arXiv subjects

Luca Pennati

Publications and source records attributed to Luca Pennati.

16 recordsLinked to original sources

arXiv2026

Fewer Histories, Faster Paths: Distributed Quantum Circuit Feynman Simulation via History Reduction, Checkpointing, and Pruning

We present a distributed method for exact sparse-output quantum circuit simulation based on the pure Feynman sum-over-histories formulation. The method computes selected computational-basis amplitudes exactly and addresses the exponential growth of the path sum through a reduced history formulation based on internal-wire assignments, determinism propagation, artificial sources, pruning, and checkpointed reuse. Boundary constraints are propagated through deterministic and wire-preserving gates, and explicit branching variables are introduced only where residual ambiguity remains. Shared work across related histories is captured via an autotuned checkpointed partition. The parallel execution model combines decomposition over requested outputs with concurrent history evaluation, while a dynamic server-worker architecture mitigates load imbalance from irregular branching and pruning. Across the circuit families studied, the method adapts to different structural regimes of the reduced history space: zero artificial sources for QFT under backward analysis, substantial speedups from checkpointing and autotuning for amplitude amplification, and a runtime-fidelity tradeoff from threshold pruning for QAOA. On quantum walk circuits, it reconstructs exact selected-output distributions up to 100 qubits and achieves 85% parallel efficiency on 8,192 CPU cores of a supercomputer.

cs.ET↗

arXiv2026

Not Your Usual FFT: QFT$\rightarrow$FFT via Classical Quantum-Circuit Simulation

We introduce QFT$\rightarrow$FFT, a family of HPC FFT libraries that compute the discrete Fourier transform by executing a quantum Fourier transform (QFT) circuit on classical quantum computer simulators. Input arrays are mapped directly to state amplitudes with explicit normalization/indexing, making QFT a drop-in replacement for FFT primitives. A backend-agnostic planner builds a fused-gate schedule and memory layout adapters to increase arithmetic intensity and reduce memory data movement. We implement this design on top of Google's C++ \texttt{qsim} and evaluate OpenMP, AVX, and CUDA backends. On an AMD EPYC Zen2 processor, our AVX performance is on par with that of multithreaded FFTW, utilizing 64 threads. On an NVIDIA A100, the CUDA backend achieves more than $4\times$ lower time than both AVX and FFTW on AMD EPYC Zen2 at larger sizes. We also employ an approximate QFT (AQFT) that truncates small-angle controlled rotations beyond a cutoff $k$, reducing circuit depth and runtime while preserving accuracy.

cs.ET↗

arXiv2026

Post-Moore Technologies for Plasma Simulation: A Community Roadmap

Plasma simulations are among the most computationally demanding scientific workloads, combining high-dimensional kinetic evolution, particle-mesh coupling, field solves, and data-intensive communication. As general-purpose processor scaling slows, post-Moore technologies are being explored to address bottlenecks in data movement, memory access, and power consumption. This paper provides a community perspective on the role of these technologies in plasma simulation, assessing three major classes: reconfigurable and data-path accelerators, non-von Neumann architectures, and quantum computing. Each is evaluated, in a co-design approach, against representative plasma workloads spanning particle-in-cell, continuum Vlasov, gyrokinetic, fluid/MHD, hybrid, and warm dense matter methods. We find that no single technology can replace existing HPC platforms. Instead, three tiers of opportunity emerge: FPGA-class and data-path accelerators offer near-term kernel offload and workflow-level data services, non-von Neumann architectures represent medium-term directions for operator-level acceleration, and quantum computing, although the least mature, is potentially the most disruptive for warm dense matter and inertial confinement fusion microphysics. We outline best practices for selective adoption and identify focused demonstrators, benchmarking, and modular software ecosystems as immediate community priorities.

