arXiv subjects

Philipp Neumann

Publications and source records attributed to Philipp Neumann.

At least 19 recordsLinked to original sources

arXiv2026

Lossless Compression Performance for PETRA III Datasets

Large-scale research facilities increasingly face the challenge of managing rapidly growing data volumes while maintaining sustainable archival infrastructures. We present the first comprehensive study of data heterogeneity and lossless general-purpose compression performance for representative datasets from the PETRA III synchrotron radiation source. Our corpus comprises more than 212 TiB of raw and processed data from ten experiments spanning multiple beamlines, detector systems, and scientific workflows. We observe substantial heterogeneity both between and within experiments, resulting in compression ratios that vary by more than two orders of magnitude across datasets. Evaluating nine widely used lossless compression tools, we find that Zstandard and LZ4 consistently occupy the high-throughput region of the Pareto front, whereas ZPAQ achieves the highest compression ratios. Furthermore, heterogeneous compression strategies that adapt compressor choice to the underlying file category outperform uniform compression policies. Extrapolating from the benchmarked datasets to the full PETRA III non-tape storage system, we estimate achievable compression ratios ranging from approximately 1.6 at $\sim$900 MiB/s throughput to 2.1 at $\sim$2 MiB/s. These results provide a quantitative basis for future archival and storage decisions at PETRA III, its future successor, PETRA IV, and other large-scale scientific facilities.

physics.data-an↗

arXiv2026

PIQC: Scalable Distributed Quantum Computing via Photonic Integration of Designed Molecular Quantum Nodes

There is a growing consensus that large-scale, fault-tolerant quantum computing (FTQC) necessitates high-fidelity photonic interconnects to overcome the scaling limits of monolithic architectures. However, most current platforms were not originally designed for native photonic connectivity and require significant engineering overhead. To overcome these fundamental hardware limitations, we recently introduced a rationally designed organic molecule that serves as an ideal quantum node, featuring a robust qubit-photon interface (QPI) and a long-lived nuclear-spin register. In this work, we present PIQC (Photonic Integrated Quantum Circuits), a distributed architecture designed to scale these molecular nodes into a functional quantum computer. The PIQC framework integrates five mutually reinforcing innovations: (i) Designer molecular qubits, i.e. carbene molecules in an isosteric host that provide millisecond-coherence electron spins with high spectral stability and spin-dependent optical emission, (ii) deterministic nuclear registers made of synthetically placed $^{13}$C or $^{14}$N labels that enable fast ($\sim 1~\mu$s), high-fidelity electron-nuclear gates, (iii) hybrid photonic integration, which allows molecular films to seamlessly integrate with existing mature fabrication technologies, e.g. thin-film lithium niobate (TFLN), (iv) heralded entanglement protocols that can tolerate up to 70% photon loss, and (v) stairway Floquetification, i.e. high-rate quantum low-density parity-check (qLDPC) codes that are converted into Floquet codes, reducing syndrome extraction to weight-two Bell-pair measurements that match PIQC's networked hardware. PIQC offers a hardware-efficient, commercially viable pathway toward a utility-scale quantum computer based on distributed FTQC.

quant-ph↗

arXiv2026

A Single-Molecule Spin-Photon Interface

Optical interfaces that connect long-lived spin qubits to photons are a central requirement for quantum networking and distributed quantum information processing. Currently, solid-state atomic defects are leading candidates due to their inherent spin and optical coherence. Building on these advancements, synthetically tailored molecular systems represent a fundamental change in the field, utilizing precise atomic control and consistent bottom-up assembly. However, the lack of a robust spin-photon interface combining bright fluorescence, high spectral stability, and the persistent spin lifetimes inherent to ground-state systems has prohibited the detection of individual molecular qubits. Here we show that a triplet ground state carbene molecule, embedded within a structurally matched host crystal, functions as a robust spin-photon interface with single-molecule addressability. The system exhibits narrow zero-phonon lines, spectral stability over more than an hour, spin-selective optical transitions and single-molecule optically detected magnetic resonance. Coherent control yields millisecond-scale dynamical-decoupling coherence and tens-of-milliseconds spin relaxation at a temperature of 4.5 K. These results establish molecular qubits as a viable platform for single-emitter quantum optics while preserving the advantages of bottom-up chemical design and processable materials.

