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We present two related techniques to measure the two-point correlation function and the power spectrum with edge correction in any spatial dimensions. The underlying algorithm uses fast Fourier transforms for calculating the two-point…
This paper considers the computation of the matrix exponential $\mathrm{e}^A$ with numerical quadrature. Although several quadrature-based algorithms have been proposed, they focus on (near) Hermitian matrices. In order to deal with…
Using the shift-operator technique, a compact formula for the Fourier transform of a product of two Slater-type orbitals located on different atomic centers is derived. The result is valid for arbitrary quantum numbers and was found to be…
The lasso and elastic net linear regression models impose a double-exponential prior distribution on the model parameters to achieve regression shrinkage and variable selection, allowing the inference of robust models from large data sets.…
The Slater orbitals are the natural basis functions in quantum molecular calculations. Three-center repulsion Coulomb-exchange integrals over Slater orbitals are evaluated analytically with arbitrary orbital exponents, first for linear…
In this paper, we consider the Clenshaw-Curtis-Filon method for the highly oscillatory Bessel transform $\int_0^1x^\alpha (1-x)^\beta f(x) J_{\nu}(\omega x)dx$, where $f$ is a smooth function on $[0, 1]$, and $\nu\geq0.$ The method is based…
Being exact at both short- and long-time limits, the Gaussian approximation is widely used to calculate neutron incoherent inelastic scattering functions in liquids. However, to overcome a few numerical difficulties, extra physical…
Second-order intensity correlations from incoherent emitters can reveal the Fourier transform modulus of their spatial distribution, but retrieving the phase to enable completely general Fourier inversion to real space remains challenging.…
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…
Circular and hyperbolic fractional-order Fourier transformations are actually Weyl pseudo-differential operators. Their associated kernels and symbols are written explicitly. Products of fractional-order Fourier transformations are obtained…
The $N$-point discrete Fourier transform (DFT) is a cornerstone for several signal processing applications. Many of these applications operate in real-time, making the computational complexity of the DFT a critical performance indicator to…
We introduce a numerical method for the approximation of functions which are analytic on compact intervals, except at the endpoints. This method is based on variable transforms using particular parametrized exponential and…
We propose a quadrature-based formula for computing the exponential function of matrices with a non-oscillatory integral on an infinite interval and an oscillatory integral on a finite interval. In the literature, existing quadrature-based…
We introduce two efficient algorithms for computing the partial Fourier transforms in one and two dimensions. Our study is motivated by the wave extrapolation procedure in reflection seismology. In both algorithms, the main idea is to…
Single-center two-electron integration is an important core technology in ab initio calculation of atomic and molecular structures. Therefore, this paper reviews and optimizes the method of Zhao et al., and draws a conclusion: Because this…
Accurately estimating the point spread function (PSF) of an optical system requires solving free-space wave propagation, which entails evaluating a diffraction integral. This integral is traditionally computed numerically using Fast Fourier…
By using the three-term recurrence equation satisfied by a family of orthogonal polynomials, the Christoffel-Darboux-type bilinear generating function and their asymptotic expressions, we obtain quadrature formulas for integral transforms…
We highlight the important role of the Fourier transform in deriving inversion formulas for the integral transforms of tomographic imaging. We demonstrate this principle by deriving inversion formulas for the divergent beam transform and…
It was demonstrated in earlier work that, by approximating its range kernel using shiftable functions, the non-linear bilateral filter can be computed using a series of fast convolutions. Previous approaches based on shiftable approximation…
In this work the authors use their contour integral method to derive a double integral connected to the modified Bessel function of the second kind and express it in terms of the Lerch function. There are some useful results relating double…