arXiv subjects

Steffen Hauf

Publications and source records attributed to Steffen Hauf.

18 recordsLinked to original sources

arXiv2026

From Overload to Insights: How AI Agents Can Support Scientists in Analyzing Complex Data

Scientists at European XFEL conduct experiments that generate very large and complex datasets. The subsequent data analysis is challenging as scientists must combine their domain expertise with facility- and software-specific knowledge scattered across documentation, tools, and support channels. To address this problem, we designed and evaluated an agentic AI system tailored to the scientists' needs and integrated with the high-performance computing environment of European XFEL. Using a design science research approach, we conducted a rapid literature review, a systematic evaluation of 16 AI tools, multiple interviews, a focus group, and a user study with experts at European XFEL to develop and evaluate two prototypes. Our study identifies key knowledge challenges in scientific data analysis, derives requirements for an AI agent that supports knowledge retrieval and source code generation, and proposes design recommendations for a specialized system adaptable to the evolving AI tool landscape. These findings provide guidance for developing maintainable AI support in highly specialized scientific environments.

cs.AI↗

arXiv2025

On the Influence of Parallax Effects in Thick Silicon Sensors in Coherent Diffraction Imaging

Structure determination is a key application of XFELs and 4th generation synchrotron sources, particularly using the coherent and pulsed X-ray radiation from X-ray free-electron lasers (XFEL). Scientific interest focuses on understanding the physical, biological, and chemical properties of samples at the nanometer scale. The X-rays from XFELs enable Coherent X-ray Diffraction Imaging (CXDI), where coherent X-rays irradiate a sample, and a far-field diffraction pattern is captured by an imaging detector. By the nature of the underlying physics, the resolution, at which the sample can be probed with the CXDI technique, is limited by the wavelength of the X-ray radiation and the exposure time if a detector can record the diffraction pattern to very large scattering angles. The resolution that can be achieved under real experimental conditions, depends strongly on additional parameters. The Shannon pixel size, linked to the detector resolution, the coherent dose that can be deposited in the sample without changing its structure, the image contrast, and the signal-to-noise ratio of the detected scattered radiation at high $q$, i.e. at high scattering angles $2Θ$, have a strong influence on the resolution. The signal-to-noise ratio at high $q$ defines the "effective" maximum solid angle in a specific experiment setup up to which a detector can efficiently detect a signal and in consequence determines the achievable resolution. The image contrast defines how well bright image features can be distinguished from dark ones. We present the preliminary results of our study on the influence of the PSF on SNR, image contrast, position resolution, and achievable sample resolution for different pixel sizes.

physics.ins-det↗

arXiv2024

Analysis of long-lived effects in high-repetition-rate stroboscopic transient X-ray absorption experiments on thin films

Time-resolved X-ray absorption spectroscopy (tr-XAS) has been shown to be a versatile measurement technique for investigating non-equilibrium dynamics. Novel X-ray free electron laser (XFEL) facilities like the European XFEL offer increased repetition rates for stroboscopic XAS experiments through a burst operation mode, which enables measurements with up to 4.5 MHz. These higher repetition rates lead to higher data acquisition rates but can also introduce long-lived excitations that persist and thus build up during each burst. Here, we report on such long-lived effects in Ni and NiO thin film samples that were measured at the European XFEL. We disentangle the long-lived excitations from the initial pump-induced change and perform a detailed modelling-based analysis of how they modify transient X-ray spectra. As a result, we link the long-lived effects in Ni to a local temperature increase, as well as the effects in NiO to excited charge carrier trapping through polaron formation. In addition, we present possible correction methods, as well as discuss ways in which the effects of these long-lived excitations could be minimized for future time-resolved X-ray absorption spectroscopy measurements.

cond-mat.mtrl-sci↗

arXiv2023

Photon shot-noise limited transient absorption soft X-ray spectroscopy at the European XFEL

Femtosecond transient soft X-ray Absorption Spectroscopy (XAS) is a very promising technique that can be employed at X-ray Free Electron Lasers (FELs) to investigate out-of-equilibrium dynamics for material and energy research. Here we present a dedicated setup for soft X-rays available at the Spectroscopy & Coherent Scattering (SCS) instrument at the European X-ray Free Electron Laser (EuXFEL). It consists of a beam-splitting off-axis zone plate (BOZ) used in transmission to create three copies of the incoming beam, which are used to measure the transmitted intensity through the excited and unexcited sample, as well as to monitor the incoming intensity. Since these three intensity signals are detected shot-by-shot and simultaneously, this setup allows normalized shot-by-shot analysis of the transmission. For photon detection, the DSSC imaging detector, which is capable of recording up to 800 images at 4.5 MHz frame rate during the FEL burst, is employed and allows approaching the photon shot-noise limit. We review the setup and its capabilities, as well as the online and offline analysis tools provided to users.