cs.ET↗

arXiv2026

Mass Matrix Assembly on Tensor Cores for Implicit Particle-In-Cell Methods

Matrix-multiply-accumulate (MMA) units, or tensor cores, are now widespread across modern computing architectures. Yet, their use for particle-grid operators remains limited. In implicit particle methods, mass-matrix assembly is a reduction-dominated kernel in which weighted outer products of interpolation weights are accumulated over particle support. We show that this operation can be reformulated exactly, cell by cell, as a sequence of matrix products matched to hardware MMA tiles. The formulation is general with respect to interpolation order and hardware platform, and applies to both scalar mass matrices and the tensorial block mass matrix arising in implicit in the Energy-Conserving Semi-Implicit Method (ECSIM) for Particle-in-Cell simulations. We introduce particle batching and a support-group decomposition for higher-order shape functions whose stencil extends beyond a single cell, specialize the method to first- and second-order B-spline interpolation, and implement it on NVIDIA tensor cores. The resulting kernels achieve up to 3x over optimized conventional implementations and reduce end-to-end ECSIM runtime by 15%.

cs.CE↗

arXiv2026

BVH-Accelerated Ray Tracing for High-Frequency Electromagnetic Backscattering

As computational complexity in electromagnetics increases with frequency, full-wave solvers become computationally infeasible for electrically large problems. To address this limitation, we present a shooting and bouncing rays (SBR) method for efficiently modeling electromagnetic backscattering of metallic objects in the high-frequency regime. The method couples multi-reflection geometrical-optics ray transport with a physical optics surface integral discretized over ray tubes. To reduce the massive ray-surface intersection search space, we use a bounding volume hierarchy (BVH) and organize the computation as a trace-integrate pipeline. The ray tracing generates hit data, and the physical optics integral is evaluated over valid intersections only. Numerical accuracy is controlled through an incident-ray sampling rule that mitigates phase aliasing in the discretized physical optics integration. The method is accelerated on NVIDIA and AMD GPUs and parallelized with MPI. We validate against analytical Mie solutions for a perfectly electrically conducting (PEC) sphere and demonstrate applicability to a complex aircraft geometry for monostatic radar cross-section prediction.

cs.CE↗

arXiv2026

Making Room for AI: Multi-GPU Molecular Dynamics with Deep Potentials in GROMACS

GROMACS is a de-facto standard for classical Molecular Dynamics (MD). The rise of AI-driven interatomic potentials that pursue near-quantum accuracy at MD throughput now poses a significant challenge: embedding neural-network inference into multi-GPU simulations retaining high-performance. In this work, we integrate the MLIP framework DeePMD-kit into GROMACS, enabling domain-decomposed, GPU-accelerated inference across multi-node systems. We extend the GROMACS NNPot interface with a DeePMD backend, and we introduce a domain decomposition layer decoupled from the main simulation. The inference is executed concurrently on all processes, with two MPI collectives used each step to broadcast coordinates and to aggregate and redistribute forces. We train an in-house DPA-1 model (1.6 M parameters) on a dataset of solvated protein fragments. We validate the implementation on a small protein system, then we benchmark the GROMACS-DeePMD integration with a 15,668 atom protein on NVIDIA A100 and AMD MI250x GPUs up to 32 devices. Strong-scaling efficiency reaches 66% at 16 devices and 40% at 32; weak-scaling efficiency is 80% to 16 devices and reaches 48% (MI250x) and 40% (A100) at 32 devices. Profiling with the ROCm System profiler shows that >90% of the wall time is spent in DeePMD inference, while MPI collectives contribute <10%, primarily since they act as a global synchronization point. The principal bottlenecks are the irreducible ghost-atom cost set by the cutoff radius, confirmed by a simple throughput model, and load imbalance across ranks. These results demonstrate that production MD with near ab initio fidelity is feasible at scale in GROMACS.

cs.DC↗

arXiv2026

Multi-GPU Hybrid Particle-in-Cell Monte Carlo Simulations for Exascale Computing Systems

