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- W2051993838 abstract "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 $U(mathbf{x})$ and a density function $rho(mathbf{x})=|psi(mathbf{x})|^2$ for some complex-valued wave function $psi(mathbf{x})$, permitting the formal use of Fourier methods. These are hampered by the fact that the Fourier transform of the interaction kernel $widehat{U}(mathbf{k})$ has a singularity and/or $widehat{rho}(mathbf{k})ne0$ at the origin $mathbf{k}={bf 0}$ in Fourier (phase) space. Thus, accuracy is lost when using a uniform Cartesian grid in $mathbf{k}$ which would otherwise permit the use of the FFT for evaluating the convolution. Here, we make use of a high-order discretization of the Fourier integral, accelerated by the nonuniform fast Fourier transform (NUFFT). By adopting spherical and polar phase-space discretizations in three and two dimensions, respectively, the singularity in $hat{U}(mathbf{k})$ at the origin is canceled so that only a modest number of degrees of freedom are required to evaluate the Fourier integral, assuming that the density function $(rhomathbf{x})$ is smooth and decays sufficiently quickly as $|mathbf{x}| rightarrow infty$. More precisely, the calculation requires $O(Nlog N)$ operations, where $N$ is the total number of discretization points in the computational domain. Numerical examples are presented to demonstrate the performance of the algorithm." @default.
- W2051993838 created "2016-06-24" @default.
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- W2051993838 date "2014-01-01" @default.
- W2051993838 modified "2023-09-26" @default.
- W2051993838 title "Fast and Accurate Evaluation of Nonlocal Coulomb and Dipole-Dipole Interactions via the Nonuniform FFT" @default.
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- W2051993838 doi "https://doi.org/10.1137/130945582" @default.
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