quant-ph↗

arXiv2025

Linked Cell Traversal Algorithms for Three-Body Interactions in Molecular Dynamics

In this work, algorithms for the parallel computation of three-body interactions in molecular dynamics are developed. While traversals for the computation of pair interactions are readily available in the literature, here, such traversals are extended to allow for the computation between molecules stored across three cells. A general framework for the computation of three-body interactions in linked cells is described, and then used to implement the corresponding traversals. In addition, our analysis is combined with the commonly used cutoff conditions, because they influence the total workload of the computation of interactions. The combinations between traversals and truncation conditions are validated using the well-known Lennard-Jones fluid. Validation case studies are taken from the literature and configured into homogeneous and inhomogeneous scenarios. Finally, strong scalability and performance in terms of molecule updates are measured at node-level.

cs.CE↗

arXiv2025

Hierarchical Maximum Likelihood Estimation for Time-Resolved NMR Data

Metabolic monitoring and reaction rate estimation using hyperpolarized NMR technology requires accurate quantitative analysis of multidimensional data scenarios. Currently, this analysis is often performed in a two-stage procedure, which is prone to errors in uncertainty propagation and estimation. We propose an approach derived from a Bayesian hierarchical model that intrinsically propagates uncertainties and operates on the full data to maximize the precision at minimal uncertainty. In an analytic treatment, we reduce the estimation procedure to a least-squares optimization problem which can be understood as an extension of the Variable Projection (VarPro) approach for data scenarios with two predictors. We investigate the method's efficacy in two experiments with hyperpolarized metabolites recorded with conventional high-field NMR devices and a micronscale NMR setup using Nitrogen-Vacancy centers in diamond for detection, respectively. In both examples, the new approach improves estimates compared to Fourier methods and proves operational advantages over a two-stage procedure employing VarPro. While the approach presented is motivated by NMR analysis, it is straightforwardly applicable to further estimation scenarios with similar data structure, such as time-resolved photospectroscopy.

q-bio.QM↗

arXiv2025

Quantum Memory Enhanced Multipoint Correlation Spectroscopy for Statistically Polarized NMR

Nuclear magnetic resonance spectroscopy with solid-state spin sensors is a promising pathway for the detection of nuclear spins at the micro- and nanoscale. Although many nanoscale experiments rely on a single sensor spin for the detection of the signal, leveraging spin ensembles can enhance sensitivity, particularly in cases in which the signal merely originates from statistically polarized nuclear spins. In this work, we introduce multipoint correlation spectroscopy, that combines the advantages of two well-established methods -- correlation spectroscopy and quantum heterodyne detection -- to enable temporally efficient measurements of statistically polarized samples at the nanoscale with spin ensembles. We present a theoretical framework for this approach and demonstrate an experimental proof of concept with a nitrogen vacancy center in diamond. We achieve single hertz uncertainty in the estimated signal frequency, highlighting the potential applications of the technique for nanoscale nuclear magnetic resonance.

quant-ph↗

arXiv2025

An improved numerical simulation methodology for nanoparticle injection through aerodynamic lens systems

Aerosol injectors applied in single-particle diffractive imaging experiments demonstrated their potential in efficiently delivering nanoparticles with high density. Continuous optimization of injector design is crucial for achieving high-density particle streams, minimizing background gas, enhancing X-ray interactions, and generating high-quality diffraction patterns. We present an updated simulation framework designed for the fast and effective exploration of the experimental parameter space to enhance the optimization process. The framework includes both the simulation of the carrier gas and the particle trajectories within injectors and their expansion into the experimental vacuum chamber. A hybrid molecular-continuum-simulation method (DSMC/CFD) is utilized to accurately capture the multi-scale nature of the flow. The simulation setup, initial benchmark results of the coupled approach, and the validation of the entire methodology against experimental data are presented.

physics.flu-dyn↗

arXiv2024

Accuracy and Performance Evaluation of Low Density Internal and External Flow Predictions using CFD and DSMC

The Direct Simulation Monte Carlo (DSMC) method was widely used to simulate low density gas flows with large Knudsen numbers. However, DSMC encounters limitations in the regime of lower Knudsen numbers (Kn<0.1). In such cases, approaches from classical computational fluid dynamics (CFD) relying on the continuum assumption are preferred, offering accurate solutions at acceptable computational costs. In experiments aimed at imaging aerosolized nanoparticles in vacuo a wide range of Knudsen numbers occur, which motivated the present study on the analysis of the advantages and drawbacks of DSMC and CFD simulations of rarefied flows in terms of accuracy and computational effort. Furthermore, the potential of hybrid methods is evaluated. For this purpose, DSMC and CFD simulations of the flow inside a convergent-divergent nozzle (internal expanding flow) and the flow around a conical body (external shock generating flow) were carried out. CFD simulations utilize the software OpenFOAM and the DSMC solution is obtained using the software SPARTA. The results of these simulation techniques are evaluated by comparing them with experimental data (1), evaluating the time-to-solution (2) and the energy consumption (3), and assessing the feasibility of hybrid CFD-DSMC approaches (4). Keywords: DSMC; SPARTA; Continuum assumption; Transition regime; Rarefied flow; high-performance computing

physics.flu-dyn↗

arXiv2022

Radio-Frequency Sweeps at {\mu}T Fields for Parahydrogen-Induced Polarization of Biomolecules

Magnetic resonance imaging of $^{13}$C-labeled metabolites enhanced by parahydrogen-induced polarization (PHIP) can enable real-time monitoring of processes within the body. We introduce a robust, easily implementable technique for transferring parahydrogen-derived singlet order into 13C magnetization using adiabatic radio-frequency sweeps at $\mu$T fields. We experimentally demonstrate the applicability of this technique to several molecules, including some molecules relevant for metabolic imaging, where we show significant improvements in the achievable polarization, in some cases reaching above 60%. Furthermore, we introduce a site-selective deuteration scheme, where deuterium is included in the coupling network of a pyruvate ester to enhance the efficiency of the polarization transfer. These improvements are enabled by the fact that the transfer protocol avoids relaxation induced by strongly coupled quadrupolar nuclei.

physics.chem-ph↗

arXiv2022

Power-law scaling of correlations in statistically polarised nano-NMR

Diffusion noise is a major source of spectral line broadening in liquid state nano-scale nuclear magnetic resonance with shallow nitrogen-vacancy centres, whose main consequence is a limited spectral resolution. This limitation arises by virtue of the widely accepted assumption that nuclear spin signal correlations decay exponentially in nano-NMR. However, a more accurate analysis of diffusion shows that correlations survive for a longer time due to a power-law scaling, yielding the possibility for improved resolution and altering our understanding of diffusion at the nano-scale. Nevertheless, such behaviour remains to be demonstrated in experiments. Using three different experimental setups and disparate measurement techniques, we present overwhelming evidence of power-law decay of correlations. These result in sharp-peaked spectral lines, for which diffusion broadening need not be a limitation to resolution.

quant-ph↗

arXiv2021

Macroscopic Hyperpolarization Enhanced with Quantum Optimal Control

Hyperpolarization of nuclear spins enhances nuclear magnetic resonance signals, which play a key role for imaging and spectroscopy in the natural and life sciences. This signal amplification unlocks previously inaccessible techniques, such as metabolic imaging of cancer cells. In this work, electron spins from the photoexcited triplet state of pentacene-doped naphthalene crystals are used to polarize surrounding protons. As existing strategies are rendered less effective by experimental constraints, they are replaced with optimal control pulses designed with RedCRAB. In contrast to previous optimal control approaches, which consider an average single nucleus, this closed-loop optimization is macroscopic. A 28% improvement in signal and 15% faster polarization rate is observed. Additionally, a strategy called Autonomously-optimized Repeated Linear Sweep (ARISE) is introduced to efficiently tailor existing hyperpolarization sequences in the presence of experimental uncertainty to enhance their performance. ARISE is expected to be broadly applicable in many experimental settings.

quant-ph↗

arXiv2021

Hyperpolarized solution-state NMR spectroscopy with optically polarized crystals

Nuclear spin hyperpolarization provides a promising route to overcome the challenges imposed by the limited sensitivity of nuclear magnetic resonance. Here we demonstrate that dissolution of spin-polarized pentacene-doped naphthalene crystals enables transfer of polarization to target molecules via intermolecular cross relaxation at room temperature and moderate magnetic fields (1.45$\,$T). This makes it possible to exploit the high spin polarization of optically polarized crystals while mitigating the challenges of its transfer to external nuclei, particularly of the large distances and prohibitively weak coupling between source and target nuclei across solid-solid or solid-liquid interfaces. With this method, here we inject the highly polarized mixture into a benchtop NMR spectrometer and observe the polarization dynamics for target $^1$H nuclei. Although the spectra are radiation damped due to the high naphthalene magnetization, we describe a procedure to process the data in order to obtain more conventional NMR spectra, and extract the target nuclei polarization. With the entire process occurring on a timescale of one minute, we observe NMR signals enhanced by factors between -200 and -1730 at 1.45$\,$T for a range of small molecules.

physics.chem-ph↗

arXiv2021

Zero- and Low-Field Sensing with Nitrogen Vacancy Centers

Over the years, an enormous effort has been made to establish nitrogen vacancy (NV) centers in diamond as easily accessible and precise magnetic field sensors. However, most of their sensing protocols rely on the application of bias magnetic fields, preventing their usage in zero- or low-field experiments. We overcome this limitation by exploiting the full spin $S=1$ nature of the NV center, allowing us to detect nuclear spin signals at zero- and low-field with a linearly polarized microwave field. As conventional dynamical decoupling protocols fail in this regime, we develop new robust pulse sequences and optimized pulse pairs, which allow us to sense temperature and weak AC magnetic fields and achieve an efficient decoupling from environmental noise. Our work allows for much broader and simpler applications of NV centers as magnetic field sensors in the zero- and low-field regime and can be further extended to three-level systems in ions and atoms.

quant-ph↗

arXiv2020

Quantum Fourier transform for quantum sensing

The Quantum Fourier Transformation ($QFT$) is a key building block for a whole wealth of quantum algorithms. Despite its proven efficiency, only a few proof-of-principle demonstrations have been reported. Here we utilize $QFT$ to enhance the performance of a quantum sensor. We implement the $QFT$ algorithm in a hybrid quantum register consisting of a nitrogen-vacancy (NV) center electron spin and three nuclear spins. The $QFT$ runs on the nuclear spins and serves to process the sensor - NV electron spin signal. We demonstrate $QFT$ for quantum (spins) and classical signals (radio frequency (RF) ) with near Heisenberg limited precision scaling. We further show the application of $QFT$ for demultiplexing the nuclear magnetic resonance (NMR) signal of two distinct target nuclear spins. Our results mark the application of a complex quantum algorithm in sensing which is of particular interest for high dynamic range quantum sensing and nanoscale NMR spectroscopy experiments.