Particle-in-Cell (PIC) Monte Carlo (MC) simulations are central to plasma physics but face increasing challenges on heterogeneous HPC systems due to excessive data movement, synchronization overheads, and inefficient utilization of multiple accelerators. In this work, we present a portable, multi-GPU hybrid MPI+OpenMP implementation of BIT1 that enables scalable execution on both Nvidia and AMD accelerators through OpenMP target tasks with explicit dependencies to overlap computation and communication across devices. Portability is achieved through persistent device-resident memory, an optimized contiguous one-dimensional data layout, and a transition from unified to pinned host memory to improve large data-transfer efficiency, together with GPU Direct Memory Access (DMA) and runtime interoperability for direct device-pointer access. Standardized and scalable I/O is provided using openPMD and ADIOS2, supporting high-performance file I/O, in-memory data streaming, and in-situ analysis and visualization. Performance results on pre-exascale and exascale systems, including Frontier (OLCF-5) for up to 16,000 GPUs, demonstrate significant improvements in run time, scalability, and resource utilization for large-scale PIC MC simulations.

physics.plasm-ph↗

arXiv2026

Tensor Network Compression for Fully Spectral Vlasov-Poisson Simulation

We propose a numerical method for kinetic plasma simulation in which the phase-space distribution is represented by a low-rank tensor network with an adaptive level of compression. The Vlasov-Poisson system is advanced using a second-order Strang splitting scheme, with the advection and acceleration steps treated spectrally in position and velocity, respectively. By representing both the state and the operators required for time evolution as compressed tensor objects, the propagation can be carried out directly in tensor form without reconstructing the full phase-space grid. The self-consistent electric field is likewise obtained entirely within the tensor formalism through a tensor-based Poisson solver. We validate the approach on Landau damping and the two-stream instability, and find near-indistinguishable agreement with the corresponding full-grid reference while achieving substantial compression of the state representation. Additionally, we examine how varying the degree of compression influences conservation properties, positivity behavior, and computational cost, and show that compressibility varies strongly across the considered dynamical regimes. More broadly, the results point toward a promising class of spectral Eulerian plasma solvers that operate directly on compressed tensor representations.

physics.comp-ph↗

arXiv2026

Enabling AI Deep Potentials for Ab Initio-quality Molecular Dynamics Simulations in GROMACS

State-of-the-art AI deep potentials provide ab initio-quality results, but at a fraction of the computational cost of first-principles quantum mechanical calculations, such as density functional theory. In this work, we bring AI deep potentials into GROMACS, a production-level Molecular Dynamics (MD) code, by integrating with DeePMD-kit that provides domain-specific deep learning (DL) models of interatomic potential energy and force fields. In particular, we enable AI deep potentials inference across multiple DP model families and DL backends by coupling GROMACS Neural Network Potentials with the C++/CUDA backend in DeePMD-kit. We evaluate two recent large-atom-model architectures, DPA2 that is based on the attention mechanism and DPA3 that is based on GNN, in GROMACS using four ab initio-quality protein-in-water benchmarks (1YRF, 1UBQ, 3LZM, 2PTC) on NVIDIA A100 and GH200 GPUs. Our results show that DPA2 delivers up to 4.23x and 3.18x higher throughput than DPA3 on A100 and GH200 GPUs, respectively. We also provide a characterization study to further contrast DPA2 and DPA3 in throughput, memory usage, and kernel-level execution on GPUs. Our findings identify kernel-launch overhead and domain-decomposed inference as the main optimization priorities for AI deep potentials in production MD simulations.