physics.ins-det↗

arXiv2022

The interplay of local electron correlations and ultrafast spin dynamics in fcc Ni

The complex electronic structure of metallic ferromagnets is determined by a balance between exchange interaction, electron hopping leading to band formation, and local Coulomb repulsion. The interplay between the respective terms of the Hamiltonian is of fundamental interest, since it produces most, if not all, of the exotic phenomena observed in the solid state. By combining high energy and temporal resolution in femtosecond time-resolved X-ray absorption spectroscopy with ab initio time-dependent density functional theory we analyze the electronic structure in fcc Ni on the time scale of these interactions in a pump-probe experiment. We distinguish transient broadening and energy shifts in the absorption spectra, which we demonstrate to be caused by electron repopulation and correlation-induced modifications of the electronic structure, respectively. Importantly, the theoretical description of this experimental result hence requires to take the local Coulomb interaction into account, revealing a temporal interplay between band formation, exchange interaction, and Coulomb repulsion.

cond-mat.mtrl-sci↗

arXiv2022

Megahertz-rate Ultrafast X-ray Scattering and Holographic Imaging at the European XFEL

The advent of X-ray free-electron lasers (XFELs) has revolutionized fundamental science, from atomic to condensed matter physics, from chemistry to biology, giving researchers access to X-rays with unprecedented brightness, coherence, and pulse duration. All XFEL facilities built until recently provided X-ray pulses at a relatively low repetition rate, with limited data statistics. Here, we present the results from the first megahertz repetition rate X-ray scattering experiments at the Spectroscopy and Coherent Scattering (SCS) instrument of the European XFEL. We illustrate the experimental capabilities that the SCS instrument offers, resulting from the operation at MHz repetition rates and the availability of the novel DSSC 2D imaging detector. Time-resolved magnetic X-ray scattering and holographic imaging experiments in solid state samples were chosen as representative, providing an ideal test-bed for operation at megahertz rates. Our results are relevant and applicable to any other non-destructive XFEL experiments in the soft X-ray range.

cond-mat.mes-hall↗

arXiv2020

The 1-Megapixel pnCCD Detector for the Small Quantum Systems Instrument at the European XFEL: System and Operation Aspects

The X-ray free-electron lasers that became available during the last decade, like the European XFEL (EuXFEL), place high demands on their instrumentation. Especially at low photon energies below $1\,\text{keV}$, detectors with high sensitivity, and consequently low noise and high quantum efficiency, are required to enable facility users to fully exploit the scientific potential of the photon source. A 1-Megapixel pnCCD detector with a $1024\times 1024$ pixel format has been installed and commissioned for imaging applications at the Nano-Sized Quantum System (NQS) station of the Small Quantum System (SQS) instrument at EuXFEL. The instrument is currently operating in the energy range between $0.5$ and $3\,\text{keV}$ and the NQS station is designed for investigations of the interaction of intense FEL pulses with clusters, nano-particles and small bio-molecules, by combining photo-ion and photo-electron spectroscopy with coherent diffraction imaging techniques. The core of the imaging detector is a pn-type charge coupled device (pnCCD) with a pixel pitch of $75\,μ\text{m}\times 75\,μ\text{m}$. Depending on the experimental scenario, the pnCCD enables imaging of single photons thanks to its very low electronic noise of $3$e$^-$ and high quantum efficiency. Here we present an overview on the EuXFEL pnCCD detector and the results from the commissioning and first user operation at the SQS experiment in June 2019. The detailed descriptions of the detector design and capabilities, its implementation at EuXFEL both mechanically and from the controls side as well as important data correction steps aim to provide useful background for users planning and analyzing experiments at EuXFEL and may serve as a benchmark for comparing and planning future endstations at other FELs.

