Non-Uniform FFT and Its Applications in Particle Simulations

• 作者: Aatto Laaksonen Francesca Mocci Fredrik Hedman Massimiliano Porcu Yong-Lei Wang
• 来源期刊: 应用数学(英文)
• 学科: 数学
• 关键词: EWALD SUMMATION Method NON-UNIFORM Fast FOURIER TRANSFORM DISSIPATIVE Particle Dynamics
• 年，卷（期）: 2014,（3）
• 页码范围: 520-541
• 页数: 22页
• 分类号: O1

摘要

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.