cs.DC↗

arXiv2025

QPU Micro-Kernels for Stencil Computation

We introduce QPU micro-kernels: shallow quantum circuits that perform a stencil node update and return a Monte Carlo estimate from repeated measurements. We show how to use them to solve Partial Differential Equations (PDEs) explicitly discretized on a computational stencil. From this point of view, the QPU serves as a sampling accelerator. Each micro-kernel consumes only stencil inputs (neighbor values and coefficients), runs a shallow parameterized circuit, and reports the sample mean of a readout rule. The resource footprint in qubits and depth is fixed and independent of the global grid. This makes micro-kernels easy to orchestrate from a classical host and to parallelize across grid points. We present two realizations. The Bernoulli micro-kernel targets convex-sum stencils by encoding values as single-qubit probabilities with shot allocation proportional to stencil weights. The branching micro-kernel prepares a selector over stencil branches and applies addressed rotations to a single readout qubit. In contrast to monolithic quantum PDE solvers that encode the full space-time problem in one deep circuit, our approach keeps the classical time loop and offloads only local updates. Batching and in-circuit fusion amortize submission and readout overheads. We test and validate the QPU micro-kernel method on two PDEs commonly arising in scientific computing: the Heat and viscous Burgers' equations. On noiseless quantum circuit simulators, accuracy improves as the number of samples increases. On the IBM Brisbane quantum computer, single-step diffusion tests show lower errors for the Bernoulli realization than for branching at equal shot budgets, with QPU micro-kernel execution dominating the wall time.

cs.ET↗

arXiv2025

An HPC-Inspired Blueprint for a Technology-Agnostic Quantum Middle Layer

We present a blueprint for a quantum middle layer that supports applications across various quantum technologies. Inspired by concepts and abstractions from HPC libraries and middleware, our design is backend-neutral and context-aware. A program only needs to specify its intent once as typed data and operator descriptors. It declares what the quantum registers mean and which logical transformations are required, without committing to gates, pulses, continuous-variable routines, or anneal backend. Such execution details are carried separately in a context descriptor and can change per backend without modifying the intent artifacts. We develop a proof of concept implementation that uses JSON files for the descriptors and two backends: a gate-model path realized with IBM Qiskit Aer simulator and an annealing path realized with D-Wave Ocean's simulated annealer. On a Max-Cut problem instance, the same typed problem runs on both backends by varying only the operator formulation (Quantum Approximated Optimization Algorithm formulation vs. Ising Hamiltonian formulation) and the context. The proposed middle layer concepts are characterized by portability, composability, and its minimal core can evolve with hardware capabilities.

cs.ET↗

arXiv2025

Exascale Implicit Kinetic Plasma Simulations on El~Capitan for Solving the Micro-Macro Coupling in Magnetospheric Physics

Our fully kinetic, implicit Particle-in-Cell (PIC) simulations of global magnetospheres on up to 32,768 of El Capitan's AMD Instinct MI300A Accelerated Processing Units (APUs) represent an unprecedented computational capability that addresses a fundamental challenge in space physics: resolving the multi-scale coupling between microscopic (electron-scale) and macroscopic (global-scale) dynamics in planetary magnetospheres. The implicit scheme of iPIC3D supports time steps and grid spacing that are up to 10 times larger than those of explicit methods, without sacrificing physical accuracy. This enables the simulation of magnetospheres while preserving fine-scale electron physics, which is critical for key processes such as magnetic reconnection and plasma turbulence. Our algorithmic and technological innovations include GPU-optimized kernels, particle control, and physics-aware data compression using Gaussian Mixture Models. With simulation domains spanning 100-1,000 ion skin depths, we reach the global scale of small-to-medium planetary magnetospheres, such as those of Mercury and Ganymede, which supports fully kinetic treatment of global-scale dynamics in systems previously out of reach for fully kinetic PIC codes.

cs.CE↗

arXiv2025

A Hybrid Quantum-Classical Particle-in-Cell Method for Plasma Simulations

We present a hybrid quantum-classical electrostatic Particle-in-Cell (PIC) method, where the electrostatic field Poisson solver is implemented on a quantum computer simulator using a hybrid classical-quantum Neural Network (HNN) using data-driven and physics-informed learning approaches. The HNN is trained on classical PIC simulation results and executed via a PennyLane quantum simulator. The remaining computational steps, including particle motion and field interpolation, are performed on a classical system. To evaluate the accuracy and computational cost of this hybrid approach, we test the hybrid quantum-classical electrostatic PIC against the two-stream instability, a standard benchmark in plasma physics. Our results show that the quantum Poisson solver achieves comparable accuracy to classical methods. It also provides insights into the feasibility of using quantum computing and HNNs for plasma simulations. We also discuss the computational overhead associated with current quantum computer simulators, showing the challenges and potential advantages of hybrid quantum-classical numerical methods.

