An NFFT based approach to the efficient computation of dipole-dipole interactions under various periodic boundary conditions

作者：Nestler Franziska^*

来源：Applied Numerical Mathematics, 2016, 105: 25-46.

DOI：10.1016/j.apnum.2016.01.003

• Ewald summation
• Nonequispaced fast Fourier transform
• Particle methods
• Dipole-dipole interactions
• Mixed periodicity
• NFFT
• P2NFFT
• P3M

We present an efficient method to compute the electrostatic fields, torques and forces in dipolar systems, which is based on the fast Fourier transform for nonequispaced data (NFFT). We consider 3d-periodic, 2d-periodic, 1d-periodic as well as 0d-periodic (open) boundary conditions. The method is based on the corresponding Ewald formulas, which immediately lead to an efficient algorithm only in the 3d-periodic case. In the other cases we apply the NFFT based fast summation in order to approximate the contributions of the nonperiodic dimensions in Fourier space. This is done by regularizing or periodizing the involved functions, which depend on the distances of the particles regarding the nonperiodic dimensions. The final algorithm enables a unified treatment of all types of periodic boundary conditions, for which only the precomputation step has to be adjusted.

• 出版日期2016-7