Non-Uniform FFT and Its Applications in Particle Simulations
Non-Uniform FFT and Its Applications in Particle Simulations
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DOI：
10.4236/am.2014.53051
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发表时间：
2014-02
影响因子：
1
通讯作者：
Yong-lei Wang;F. Hedman;M. Porcu;F. Mocci;A. Laaksonen
中科院分区：
文献类型：
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作者：
Yong-lei Wang;F. Hedman;M. Porcu;F. Mocci;A. Laaksonen
Ewald求和方法，基于非均匀FFT（ENUF）计算静电相互作用和力，实现在两个不同的粒子模拟方案，以模拟分子和软物质，在经典的全原子分子动力学和耗散粒子动力学的粗粒粒子。该方法将传统的Ewald方法与非均匀快速傅立叶变换库（NFFT）相结合，使其具有很高的效率。它与粒子数呈线性关系，为（）log NN，同时具有鲁棒性和准确性。它将能量和动量都保存到浮点精度。如这里所示，它是直接实现的方法在现有的计算机模拟代码来处理静电相互作用之间的点电荷或电荷分布。它应该是一个有吸引力的替代网格为基础的埃瓦尔德方法。
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 () log NN , while being both robust and accurate. It conserves both energy and the momentum to float point accuracy. As demonstrated here, it is straightforward 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.