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Reconstructing complex magnetization textures from nitrogen-vacancy (NV) magnetometry stray-field measurements presents a challenging inverse problem. In this work, we introduce a physics-informed method that addresses this by incorporating…
The pseudo-4D Doyle-Fuller-Newman (DFN) model enables predictive simulation of lithium-ion batteries with three-dimensional electrode architectures and particle-scale diffusion, extending the standard pseudo-2D (P2D) formulation to fully…
Fourier transform methods are used to analyze functions and data sets to provide frequencies, amplitudes, and phases of underlying oscillatory components. Fast Fourier transform (FFT) methods offer speed advantages over evaluation of…
This work presents a study on the computational homogenization of electro-magneto-mechanically coupled problems through the Virtual Element Method (VEM). VE-approaches have great potential for the homogenization of the physical properties…
In this paper, an optimized efficient VLSI architecture of a pipeline Fast Fourier transform (FFT) processor capable of producing the reverse output order sequence is presented. Paper presents Radix-2 multipath delay architecture for FFT…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
In this paper, we study the impact of computational complexity on the throughput limits of the {\color{black}fast Fourier transform (FFT)} algorithm for {\color{black}orthogonal frequency division multiplexing(OFDM)} waveforms. Based on the…
In this article we present an algorithm to efficiently evaluate the exchange matrix in periodic systems when Gaussian basis set with pseudopotentials are used. The usual algorithm for evaluating exchange matrix scales cubically with the…
The standard particle-in-cell algorithm suffers from grid heating. There exists a gridless alternative which bypasses the deposition step and calculates each Fourier mode of the charge density directly from the particle positions. We show…
This paper introduces a novel Transformed Primal-Dual with variable-metric/preconditioner (TPDv) algorithm, designed to efficiently solve affine constrained optimization problems common in nonlinear partial differential equations (PDEs).…
Large classes of materials systems in physics and engineering are governed by magnetic and electrostatic interactions. Continuum or mesoscale descriptions of such systems can be cast in terms of integral equations, whose direct…
This paper details the purpose, difficulties, theory, implementation, and results of developing a Fast Fourier Transform (FFT) using the prime factor algorithm on an embedded system. Many applications analyze the frequency content of…
Fast, high-order accurate algorithms for electromagnetic scattering from axisymmetric objects are of great importance when modeling physical phenomena in optics, materials science (e.g. meta-materials), and many other fields of applied…
In this paper we consider the numerical solution to the soft-margin support vector machine optimization problem. This problem is typically solved using the SMO algorithm, given the high computational complexity of traditional optimization…
We present a multi-block finite-difference solver for massively parallel Direct Numerical Simulations (DNS) of incompressible flows. The algorithm combines the versatility of a multi-block solver with the method of eigenfunctions…
We propose a novel framework for fast integral operations by uncovering hidden geometries in the row and column structures of the underlying operators. This is accomplished through the \texttt{Questionnaire} algorithm, an iterative…
This work proposes a new precoded filter bank (FB) system via a two-dimensional (2D) fast Fourier transform (2D-FFT). Its structure is similar to Orthogonal Time Frequency Space (OTFS) systems, where the OFDM transmitter is changed to a…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
The Fast Fourier Transform (FFT) is widely used in applications such as MRI, CT, and interferometry; however, because of its dependence on uniformly sampled data, it requires the use of gridding techniques for practical implementation. The…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…