for calculations using high-level theories up to the coupled cluster ansatz with single, double and perturbative triple particle-hole excitation operators (CCSD(T)). To correct for the missing long-range correlation energy contributions to the adsorption energy, we embed CCSD(T) theory into the direct random phase approximation, yielding rapidly convergent adsorption energies with respect to the fragment size. Convergence of computed binding energies with respect to the virtual orbital basis set is achieved employing a number of recently developed techniques. Moreover, we discuss fragment size convergence for a range of approximate many-electron perturbation theories. The obtained benchmark results are compared to a number of density functional calculations., Comment: 12 pages, 7 figures

For dose calculations in ion beam therapy, it is vital to accurately determine the relative stopping power (RSP) distribution within the treated volume. Currently, RSP values are extrapolated from Hounsfield units (HU), measured with x-ray computed tomography (CT), which entails RSP inaccuracies due to conversion errors. A suitable method to improve the treatment plan accuracy is proton computed tomography (pCT). A typical pCT system consists of a tracking system and a separate residual energy (or range) detector to measure the RSP distribution directly. This paper introduces a novel pCT system based on a single detector technology, namely low gain avalanche detectors (LGADs). LGADs are fast 4D-tracking detectors, which can be used to simultaneously measure the particle position and time with precise timing and spatial resolution. In contrast to standard pCT systems, the residual energy is determined via a time-of-flight (TOF) measurement between different 4D-tracking stations. The design parameters for a realistic proton computed tomography system based on 4D-tracking detectors were studied and optimized using Monte Carlo simulations. The RSP accuracy and RSP resolution were measured inside the inserts of the CTP404 phantom to estimate the performance of the pCT system. After introducing a dedicated calibration procedure for the TOF calorimeter, RSP accuracies < 0.6 % could be achieved. Furthermore, the design parameters with the strongest impact on the RSP resolution were identified and a strategy to improve RSP resolution is proposed., Comment: Preprint submitted to Physics in Medicine and Biology. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it

Particle therapy is an established method to treat deep-seated tumours using accelerator-produced ion beams. For treatment planning, the precise knowledge of the relative stopping power (RSP) within the patient is vital. Conversion errors from x-ray computed tomography (CT) measurements to RSP introduce uncertainties in the applied dose distribution. Using a proton computed tomography (pCT) system to measure the SP directly could potentially increase the accuracy of treatment planning. A pCT demonstrator, consisting of double-sided silicon strip detectors (DSSD) as tracker and plastic scintillator slabs coupled to silicon photomultipliers (SiPM) as a range telescope, was developed. After a significant hardware upgrade of the range telescope, a 3D tomogram of an aluminium stair phantom was recorded at the MedAustron facility in Wiener Neustadt, Austria. In total, 80 projections with 6.5x10^5 primary events were acquired and used for the reconstruction of the RSP distribution in the phantom. After applying a straight-line approximation for the particle path inside the phantom, the most probable value (MPV) of the RSP distribution could be measured with an accuracy of 0.59%. The RSP resolution inside the phantom was only 9.3% due to a limited amount of projections and measured events per projection., Comment: Preprint submitted to the open-access Journal of Physics: Conference Series. (TIPP2021 conference proceedings). IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it

We present a basis set correction scheme for the coupled-cluster singles and doubles (CCSD) method. The scheme is based on employing frozen natural orbitals (FNOs) and diagrammatically decomposed contributions to the electronic correlation energy that dominate the basis set incompleteness error (BSIE). As recently discussed in [https://doi.org/10.1103/PhysRevLett.123.156401], the BSIE of the CCSD correlation energy is dominated by the second-order M{\o}ller-Plesset (MP2) perturbation energy and the particle-particle ladder term. Here, we derive a simple approximation to the BSIE of the particle-particle ladder term that effectively corresponds to a rescaled pair-specific MP2 BSIE, where the scaling factor depends on the spatially averaged correlation hole depth of the coupled-cluster and first-order pair wavefunctions. The evaluation of the derived expressions is simple to implement in any existing code. We demonstrate the effectiveness of the method for the uniform electron gas. Furthermore, we apply the method to coupled-cluster theory calculations of atoms and molecules using FNOs. Employing the proposed correction and an increasing number of FNOs per occupied orbital, we demonstrate for a test set that rapidly convergent closed and open-shell reaction energies, atomization energies, electron affinities, and ionization potentials can be obtained. Moreover, we show that a similarly excellent trade-off between required virtual orbital basis set size and remaining BSIEs can be achieved for the perturbative triples contribution to the CCSD(T) energy employing FNOs and the (T*) approximation.

