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Jeffrey Kelling

Publications and source records attributed to Jeffrey Kelling.

At least 19 recordsLinked to original sources

Adaptable phase retrieval for coherent transition radiation spectroscopy based on differentiable physics information

Coherent transition radiation (CTR) spectroscopy is a critical diagnostic for characterizing the longitudinal structure of relativistic electron bunches in laser-plasma and conventional accelerators. In practice, recovering the bunch profile from a measured CTR spectrum is an ill-posed phase-retrieval problem. Traditionally, this is addressed using Gerchberg-Saxton (GS)-type iterative algorithms. However, these implementations often rely on explicit inverse propagators, making them difficult to adapt to sophisticated experimental forward models. In this work, we introduce a flexible gradient-based framework for CTR phase retrieval. By leveraging a differentiable forward model, we propose a phase-only gradient descent (GD-Phase) approach that enforces the measured spectral amplitude as a hard constraint while optimizing the Fourier phase under physical real-space priors. Using synthetic CTR spectra spanning multi-peaked and strongly modulated profiles, we benchmark GD-Phase against traditional GS and a real-space amplitude-parametrized gradient descent (GD-Amp) algorithm. Unlike traditional methods, this formulation allows for the seamless inclusion of arbitrary differentiable experimental effects into the reconstruction loop. We demonstrate that this physics-informed approach not only reproduces the fidelity of GS methods but also establishes a robust baseline for incorporating multi-diagnostic constraints and uncertainty quantification. This enables the systematic extension to higher-dimensional, multimodal, and uncertainty-aware diagnostics, facilitating fast and scalable phase retrieval in realistic experimental settings.

physics.acc-ph

Simulation of Self-Assembled Monolayers of Polyalanine $\alpha$-Helices: Development and Application of an Effective Potential for Film Structure Predictions

Self-assembled monolayers of polyalanine $\alpha$-helices exhibit distinct structural phases with implications for chiral-induced spin selectivity. We combine scanning tunneling microscopy and theoretical modeling to reveal how chiral composition governs supramolecular organization. Enantiopure systems form hexagonal lattices, while racemic mixtures organize into rectangular phases with stripe-like features. Our interaction potentials derived from density-functional based tight binding calculations show that opposite-handed helix pairs exhibit stronger binding and closer packing, explaining the denser racemic structures. Crucially, we demonstrate that the observed STM contrast arises from anti-parallel alignment of opposite-handed helices rather than physical height variations. These findings establish fundamental structure-property relationships for designing peptide-based spintronic materials.

physics.comp-ph

Patch-MLP-Based Predictive Control: Simulation of Upstream Pointing Stabilization for PHELIX Laser System

High-energy laser facilities such as PHELIX at GSI require excellent beam pointing stability for reproducibility and relative independence for future experiments. Beam pointing stability has been traditionally achieved using simple proportional-integral-derivative (PID) control which removes the problem of slow drift, but is limited because of the time delay in knowing the diagnosis and the inertia in the mechanical system associated with mirrors. In this work, we introduce a predictive control strategy where the forecasting of beam pointing errors is performed by a patch-based multilayer perceptron (Patch-MLP) designed to capture local temporal patterns for more robust short-term jitter prediction. The subsequent conversion of these predicted errors into correction signals is handled by a PID controller. The neural network has been trained on diagnostic time-series data to predict beam pointing error. Using the feed-forward controller compensates for system delays. Simulations with a correction mirror placed upstream of the PHELIX pre-amplifier bridge confirm that the predictive control scheme reduces residual jitter compared to conventional PID control. Over a 10-hour dataset the controller maintained stable performance without drift, while standard pointing metrics showed consistent improvements of the order of 10 to 20 percent. The predictive controller operates without drift, and therefore may improve reproducibility and operational efficiency in high energy, low repetition rate laser experiment conditions.

physics.comp-ph

The Artificial Scientist -- in-transit Machine Learning of Plasma Simulations

Increasing HPC cluster sizes and large-scale simulations that produce petabytes of data per run, create massive IO and storage challenges for analysis. Deep learning-based techniques, in particular, make use of these amounts of domain data to extract patterns that help build scientific understanding. Here, we demonstrate a streaming workflow in which simulation data is streamed directly to a machine-learning (ML) framework, circumventing the file system bottleneck. Data is transformed in transit, asynchronously to the simulation and the training of the model. With the presented workflow, data operations can be performed in common and easy-to-use programming languages, freeing the application user from adapting the application output routines. As a proof-of-concept we consider a GPU accelerated particle-in-cell (PIConGPU) simulation of the Kelvin- Helmholtz instability (KHI). We employ experience replay to avoid catastrophic forgetting in learning from this non-steady process in a continual manner. We detail challenges addressed while porting and scaling to Frontier exascale system.

physics.comp-ph

EZ: An Efficient, Charge Conserving Current Deposition Algorithm for Electromagnetic Particle-In-Cell Simulations

We present EZ, a novel current deposition algorithm for particle-in-cell (PIC) simulations. EZ calculates the current density on the electromagnetic grid due to macro-particle motion within a time step by solving the continuity equation of electrodynamics. Being a charge conserving hybridization of Esirkepov's method and ZigZag, we refer to it as ``EZ'' as shorthand for ``Esirkepov meets ZigZag''. Simulations of a warm, relativistic plasma with PIConGPU show that EZ achieves the same level of charge conservation as the commonly used method by Esirkepov, yet reaches higher performance for macro-particle assignment-functions up to third-order. In addition to a detailed description of the functioning of EZ, reasons for the expected and observed performance increase are given, and guidelines for its implementation aiming at highest performance on GPUs are provided.

physics.comp-ph

Dynamical heterogeneity and universality of power-grids

While weak, tuned asymmetry can improve, strong heterogeneity destroys synchronization in the electric power system. We study the level of heterogeneity, by comparing large high voltage (HV) power-grids of Europe and North America. We provide an analysis of power capacities and loads of various energy sources from the databases and found heavy tailed distributions with similar characteristics. Graph topological measures, community structures also exhibit strong similarities, while the cable admittance distributions can be well fitted with the same power-laws (PL), related to the length distributions. The community detection analysis shows the level of synchronization in different domains of the European HV power grids, by solving a set of swing equations. We provide numerical evidence for frustrated synchronization and Chimera states and point out the relation of topology and level of synchronization in the subsystems. We also provide empirical data analysis of the frequency heterogeneities within the Hungarian HV network and find q-Gaussian distributions related to super-statistics of time-lagged fluctuations, which agree well with former results on the Nordic Grid.

physics.soc-ph

Revisiting and modeling power-law distributions in empirical outage data of power systems

The size distribution of planned and forced outages and following restoration times in power systems have been studied for almost two decades and has drawn great interest as they display heavy tails. Understanding of this phenomenon has been done by various threshold models, which are self-tuned at their critical points, but as many papers pointed out, explanations are intuitive, and more empirical data is needed to support hypotheses. In this paper, the authors analyze outage data collected from various public sources to calculate the outage energy and outage duration exponents of possible power-law fits. Temporal thresholds are applied to identify crossovers from initial short-time behavior to power-law tails. We revisit and add to the possible explanations of the uniformness of these exponents. By performing power spectral analyses on the outage event time series and the outage duration time series, it is found that, on the one hand, while being overwhelmed by white noise, outage events show traits of self-organized criticality (SOC), which may be modeled by a crossover from random percolation to directed percolation branching process with dissipation, coupled to a conserved density. On the other hand, in responses to outages, the heavy tails in outage duration distributions could be a consequence of the highly optimized tolerance (HOT) mechanism, based on the optimized allocation of maintenance resources.

cond-mat.stat-mech

Synchronization transitions on connectome graphs with external force

We investigate the synchronization transition of the Shinomoto-Kuramoto model on networks of the fruit-fly and two large human connectomes. This model contains a force term, thus is capable of describing critical behavior in the presence of external excitation. By numerical solution we determine the crackling noise durations with and without thermal noise and show extended non-universal scaling tails characterized by $2< \tau_t < 2.8$, in contrast with the Hopf transition of the Kuramoto model, without the force $\tau_t=3.1(1)$. Comparing the phase and frequency order parameters we find different transition points and fluctuations peaks as in case of the Kuramoto model. Using the local order parameter values we also determine the Hurst (phase) and $\beta$ (frequency) exponents and compare them with recent experimental results obtained by fMRI. We show that these exponents, characterizing the auto-correlations are smaller in the excited system than in the resting state and exhibit module dependence.

cond-mat.dis-nn

Synchronization dynamics on the EU and US power grids

Dynamical simulation of the cascade failures on the EU and USA high-voltage power grids has been done via solving the second-order Kuramoto equation. We show that synchronization transition happens by increasing the global coupling parameter $K$ with metasatble states depending on the initial conditions so that hysteresis loops occur. We provide analytic results for the time dependence of frequency spread in the large $K$ approximation and by comparing it with numerics of $d=2,3$ lattices, we find agreement in the case of ordered initial conditions. However, different power-law (PL) tails occur, when the fluctuations are strong. After thermalizing the systems we allow a single line cut failure and follow the subsequent overloads with respect to threshold values $T$. The PDFs $p(N_f)$ of the cascade failures exhibit PL tails near the synchronization transition point $K_c$. Near $K_c$ the exponents of the PL-s for the US power grid vary with $T$ as $1.4 \le τ\le 2.1$, in agreement with the empirical blackout statistics, while on the EU power grid we find somewhat steeper PL-s characterized by $1.4 \le τ\le 2.4$. Below $K_c$ we find signatures of $T$-dependent PL-s, caused by frustrated synchronization, reminiscent of Griffiths effects. Here we also observe stability growth following the blackout cascades, similar to intentional islanding, but for $K > K_c$ this does not happen. For $T < T_c$, bumps appear in the PDFs with large mean values, known as "dragon king" blackout events. We also analyze the delaying/stabilizing effects of instantaneous feedback or increased dissipation and show how local synchronization behaves on geographic maps.

cond-mat.stat-mech

What makes us humans: Differences in the critical dynamics underlying the human and fruit-fly connectome

Previous simulation studies on human connectomes suggested, that critical dynamics emerge subcrititcally in the so called Griffiths Phases. %This is the consequence of the strong heterogeneity of the graphs. Now we investigate this on the largest available brain network, the $21.662$ node fruit-fly connectome, using the Kuramoto synchronization model. As this graph is less heterogeneous, lacking modular structure and exhibit high topological dimension, we expect a difference from the previous results. Indeed, the synchronization transition is mean-field like, and the width of the transition region is larger than in random graphs, but much smaller than as for the KKI-18 human connectome. This demonstrates the effect of modular structure and dimension on the dynamics, providing a basis for better understanding the complex critical dynamics of humans.

q-bio.NC

Challenges Porting a C++ Template-Metaprogramming Abstraction Layer to Directive-based Offloading

HPC systems employ a growing variety of compute accelerators with different architectures and from different vendors. Large scientific applications are required to run efficiently across these systems but need to retain a single code-base in order to not stifle development. Directive-based offloading programming models set out to provide the required portability, but, to existing codes, they themselves represent yet another API to port to. Here, we present our approach of porting the GPU-accelerated particle-in-cell code PIConGPU to OpenACC and OpenMP target by adding two new backends to its existing C++-template metaprogramming-based offloading abstraction layer alpaka and avoiding other modifications to the application code. We introduce our approach in the face of conflicts between requirements and available features in the standards as well as practical hurdles posed by immature compiler support.

cs.PL

Modelling on the very large-scale connectome

In this review, we discuss critical dynamics of simple nonequilibrium models on large connectomes, obtained by diffusion MRI, representing the white matter of the human brain. In the first chapter, we overview graph theoretical and topological analysis of these networks, pointing out that universality allows selecting a representative network, the KKI-18, which has been used for dynamical simulation. The critical and sub-critical behaviour of simple, two- or three-state threshold models is discussed with special emphasis on rare-region effects leading to robust Griffiths Phases (GP). Numerical results of synchronization phenomena, studied by the Kuramoto model, are also shown, leading to a continuous analog of the GP, termed frustrated synchronization. The models presented here exhibit dynamical scaling behaviour with exponents in agreement with brain experimental data if local homeostasis is provided.

cond-mat.stat-mech

The effect of noise on the synchronization dynamics of the Kuramoto model on a large human connectome graph

We have extended the study of the Kuramoto model with additive Gaussian noise running on the KKI-18 large human connectome graph. We determined the dynamical behavior of this model by solving it numerically in an assumed homeostatic state, below the synchronization crossover point we determined previously. The de-synchronization duration distributions exhibit power-law tails, characterized by the exponent in the range $1.1 < τ_t < 2$, overlapping the in vivo human brain activity experiments by Palva et al. We show that these scaling results remain valid, by a transformation of the ultra-slow eigen-frequencies to Gaussian with unit variance. We also compare the connectome results with those, obtained on a regular cube with $N=10^6$ nodes, related to the embedding space, and show that the quenched internal frequencies themselves can cause frustrated synchronization scaling in an extended coupling space.

