TITLE:
Non-Uniform FFT and Its Applications in Particle Simulations
AUTHORS:
Yong-Lei Wang, Fredrik Hedman, Massimiliano Porcu, Francesca Mocci, Aatto Laaksonen
KEYWORDS:
Ewald Summation Method; Non-Uniform Fast Fourier Transform; Dissipative Particle Dynamics
JOURNAL NAME:
Applied Mathematics,
Vol.5 No.3,
February
12,
2014
ABSTRACT: Ewald summation method,
based on Non-Uniform FFTs (ENUF) to compute the electrostatic interactions and
forces, is implemented in two different particle simulation schemes to model
molecular and soft matter, in classical
all-atom Molecular Dynamics and in Dissipative Particle Dynamics for
coarse-grained particles. The method combines the traditional Ewald method with
a non-uniform fast Fourier transform library (NFFT), making it highly
efficient. It scales linearly with the number of particles as , while being both robust and accurate. It conserves
both energy and the momentum to float point accuracy. As demonstrated here, it is straight- forward to implement the method in existing computer simulation
codes to treat the electrostatic interactions either between point-charges or charge
distributions. It should be an attractive alternative to mesh-based Ewald
methods.