Related papers: A Performance-Portable, Massively Parallel Distrib…

The Fast Fourier Transform is extended to functions on finite graphs whose edges are identified with intervals of finite length. Spectral and pseudospectral methods are developed to solve a wide variety of time dependent partial…

Since its inception in 1995, LAMMPS has grown to be a world-class molecular dynamics code, with thousands of users, over one million lines of code, and multi-scale simulation capabilities. We discuss how LAMMPS has adapted to the modern…

Multi-dimensional Fourier transforms are key mathematical building blocks that appear in a wide range of applications from materials science, physics, chemistry and even machine learning. Over the past years, a multitude of software…

Manufacturers have been developing new graphics processing unit (GPU) nodes with large capacity, high bandwidth memory and very high bandwidth intra-node interconnects. This enables moving large amounts of data between GPUs on the same node…

Real-time time-dependent density functional theory (rt-TDDFT) with hybrid exchange-correlation functional has wide-ranging applications in chemistry and material science simulations. However, it can be thousands of times more expensive than…

The short-time Fourier transform (STFT) is widely used for analyzing non-stationary signals. However, its performance is highly sensitive to its parameters, and manual or heuristic tuning often yields suboptimal results. To overcome this…

Fast Fourier Transforms (FFT) are widely used to reduce memory and computational costs in deep learning. However, existing implementations, including standard FFT and real FFT (rFFT), cannot achieve true in-place computation. In particular,…

Kernel methods are powerful tools in statistical learning, but their cubic complexity in the sample size n limits their use on large-scale datasets. In this work, we introduce a scalable framework for kernel regression with O(n log n)…

In this paper, we present an early version of a SYCL-based FFT library, capable of running on all major vendor hardware, including CPUs and GPUs from AMD, ARM, Intel and NVIDIA. Although preliminary, the aim of this work is to seed further…

We present a GPU-accelerated method for muon transport based on histogram sampling that delivers orders of magnitude faster performance than CPU-based Geant4 simulation. Our method employs precomputed histograms of momentum loss and…

We compare different Poisson solvers within the context of an electrostatic Vlasov-Poisson system. These schemes are implemented as part of the IPPL (Independent Parallel Particle Layer) library (Frey et al., 2024), which provides…

We introduce a Fourier-based fast algorithm for Gaussian process regression in low dimensions. It approximates a translationally-invariant covariance kernel by complex exponentials on an equispaced Cartesian frequency grid of $M$ nodes.…

Computing the Sparse Fast Fourier Transform(sFFT) of a K-sparse signal of size N has emerged as a critical topic for a long time. The sFFT algorithms decrease the runtime and sampling complexity by taking advantage of the signal inherent…

We present a computational method for extreme-scale simulations of incompressible turbulent wall flows at high Reynolds numbers. The numerical algorithm extends a popular method for solving second-order finite differences Poisson/Helmholtz…

With large-scale Integral Field Spectroscopy (IFS) surveys of thousands of galaxies currently under-way or planned, the astronomical community is in need of methods, techniques and tools that will allow the analysis of huge amounts of data.…

The quantum Fourier transform (QFT) is a key ingredient of several quantum algorithms and a qudit-specific implementation of the QFT is hence an important step toward the realization of qudit-based quantum computers. This work develops a…

Image segmentation is a very popular and important task in computer vision. In this paper, inverse quantum Fourier transform (IQFT) for image segmentation has been explored and a novel IQFT-inspired algorithm is proposed and implemented by…

We propose a parareal based time parallelization scheme in the phase-space for the particle-in-Fourier (PIF) discretization of the Vlasov-Poisson system used in kinetic plasma simulations. We use PIF with a coarse tolerance for the…

The plane wave method is most widely used for solving the Kohn-Sham equations in first-principles materials science computations. In this procedure, the three-dimensional (3-dim) trial wave functions' fast Fourier transform (FFT) is a…

Quantum computational fluid dynamics (QCFD) offers a promising alternative to classical computational fluid dynamics (CFD) by leveraging quantum algorithms for higher efficiency. This paper introduces a comprehensive QCFD method, including…