Related papers: Fast Ewald Summation using Prolate Spheroidal Wave…
We present a fast and accurate algorithm for the evaluation of nonlocal (long-range) Coulomb and dipole-dipole interactions in free space. The governing potential is simply the convolution of an interaction kernel $U(\bx)$ and a density…
We propose a high-precision numerical quadrature framework based on local Fourier extension (LFE) approximations. The method constructs, on each subinterval, a truncated-SVD stabilized local Fourier continuation of the integrand on an…
Accurate blur estimation is essential for high-performance imaging across various applications. Blur is typically represented by the point spread function (PSF). In this paper, we propose a physics-informed PSF learning framework for…
This paper explains existing results for the application of special functions to phase estimation, which is a fundamental topic in quantum information. We focus on two special functions. One is prolate spheroidal wave function, which…
We present a fast algorithm to calculate Coulomb/exchange integrals of prolate spheroidal electronic orbitals, which are the exact solutions of the single-electron, two-center Schr\"odinger equation for diatomic molecules. Our approach…
We present a rigorous Ewald summation formula to evaluate the electrostatic interactions in two-dimensionally periodic planar interfaces of three-dimensional systems. By rewriting the Fourier part of the summation formula of the original…
Phase retrieval from phaseless short-time Fourier transform (STFT) measurements is known to be inherently unstable when measurements are taken with respect to a single window. While an explicit inversion formula exists, it is useless in…
Purpose: To develop an algorithm for robust partial Fourier (PF) reconstruction applicable to diffusion-weighted (DW) images with non-smooth phase variations. Methods: Based on an unrolled proximal splitting algorithm, a neural network…
In this work, we develop a method for rational approximation of the Fourier transform (FT) based on the real and imaginary parts of the complex error function \[ w(z) = e^{-z^2}(1 - {\rm{erf}}(-iz)) = K(x,y) + iL(x,y), \qquad z = x + iy, \]…
Modeling non-stationary processes, where statistical properties vary across the input domain, is a critical challenge in machine learning; yet most scalable methods rely on a simplifying assumption of stationarity. This forces a difficult…
When evaluating the electrostatic potential, periodic boundary conditions in one, two or three of the spatial dimensions are often needed for different applications. The triply periodic Ewald summation formula is classical, and Ewald…
Numeric modeling of electromagnetics and acoustics frequently entails matrix-vector multiplication with block Toeplitz structure. When the corresponding block Toeplitz matrix is not highly sparse, e.g. when considering the electromagnetic…
For fixed $c,$ the Prolate Spheroidal Wave Functions (PSWFs) $\psi_{n, c}$ form a basis with remarkable properties for the space of band-limited functions with bandwidth $c$. They have been largely studied and used after the seminal work of…
Given a time series vector, how can we efficiently compute a specified part of Fourier coefficients? Fast Fourier transform (FFT) is a widely used algorithm that computes the discrete Fourier transform in many machine learning applications.…
The use of Fourier methods in wave-front reconstruction can significantly reduce the computation time for large telescopes with a high number of degrees of freedom. However, Fourier algorithms for discrete data require a rectangular data…
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…
In the present paper, we introduce the multidimensional Clifford prolate spheroidal wave functions (CPSWFs) defined on the unit ball as eigenfunctions of a Clifford differential operator and provide a Galerkin method for their computation…
First-principles density functional theory (DFT) with plane wave (PW) basis set is the most widely used method in quantum mechanical material simulations due to its advantages in accuracy and universality. However, a perceived drawback of…
Maximally-localised Wannier functions (MLWFs) are routinely used to compute from first-principles advanced materials properties that require very dense Brillouin zone integration and to build accurate tight-binding models for scale-bridging…
Energy evaluation using fast Fourier transforms enables sampling billions of putative complex structures and hence revolutionized rigid protein-protein docking. However, in current methods efficient acceleration is achieved only in either…