physics.ins-det↗

arXiv2019

Megahertz single-particle imaging at the European XFEL

The emergence of high repetition-rate X-ray free-electron lasers (XFELs) powered by superconducting accelerator technology enables the measurement of significantly more experimental data per day than was previously possible. The European XFEL will soon provide 27,000 pulses per second, more than two orders of magnitude more than any other XFEL. The increased pulse rate is a key enabling factor for single-particle X-ray diffractive imaging, which relies on averaging the weak diffraction signal from single biological particles. Taking full advantage of this new capability requires that all experimental steps, from sample preparation and delivery to the acquisition of diffraction patterns, are compatible with the increased pulse repetition rate. Here, we show that single-particle imaging can be performed using X-ray pulses at megahertz repetition rates. The obtained results pave the way towards exploiting high repetition-rate X-ray free-electron lasers for single-particle imaging at their full repetition rate.

physics.ins-det↗

arXiv2016

Performance of the LBNL FastCCD for the European XFEL

The European X-ray Free Electron Laser (XFEL.EU) is currently being commissioned in Schenefeld, Germany. From 2017 onwards it will provide spatially coherent X-rays of energies between 0.25\,keV and 25\,keV with a unique timing structure. One of the detectors foreseen at XFEL.EU for the soft X-ray regime (energies below 6\,keV) is a quasi column-parallel readout FastCCD developed by Lawrence Berkeley National Lab (LBNL) specifically for the XFEL.EU requirements. Its sensor has 1920$\times$960 pixels of 30\,$μ$m $\times$30\,$μ$m size with a beam hole in the middle of the sensor. The camera can be operated in full frame and frame store mode. With the FastCCD a frame rate of up to 120~fps can be achieved, but at XFEL.EU the camera settings are optimized for the 10\,Hz XFEL bunch-mode. The detector has been delivered to XFEL.EU. Results of the performance tests and calibration done using the XFEL.EU detector calibration infrastructure are presented quantifying noise level, gain and energy resolution.

physics.ins-det↗

arXiv2015

X-CSIT: a toolkit for simulating 2D pixel detectors

A new, modular toolkit for creating simulations of 2D X-ray pixel detectors, X-CSIT (X-ray Camera SImulation Toolkit), is being developed. The toolkit uses three sequential simulations of detector processes which model photon interactions, electron charge cloud spreading with a high charge density plasma model and common electronic components used in detector readout. In addition, because of the wide variety in pixel detector design, X-CSIT has been designed as a modular platform so that existing functions can be modified or additional functionality added if the specific design of a detector demands it. X-CSIT will be used to create simulations of the detectors at the European XFEL, including three bespoke 2D detectors: the Adaptive Gain Integrating Pixel Detector (AGIPD), Large Pixel Detector (LPD) and DePFET Sensor with Signal Compression (DSSC). These simulations will be used by the detector group at the European XFEL for detector characterisation and calibration. For this purpose, X-CSIT has been integrated into the European XFEL's software framework, Karabo. This will further make it available to users to aid with the planning of experiments and analysis of data. In addition, X-CSIT will be released as a standalone, open source version for other users, collaborations and groups intending to create simulations of their own detectors.

physics.ins-det↗

arXiv2014

Geant4 and beyond: recent progress in precision physics modeling

This extended abstract briefly summarizes ongoing research activity on the evaluation and experimental validation of physics methods for photon and electron transport. The analysis includes physics models currently implemented in Geant4 as well as modeling methods used in other Monte Carlo codes, or not yet considered in general purpose Monte Carlo simulation systems. The validation of simulation models is performed with the support of rigorous statistical methods, which involve goodness-of-fit tests followed by categorical analysis. All results are quantitative, and are fully documented.

physics.comp-ph↗

arXiv2014

Validation of Compton Scattering Monte Carlo Simulation Models

Several models for the Monte Carlo simulation of Compton scattering on electrons are quantitatively evaluated with respect to a large collection of experimental data retrieved from the literature. Some of these models are currently implemented in general purpose Monte Carlo systems; some have been implemented and evaluated for possible use in Monte Carlo particle transport for the first time in this study. Here we present first and preliminary results concerning total and differential Compton scattering cross sections.

physics.comp-ph↗

arXiv2013

Performance of an LPD prototype detector at MHz frame rates under Synchrotron and FEL radiation