nlin.AO

Critical synchronization dynamics of the Kuramoto model on connectome and small world graphs

The hypothesis, that cortical dynamics operates near criticality also suggests, that it exhibits universal critical exponents which marks the Kuramoto equation, a fundamental model for synchronization, as a prime candidate for an underlying universal model. Here, we determined the synchronization behavior of this model by solving it numerically on a large, weighted human connectome network, containing 804092 nodes, in an assumed homeostatic state. Since this graph has a topological dimension $d < 4$, a real synchronization phase transition is not possible in the thermodynamic limit, still we could locate a transition between partially synchronized and desynchronized states. At this crossover point we observe power-law--tailed synchronization durations, with $τ_t \simeq 1.2(1)$, away from experimental values for the brain. For comparison, on a large two-dimensional lattice, having additional random, long-range links, we obtain a mean-field value: $τ_t \simeq 1.6(1)$. However, below the transition of the connectome we found global coupling control-parameter dependent exponents $1 < τ_t \le 2$, overlapping with the range of human brain experiments. We also studied the effects of random flipping of a small portion of link weights, mimicking a network with inhibitory interactions, and found similar results. The control-parameter dependent exponent suggests extended dynamical criticality below the transition point.

cond-mat.dis-nn

Dynamical universality classes of simple growth and lattice gas models

Large scale, dynamical simulations have been performed for the two dimensional octahedron model, describing the Kardar-Parisi-Zhang (KPZ) for nonlinear, or the Edwards-Wilkinson (EW) class for linear surface growth. The autocorrelation functions of the heights and the dimer lattice gas variables are determined with high precision. Parallel random-sequential (RS) and two-sub-lattice stochastic dynamics (SCA) have been compared. The latter causes a constant correlation in the long time limit, but after subtracting it one can find the same height functions as in case of RS. On the other hand the ordered update alters the dynamics of the lattice gas variables, by increasing (decreasing) the memory effects for nonlinear (linear) models with respect to random-sequential. Additionally, we support the KPZ ansatz and the Kallabis-Krug conjecture in $2+1$ dimensions and provide a precise growth exponent value $β=0.2414(2)$. We show the emergence of finite size corrections, which occur long before the steady state roughness is reached.

cond-mat.stat-mech

Suppressing correlations in massively parallel simulations of lattice models

For lattice Monte Carlo simulations parallelization is crucial to make studies of large systems and long simulation time feasible, while sequential simulations remain the gold-standard for correlation-free dynamics. Here, various domain decomposition schemes are compared, concluding with one which delivers virtually correlation-free simulations on GPU Extensive simulations of the octahedron model for $2+1$ dimensional Karda--Parisi--Zhang surface growth, which is very sensitive to correlation in the site-selection dynamics, were performed to show self-consistency of the parallel runs and agreement with the sequential algorithm. We present a GPU implementation providing a speedup of about $30\times$ over a parallel CPU implementation on a single socket and at least $180\times$ with respect to the sequential reference.

physics.comp-ph

Local Scale-Invariance of the 2+1 dimensional Kardar-Parisi-Zhang model

Local Scale-Invariance theory is tested by extensive dynamical simulations of the driven dimer lattice gas model, describing the surface growth of the 2+1 dimensional Kardar-Parisi-Zhang surfaces. Very precise measurements of the universal autoresponse function enabled us to perform nonlinear fitting with the scaling forms, suggested by local scale-invariance (LSI). While the simple LSI ansatz does not seem to work, forms based on logarithmic extension of LSI provide satisfactory description of the full (measured) time evolution of the autoresponse function.

cond-mat.stat-mech

Elastic and Piezoresistive Properties of Nickel Carbides from First-Principles

The nickel--carbon system has received increased attention over the past years due to the relevance of nickel as a catalyst for carbon nanotube and graphene growth, where Nickel carbide intermediates may be involved or carbide interface layers form in the end. Nickel--carbon composite thin films comprising Ni$_3$C are especially interesting in mechanical sensing applications. Due to the meta-stability of nickel carbides, formation conditions and the coupling between mechanical and electrical properties are not yet well understood. Using first-principles electronic structure methods, we calculated the elastic properties of Ni$_3$C, Ni$_2$C and NiC, as well as changes in electronic properties under mechanical strain. We observe that the electronic density of states around the Fermi level does not change under the considered strains of up to 1%, which correspond to stresses up to 3GPa. Relative changes in conductivity of Ni$_3$C range up to maximum values of about 10%.

cond-mat.mtrl-sci