Computer simulation using particles
Computer simulation using particles
Computer simulation of liquids
Computer simulation of liquids
Fast potential theory. II: Layer potentials and discrete sums
Journal of Computational Physics
Fast Fourier transforms for nonequispaced data
SIAM Journal on Scientific Computing
Spectral methods in MATLAB
Understanding Molecular Simulation
Understanding Molecular Simulation
How to Write Fast Numerical Code: A Small Introduction
Generative and Transformational Techniques in Software Engineering II
A geometric nonuniform fast Fourier transform
Journal of Computational Physics
Spectrally accurate fast summation for periodic Stokes potentials
Journal of Computational Physics
| Hi-index | 31.45 |
A spectrally accurate fast method for electrostatic calculations under periodic boundary conditions is presented. We follow the established framework of FFT-based Ewald summation, but obtain a method with an important decoupling of errors: it is shown, for the proposed method, that the error due to frequency domain truncation can be separated from the approximation error added by the fast method. This has the significance that the truncation of the underlying Ewald sum prescribes the size of the grid used in the FFT-based fast method, which clearly is the minimal grid. Both errors are of exponential-squared order, and the latter can be controlled independently of the grid size. We compare numerically to the established SPME method by Essmann et al. and see that the memory required can be reduced by orders of magnitude. We also benchmark efficiency (i.e. error as a function of computing time) against the SPME method, which indicates that our method is competitive. Analytical error estimates are proven and used to select parameters with a great degree of reliability and ease.