A MHz frame rate X-ray area detector (LPD - Large Pixel Detector) is under development by the Rutherford Appleton Laboratory for the European XFEL. The detector will have 1 million pixels and allows analogue storage of 512 images taken at 4.5 MHz in the detector front end. The LPD detector has 500 mm thick silicon sensor tiles that are bump bonded to a readout ASIC. The ASICs preamplifier provides relatively low noise at high speed which results in a high dynamic range of 10^5 photons over an energy range of 5-20 keV. Small scale prototypes of 32x256 pixels (LPD 2-Tile detector) and 256x256 pixels (LPD supermodule detector) are now available for X-ray tests. The performance of prototypes of the detector is reported for first tests under synchrotron radiation (PETRA III at DESY) and Free-Electron-Laser radiation (LCLS at SLAC). The initial performance of the detector in terms of signal range and noise, radiation hardness and spatial and temporal response are reported. The main result is that the 4.5 MHz sampling detection chain is reliably working, including the analogue on-chip memory concept. The detector is at least radiation hard up to 5 MGy at 12 keV. In addition the multiple gain concept has been demonstrated over a dynamic range to 10^4 at 12 keV with a readout noise equivalent to <1 photon rms in its most sensitive mode.

physics.ins-det↗

arXiv2013

Radioactive Decays in Geant4

The simulation of radioactive decays is a common task in Monte-Carlo systems such as Geant4. Usually, a system either uses an approach focusing on the simulations of every individual decay or an approach which simulates a large number of decays with a focus on correct overall statistics. The radioactive decay package presented in this work permits, for the first time, the use of both methods within the same simulation framework - Geant4. The accuracy of the statistical approach in our new package, RDM-extended, and that of the existing Geant4 per-decay implementation (original RDM), which has also been refactored, are verified against the ENSDF database. The new verified package is beneficial for a wide range of experimental scenarios, as it enables researchers to choose the most appropriate approach for their Geant4-based application.

physics.comp-ph↗

arXiv2013

Validation of Geant4-based Radioactive Decay Simulation

Radioactive decays are of concern in a wide variety of applications using Monte-Carlo simulations. In order to properly estimate the quality of such simulations, knowledge of the accuracy of the decay simulation is required. We present a validation of the original Geant4 Radioactive Decay Module, which uses a per-decay sampling approach, and of an extended package for Geant4-based simulation of radioactive decays, which, in addition to being able to use a refactored per-decay sampling, is capable of using a statistical sampling approach. The validation is based on measurements of calibration isotope sources using a high purity Germanium (HPGe) detector; no calibration of the simulation is performed. For the considered validation experiment equivalent simulation accuracy can be achieved with per-decay and statistical sampling.

physics.comp-ph↗

arXiv2013

Status of detector development for the European XFEL

The European X-ray Free Electron Laser (XFEL.EU) will provide as-yet-unrivaled peak brilliance and ultra-short pulses of spatially coherent X-rays with a pulse length of less than 100 fs in the energy range between 0.25 and 25 keV. The high radiation intensity and ultra-short pulse duration will open a window for novel scientific techniques and will allow to explore new phenomena in biology, chemistry, material science, as well as matter at high energy density, atomic, ion and molecular physics. The variety of scientific applications and especially the unique XFEL.EU time structure require adequate instrumentation to be developed in order to exploit the full potential of the light source. To make optimal use of the unprecedented capabilities of the European XFEL and master these vast technological challenges, the European XFEL GmbH has started a detector R&D program. The technology concepts of the detector system presently under development are complementary in their performance and will cover the requirements of a large fraction of the scientific applications envisaged for the XFEL.EU facility. The actual status of the detector development projects which includes ultra-fast 2D imaging detectors, low repetition rate 2D detectors as well as strip detectors for e.g. spectroscopy applications and the infrastructure for the detectors' calibration and tests will be presented. Furthermore, an overview of the forthcoming implementation phase of the European XFEL in terms of detector R&D will be given.

physics.ins-det↗

arXiv2011

Background Simulations of the Wide Field Imager of the ATHENA X-Ray Observatory

The ATHENA X-ray Observatory-IXO is a planned multinational orbiting X-ray observatory with a focal length of 11.5m. ATHENA aims to perform pointed observations in an energy range from 0.1 keV to 15 keV with high sensitivity. For high spatial and timing resolution imaging and spectroscopic observations the 640x640 pixel^2 large DePFET-technology based Wide field Imager (WFI) focal plane detector, providing a field of view of 18 arcsec will be the main detector. Based on the actual mechanics, thermal and shielding design we present estimates for the WFI cosmic ray induced background obtained by the use of Monte-Carlo simulations and possible background reduction measures.

astro-ph.IM↗

arXiv2010

Data libraries as a collaborative tool across Monte Carlo codes

The role of data libraries in Monte Carlo simulation is discussed. A number of data libraries currently in preparation are reviewed; their data are critically examined with respect to the state-of-the-art in the respective fields. Extensive tests with respect to experimental data have been performed for the validation of their content.

physics.comp-ph↗