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Journal of Computational Physics
Article . 2016 . Peer-reviewed
License: Elsevier TDM
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Article . 2016
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https://dx.doi.org/10.48550/ar...
Article . 2015
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Accurate and efficient computation of nonlocal potentials based on Gaussian-sum approximation

Authors: Lukas Exl; Norbert J. Mauser; Yong Zhang;

Accurate and efficient computation of nonlocal potentials based on Gaussian-sum approximation

Abstract

We introduce an accurate and efficient method for a class of nonlocal potential evaluations with free boundary condition, including the 3D/2D Coulomb, 2D Poisson and 3D dipolar potentials. Our method is based on a Gaussian-sum approximation of the singular convolution kernel and Taylor expansion of the density. Starting from the convolution formulation, for smooth and fast decaying densities, we make a full use of the Fourier pseudospectral (plane wave) approximation of the density and a separable Gaussian-sum approximation of the kernel in an interval where the singularity (the origin) is excluded. Hence, the potential is separated into a regular integral and a near-field singular correction integral, where the first integral is computed with the Fourier pseudospectral method and the latter singular one can be well resolved utilizing a low-order Taylor expansion of the density. Both evaluations can be accelerated by fast Fourier transforms (FFT). The new method is accurate (14-16 digits), efficient ($O(N \log N)$ complexity), low in storage, easily adaptable to other different kernels, applicable for anisotropic densities and highly parallelable.

Related Organizations
Keywords

DYNAMICS, COMPUTING GROUND-STATES, FOS: Physical sciences, convolution integral, 101014 Numerische Mathematik, Coulomb/Poisson/dipole-dipole potential, FOS: Mathematics, NUMERICAL-METHODS, 33F05, 44A35, 65E05, 65R10, 65T50, Mathematics - Numerical Analysis, 101014 Numerical mathematics, Convolution integral, separable Gaussian-sum approximation, NONUNIFORM FFT, Coulomb/Poisson/dipole–dipole potential, nonlocal potential solver, Numerical Analysis (math.NA), Computational Physics (physics.comp-ph), COULOMB, Singular correction integral, singular correction integral, Nonlocal potential solver, KRONECKER-PRODUCT APPROXIMATION, SCHRODINGER-EQUATION, Separable Gaussian-sum approximation, LONG-RANGE INTERACTIONS, Physics - Computational Physics, Numerical methods for integral transforms

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
22
Top 10%
Top 10%
Top 10%
Green
bronze