quant-ph↗

arXiv2019

Robust and accurate electric field sensing with solid state spin ensembles

Electron spins in solids constitute remarkable quantum sensors. Individual defect centers in diamond were used to detect individual nuclear spins with nanometer scale resolution, and ensemble magnetometers rival SQUID and vapor cell magnetometers when taking into account room temperature operation and size. NV center spins can also detect electric field vectors, despite their weak coupling to electric fields. %even that of an isolated fundamental charge, despite their weak coupling to electric fields. Here, we employ ensembles of NV center spins to measure macroscopic AC electric vector fields with high precision. We utilize low strain, $^{12}$C enriched diamond to achieve maximum sensitivity and tailor the spin Hamiltonian via proper magnetic field adjustment to map out the AC electric field strength and polarization and arrive at refined electric field coupling constants. For high precision measurements we combine classical lock-in detection with aspects from quantum phase estimation for effective suppression of technical noise. Eventually, this enables $t^{-1/2}$ uncertainty scaling of the electric field strength over extended averaging periods, enabling us to reach a sensitivity down to $10^{-7}$ V/$\mu$m.

cond-mat.mes-hall↗

arXiv2018

Robust and efficient control of spin probes in a complex (biological) environment. Towards sensing of fast temperature fluctuations

We present an optimized scheme for nanoscale measurements of temperature in a complex environment using the nitrogen-vacancy center in nanodiamonds. To this end we combine a Ramsey measurement utilized to temperature determination with advanced optimal control theory. We test our new design on single nitrogen-vacancy centers in bulk diamond and fixed nanodiamonds, achieving better readout signal than with common soft or hard microwave control pulses. We demonstrate temperature readout using rotating nanodiamonds in an agarose matrix. Our method opens the way to measure temperature fluctuations in complex biological environment. The used principle however, is universal and not restricted to temperature sensing.

cond-mat.mes-hall↗

arXiv2018

High-resolution spectroscopy of single nuclear spins via sequential weak measurements

Quantum sensors have recently achieved to detect the magnetic moment of few or single nuclear spins and measure their magnetic resonance (NMR) signal. However, the spectral resolution, a key feature of NMR, has been limited by relaxation of the sensor to a few kHz at room temperature. The spectral resolution of NMR signals from single nuclear spins can be improved by, e.g., using quantum memories, however at the expense of sensitivity. Classical signals on the other hand can be measured with exceptional spectral resolution by using continuous measurement techniques, without compromising sensitivity. To apply these techniques to single-spin NMR, it is critical to overcome the impact of back action inherent of quantum measurements. Here we report sequential weak measurements on a single $^{13}$C nuclear spin. The back-action of repetitive weak measurements causes the spin to undergo a quantum dynamics phase transition from coherent trapping to coherent oscillation. Single-spin NMR at room-temperature with a spectral resolution of 3.8 Hz is achieved. These results enable the use of measurement-correlation schemes for the detection of very weakly coupled single spins.

quant-ph↗

arXiv2018

Nanoscale spin manipulation with pulsed magnetic gradient fields from a hard disc drive writer

The individual and coherent control of solid-state based electron spins is important covering fields from quantum information processing and quantum metrology to material research and medical imaging. Especially for the control of individual spins in nanoscale networks, the generation of strong, fast and localized magnetic fields is crucial. Highly-engineered devices that demonstrate most of the desired features are found in nanometer size magnetic writers of hard disk drives (HDD). Currently, however, their nanoscale operation, in particular, comes at the cost of excessive magnetic noise. Here, we present HDD writers as a tool for the efficient manipulation of single as well as multiple spins. We show that their tunable gradients of up to 100 {\mu}T/nm can be used to spectrally address individual spins on the nanoscale. Their GHz Bandwidth allows to switch control fields within nanoseconds, faster than characteristic timescales such as Rabi and Larmor periods, spin-spin couplings or optical transitions, thus extending the set of feasible spin manipulations. We used the fields to drive spin transitions through non-adiabatic fast passages or enable the optical readout of spin states in strong misaligned fields. Building on these techniques, we further apply the large magnetic field gradients for microwave selective addressing of single spins and show its use for the nanoscale optical colocalization of two emitters.

physics.app-ph↗