NFFT based Ewald summation for electrostatic systems with charges and dipoles

The efficient computation of Coulomb interactions in charged particle systems is of great importance in the field of molecular dynamics simulations. It is widely known that an approximation can be realized based on the Ewald summation approach and the fast Fourier transform (FFT). In the present paper we consider particle systems containing a mixture of N point charges as well as point dipoles. New cutoff errors in the Ewald summation formulas concerning charge–dipole interactions are derived and, moreover, validated by numerical examples. Furthermore, we present for the first time an O(Nlog⁡N) particle mesh algorithm for computing mixed charge–dipole interactions based on the FFT for nonequispaced data (NFFT). We present first numerical results for charge–dipole systems, showing that the introduced method can be tuned to a high precision and verifying the O(Nlog⁡N) scaling. In order to calculate the interactions with dipoles efficiently, two new variants of the NFFT, namely the Hessian NFFT as well as the adjoint gradient NFFT, are derived and implemented. In the context of NFFT, these new variants are of great importance on their own. The presented particle mesh method is an extension of the particle–particle NFFT (P2NFFT) framework. Therefore, all the formerly derived P2NFFT features, which cover for instance the treatment of arbitrary combinations of periodic and non-periodic boundary conditions, the handling of triclinic box shapes and a massively parallel implementation, are now also supported for mixed charge–dipole as well as pure dipole systems. The algorithms are publicly available as a part of the ScaFaCoS library.