MedAustron is a synchrotron-based particle therapy centre located in Wiener Neustadt, Austria. It features three irradiation rooms for particle therapy, where proton beams with energies up to 252.7 MeV and carbon ions of up to 402.8 MeV/u are available for cancer treatment. In addition to the treatment rooms, MedAustron features a unique beamline exclusively for non-clinical research (NCR). This research beamline is also commissioned for proton energies up to 800 MeV, while available carbon ion energies correspond to the ones available in the clinical treatment rooms. Based on the requirements for particle therapy, all irradiation rooms offer particle rates of up to 10^9 particles/s for protons and 10^7 particles/s for carbon ions. However, for research purposes, lower particle fluxes are required and were therefore commissioned for the NCR beamline. Three particle flux settings with particle rates ranging from ~2.4x10^3 particles/s to ~5.2x10^6 particles/s were established for seven proton energies below 252.7 MeV. In addition to the particle rate, the spot sizes and beam energies were measured for these settings. Furthermore, three low flux settings for 800 MeV protons with particle rates ranging from ~2x10^3 particles/s to ~1.3x10^6 particles/s were commissioned. Since the commissioned low flux settings are in a regime well below the limits of the available standard beam diagnostics, setting up the beam under these new operational conditions entirely relied on the use of external detectors. Furthermore, a beam position measurement based alignment without using the standard beam profile monitors was performed for 800 MeV protons., Comment: Preprint submitted to NIM A (first revision)

We present an implementation of equation of motion coupled-cluster singles and doubles (EOM-CCSD) theory using periodic boundary conditions and a plane wave basis set. Our implementation of EOM-CCSD theory is applied to study $F$-centers in alkaline earth oxides employing a periodic supercell approach. The convergence of calculated electronic excitation energies for neutral color centers in MgO, CaO and SrO crystals with respect to orbital basis set and system size is explored. We discuss extrapolation techniques that approximate excitation energies in the complete basis set limit and reduce finite size errors. Our findings demonstrate that EOM-CCSD theory can predict optical absorption energies of $F$-centers in good agreement with experiment. Furthermore, we discuss calculated emission energies corresponding to the decay from triplet to singlet states, responsible for the photoluminescence properties. Our findings are compared to experimental and theoretical results available in literature.

An extensive comparison of the path uncertainty in single particle tracking systems for ion imaging was carried out based on Monte Carlo simulations. The spatial resolution as function of system parameters such as geometry, detector properties and the energy of proton and helium beams was investigated to serve as a guideline for hardware developments. Primary particle paths were sampled within a water volume and compared to the most likely path estimate obtained from detector measurements, yielding a depth-dependent uncertainty envelope. The maximum uncertainty along this curve was converted to a conservative estimate of the minimal radiographic pixel spacing for a single set of parameter values. Simulations with various parameter settings were analysed to obtain an overview of the reachable pixel spacing as function of system parameters. The results were used to determine intervals of detector material budget and position resolution that yield a pixel spacing small enough for clinical dose calculation. To ensure a pixel spacing below 2 mm, the material budget of a detector should remain below 0.25 % for a position resolution of 200 $\mathrm{\mu m}$ or below 0.75 % for a resolution of 10 $\mathrm{\mu m}$. Using protons, a sub-millimetre pixel size could not be achieved for a phantom size of 300 mm or at a large clearance. With helium ions, a sub-millimetre pixel spacing could be achieved even for a large phantom size and clearance, provided the position resolution was less than 100 $\mathrm{\mu m}$ and material budget was below 0.75 %., Comment: 19 pages, 6 figures, submitted to Phys. Med. Biol

Ion beam therapy has become a frequently applied form of cancer therapy over the last years. The advantage of ion beam therapy over conventional radiotherapy using photons is the strongly localized dose deposition, leading to a reduction of dose applied to surrounding healthy tissue. Currently, treatment planning for proton therapy is based on X-ray computed tomography, which entails certain sources of inaccuracy in alculation of the stopping power (SP). A more precise method to acquire the SP is to directly use high energy protons (or other ions such as carbon) and perform proton computed tomography (pCT). With this method, the ions are tracked prior to entering and after leaving the patient and finally their residual energy is measured at the very end. Therefore, an ion imaging demonstrator, comprising a tracking telescope made from double-sided silicon strip detectors and a range telescope as a residual energy detector, was set up. First measurements with this setup were performed at beam tests at MedAustron, a center for ion therapy and research in \mbox{Wiener Neustadt}, \mbox{Austria}. The facility provides three rooms for cancer treatment with proton beams as well as one which is dedicated to non-clinical research. This contribution describes the principle of ion imaging with proton beams in general as well as the design of the experimental setup. Moreover, first results from simulations and recent beam tests as well as ideas for future developments will be presented., Comment: 7 pages, 11 figures, proceedings of the "HSTD12: 12th International "Hiroshima" Symposium on the Development and Application of Semiconductor Tracking Detectors (HSTD12)", 14-18 Dec 2019, Hiroshima (Japan), to be submitted to Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment