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DFT is the numerical implementation of Fourier transform (FT), and it has many forms. Ordinary DFT (ODFT) and symmetric DFT (SDFT) are the two main forms of DFT. The most widely used DFT is ODFT, and the phase spectrum of this form is…

Information Theory · Computer Science 2021-08-27 Rui Li

Density functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-correlation (XC) functional, which is known to be a unique…

Computational Physics · Physics 2025-10-14 Vishal Subramanian , Bikash Kanungo , Vikram Gavini

The increasing complexity and scale of photonic and electromagnetic devices demand efficient and accurate numerical solvers. In this work, we develop a parallel overlapping domain decomposition method (DDM) based on the finite-difference…

Optics · Physics 2025-09-26 Zhanwen Wang , Chengnian Huang , Wangtao Lu , Yuntian Chen , Wei E. I. Sha

Tensor processing units (TPUs) are one of the most well-known machine learning (ML) accelerators utilized at large scale in data centers as well as in tiny ML applications. TPUs offer several improvements and advantages over conventional ML…

Hardware Architecture · Computer Science 2024-07-12 Mohammed Elbtity , Peyton Chandarana , Ramtin Zand

The advanced magnetic resonance (MR) image reconstructions such as the compressed sensing and subspace-based imaging are considered as large-scale, iterative, optimization problems. Given the large number of reconstructions required by the…

Computational Engineering, Finance, and Science · Computer Science 2020-06-26 Tianjian Lu , Thibault Marin , Yue Zhuo , Yi-Fan Chen , Chao Ma

We propose a method to recover the sparse discrete Fourier transform (DFT) of a signal that is both noisy and potentially incomplete, with missing values. The problem is formulated as a penalized least-squares minimization based on the…

Optimization and Control · Mathematics 2025-02-07 Wei Kuang , Alexis Montoison , Vishwas Rao , François Pacaud , Mihai Anitescu

We present INQ, a new implementation of density functional theory (DFT) and time-dependent DFT (TDDFT) written from scratch to work on graphical processing units (GPUs). Besides GPU support, INQ makes use of modern code design features and…

Fluxonium qubits combine long coherence times with strong anharmonicity, making them a promising platform for scalable superconducting quantum processors. Recent experiments have demonstrated high-fidelity operations in multi-qubit…

Quantum Physics · Physics 2026-04-30 Guo Xuan Chan , Wangwei Lan , Tenghui Wang , Xizheng Ma , Chunqing Deng , Lijing Jin

Tucker decomposition is one of the most popular models for analyzing and compressing large-scale tensorial data. Existing Tucker decomposition algorithms usually rely on a single solver to compute the factor matrices and core tensor, and…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-10-21 Min Li , Chuanfu Xiao , Chao Yang

An existing hybrid MPI-OpenMP scheme is augmented with a CUDA-based fine grain parallelization approach for multidimensional distributed Fourier transforms, in a well-characterized pseudospectral fluid turbulence code. Basics of the hybrid…

Computational Physics · Physics 2018-08-07 Duane Rosenberg , Pablo D. Mininni , Raghu Reddy , Annick Pouquet

Large deep learning models have demonstrated strong ability to solve many tasks across a wide range of applications. Those large models typically require training and inference to be distributed. Tensor parallelism is a common technique…

Large language model (LLM) inference increasingly depends on multi-GPU execution, yet existing inference parallelization strategies require layer-wise inter-rank synchronization, making end-to-end performance sensitive to workload…

Distributed, Parallel, and Cluster Computing · Computer Science 2026-05-13 Wanqian Li , Jintao Peng , Zongfei Jing , Tianyu Zhang , Ze Long , Xianjie Qiao , Xiaoming Chen , Dongxu Yang , Kefeng Duan , June Yang

Object orientation provides a flexible framework for the implementation of the convolution of arbitrary distributions of real-valued random variables. We discuss an algorithm which is based on the discrete Fourier transformation (DFT) and…

Computation · Statistics 2014-08-07 Peter Ruckdeschel , Matthias Kohl

Nonlinear Fourier division Multiplexing (NFDM) can be realized from modulating the discrete nonlinear spectrum of an $N$-solitary waveform. To generate an $N$-solitary waveform from desired discrete spectrum (eigenvalue and discrete…

Numerical Analysis · Mathematics 2016-05-23 Vahid Aref

Quantum computers open up new avenues for modelling the physical properties of materials and molecules. Density Functional Theory (DFT) is the gold standard classical algorithm for predicting these properties, but relies on approximations…

Quantum Physics · Physics 2024-02-29 Evan Sheridan , Lana Mineh , Raul A. Santos , Toby Cubitt

The truncated Fourier transform (TFT) was introduced by van der Hoeven in 2004 as a means of smoothing the "jumps" in running time of the ordinary FFT algorithm that occur at power-of-two input sizes. However, the TFT still introduces these…

Data Structures and Algorithms · Computer Science 2010-02-01 David Harvey , Daniel S. Roche

This paper presents a multilevel tensor compression algorithm called tensor butterfly algorithm for efficiently representing large-scale and high-dimensional oscillatory integral operators, including Green's functions for wave equations and…

Numerical Analysis · Mathematics 2025-03-27 P. Michael Kielstra , Tianyi Shi , Hengrui Luo , Jianliang Qian , Yang Liu

A mathematical relation between elements of one- and multi-dimensional discrete Fourier transforms (DFT) is found. A method of analysing the multi-dimensional data by their single one-dimensional (1-D) DFT is offered. An experiment of…

Numerical Analysis · Mathematics 2025-10-20 Andrew V. Batrac

We present an efficient real space formalism for hybrid exchange-correlation functionals in generalized Kohn-Sham density functional theory (DFT). In particular, we develop an efficient representation for any function of the real space…

Computational Physics · Physics 2024-06-26 Xin Jing , Phanish Suryanarayana

Paper derives and analyzes a novel block Fast Fourier Transform (FFT) based joint detection algorithm. The paper compares the performance and complexity of the novel block-FFT based joint detector to that of the Cholesky based joint…

Information Theory · Computer Science 2014-10-21 Parthapratim De
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