
arXiv: 1501.04438
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.
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
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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