On Optimal Zero-Padding of Kernel Truncation Method

DOI10.1137/23M1550803MaRDI QIDQ6177443zbMATH OpenOpenAlexFDO

Authors

Publication date 17 January 2024

Published in SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/2209.12180

zbMATH Keywords

anisotropic densityconvolution-type nonlocal potentialerror estimateskernel truncation methodoptimal zero-padding

Mathematics Subject Classification ID

Numerical methods for discrete and fast Fourier transforms (65T50)

Abstract: The kernel truncation method (KTM) is a commonly-used algorithm to compute the convolution-type nonlocal potential $Phi(x)=(Uastho)(x),xinmathbb{R}^d$, where the convolution kernel $U(x)$ might be singular at the origin and/or far-field and the density $ho(x)$ is smooth and fast-decaying. In KTM, in order to capture the Fourier integrand's oscillations that is brought by the kernel truncation, one needs to carry out a zero-padding of the density, which means a larger physical computation domain and a finer mesh in the Fourier space by duality. The empirical fourfold zero-padding [ Vico et al J. Comput. Phys. (2016) ] puts a heavy burden on memory requirement especially for higher dimension problems. In this paper, we derive the optimal zero-padding factor, that is, $sqrtd+1$, for the first time together with a rigorous proof. The memory cost is greatly reduced to a small fraction, i.e., $(fracsqrtd+14{)}^d$, of what is needed in the original fourfold algorithm. For example, in the precomputation step, a double-precision computation on a $256^3$ grid requires a minimum $3.4$ Gb memory with the optimal threefold zero-padding, while the fourfold algorithm requires around $8$ Gb where the reduction factor is $frac3764approxfrac35$. Then, we present the error estimates of the potential and density in $d$ dimension. Next, we re-investigate the optimal zero-padding factor for the anisotropic density. Finally, extensive numerical results are provided to confirm the accuracy, efficiency, optimal zero-padding factor for the anisotropic density, together with some applications to different types of nonlocal potential, including the 1D/2D/3D Poisson, 2D Coulomb, quasi-2D/3D Dipole-Dipole Interaction and 3D quadrupolar potential.

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Cited in

(11)

• A fast spectral sum-of-Gaussians method for electrostatic summation in quasi-2D systems
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• A massively parallel performance portable free-space spectral Poisson solver
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• An asymptotic preserving scheme for the defocusing Davey-Stewartson II equation in the semiclassical limit
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• An efficient Fourier spectral eigensolver for computing the Bogoliubov-de Gennes excitations of spin-1 Bose-Einstein condensates

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