quant-ph↗

arXiv2025

Discovering Governing Equations of Geomagnetic Storm Dynamics with Symbolic Regression

Geomagnetic storms are large-scale disturbances of the Earth's magnetosphere driven by solar wind interactions, posing significant risks to space-based and ground-based infrastructure. The Disturbance Storm Time (Dst) index quantifies geomagnetic storm intensity by measuring global magnetic field variations. This study applies symbolic regression to derive data-driven equations describing the temporal evolution of the Dst index. We use historical data from the NASA OMNIweb database, including solar wind density, bulk velocity, convective electric field, dynamic pressure, and magnetic pressure. The PySR framework, an evolutionary algorithm-based symbolic regression library, is used to identify mathematical expressions linking dDst/dt to key solar wind. The resulting models include a hierarchy of complexity levels and enable a comparison with well-established empirical models such as the Burton-McPherron-Russell and O'Brien-McPherron models. The best-performing symbolic regression models demonstrate superior accuracy in most cases, particularly during moderate geomagnetic storms, while maintaining physical interpretability. Performance evaluation on historical storm events includes the 2003 Halloween Storm, the 2015 St. Patrick's Day Storm, and a 2017 moderate storm. The results provide interpretable, closed-form expressions that capture nonlinear dependencies and thresholding effects in Dst evolution.

cs.CE↗

arXiv2025

Physics-Aware Compression of Plasma Distribution Functions with GPU-Accelerated Gaussian Mixture Models

Data compression is a critical technology for large-scale plasma simulations. Storing complete particle information requires Terabyte-scale data storage, and analysis requires ad-hoc scalable post-processing tools. We propose a physics-aware in-situ compression method using Gaussian Mixture Models (GMMs) to approximate electron and ion velocity distribution functions with a number of Gaussian components. This GMM-based method allows us to capture plasma features such as mean velocity and temperature, and it enables us to identify heating processes and generate beams. We first construct a histogram to reduce computational overhead and apply GPU-accelerated, in-situ GMM fitting within iPIC3D, a large-scale implicit Particle-in-Cell simulator, ensuring real-time compression. The compressed representation is stored using the ADIOS 2 library, thus optimizing the I/O process. The GPU and histogramming implementation provides a significant speed-up with respect to GMM on particles (both in time and required memory at run-time), enabling real-time compression. Compared to algorithms like SZ, MGARD, and BLOSC2, our GMM-based method has a physics-based approach, retaining the physical interpretation of plasma phenomena such as beam formation, acceleration, and heating mechanisms. Our GMM algorithm achieves a compression ratio of up to $10^4$, requiring a processing time comparable to, or even lower than, standard compression engines.

cs.CE↗

arXiv2025

A Parallel and Highly-Portable HPC Poisson Solver: Preconditioned Bi-CGSTAB with alpaka

This paper presents the design, implementation, and performance analysis of a parallel and GPU-accelerated Poisson solver based on the Preconditioned Bi-Conjugate Gradient Stabilized (Bi-CGSTAB) method. The implementation utilizes the MPI standard for distributed-memory parallelism, while on-node computation is handled using the alpaka framework: this ensures both shared-memory parallelism and inherent performance portability across different hardware architectures. We evaluate the solver's performances on CPUs and GPUs (NVIDIA Hopper H100 and AMD MI250X), comparing different preconditioning strategies, including Block Jacobi and Chebyshev iteration, and analyzing the performances both at single and multi-node level. The execution efficiency is characterized with a strong scaling test and using the AMD Omnitrace profiling tool. Our results indicate that a communication-free preconditioner based on the Chebyshev iteration can speed up the solver by more than six times. The solver shows comparable performances across different GPU architectures, achieving a speed-up in computation up to 50 times compared to the CPU implementation. In addition, it shows a strong scaling efficiency greater than 90% up to 64 devices.

cs.DC↗