Related papers: Flexible Multi-Dimensional FFTs for Plane Wave Den…
The Discrete Fourier Transform (DFT) is essential for various applications ranging from signal processing to convolution and polynomial multiplication. The groundbreaking Fast Fourier Transform (FFT) algorithm reduces DFT time complexity…
The nonuniform fast Fourier transform (NUFFT) generalizes the FFT to off-grid data. Its many applications include image reconstruction, data analysis, and the numerical solution of differential equations. We present FINUFFT, an efficient…
Conduction transfer functions (CTF) are commonly used in the building services to quickly estimate hourly conduction heat loads through multilayered walls without resorting to expensive, time-consuming solutions of the heat equation. It is…
In this paper, I discuss the challenges in porting hydrodynamic codes to futuristic exascale HPC systems. In particular, we describe the computational complexities of finite difference method, pseudo-spectral method, and Fast Fourier…
We describe the performance of our latest generations of sensitive wide-band high-resolution digital Fast Fourier Transform Spectrometer (FFTS). Their design, optimized for a wide range of radio astronomical applications, is presented.…
Density Functional Tight-Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic or non-periodic systems. We have specifically tailored DFTB…
Fast Fourier Transform (FFT) is an efficient algorithm to compute the Discrete Fourier Transform (DFT) and its inverse. In this paper, we pay special attention to the description of complex-data FFT. We analyze two common descriptions of…
Tools for computing detailed optically thick spectral line profiles out of local thermodynamic equilibrium have always been focused on speed, due to the large computational effort involved. With the Lightweaver framework, we have produced a…
Recent developments in machine learning and signal processing have resulted in many new techniques that are able to effectively capture the intrinsic yet complex properties of hyperspectral imagery. Tasks ranging from anomaly detection to…
Fourier transform (FT) plays a crucial role in a broad range of applications, from enhancement, restoration and analysis through to security, compression and manipulation. The Fourier transform (FT) is a process that converts a function…
Diffuse scattering is a rich source of information about disorder in crystalline materials, which can be modelled using atomistic techniques such as Monte Carlo and molecular dynamics simulations. Modern X-ray and neutron scattering…
Pretrained transformers provide rich, general-purpose embeddings, which are transferred to downstream tasks. However, current transfer strategies: fine-tuning and probing, either distort the pretrained geometric structure of the embeddings…
Discrete Fourier Transform (DFT) libraries are one of the most critical software components for scientific computing. Inspired by FFTW, a widely used library for DFT HPC calculations, we apply compiler technologies for the development of…
Neural networks commonly execute on hardware accelerators such as NPUs and GPUs for their size and computation overhead. These accelerators are costly and it is hard to scale their resources to handle real-time workload fluctuations. We…
This paper aims to address a common challenge in deep learning-based image transformation methods, such as image enhancement and super-resolution, which heavily rely on precisely aligned paired datasets with pixel-level alignments. However,…
Density Functional Theory (DFT) is the de facto workhorse for large-scale electronic structure calculations in chemistry and materials science. While plane-wave DFT implementations remain the most widely used, real-space DFT provides…
Decades accumulation of theory simulations lead to boom in material database, which combined with machine learning methods has been a valuable driver for the data-intensive material discovery, i.e., the fourth research paradigm. However,…
Density Functional Theory (DFT) is widely used for first-principles simulations in chemistry and materials science, but its computational cost remains a key limitation for large systems. Motivated by recent advances in ML-based…
We present a new library for parallel distributed Fast Fourier Transforms (FFT). The importance of FFT in science and engineering and the advances in high performance computing necessitate further improvements. AccFFT extends existing FFT…
Fast multidimensional convolution can be performed naively in quadratic time and can often be performed more efficiently via the Fourier transform; however, when the dimensionality is large, these algorithms become more challenging. A…