Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
1998-07-07
J. Chem. Phys. 109, (1998) 7678
Physics
Condensed Matter
Soft Condensed Matter
18 pages, 8 figures included, revtex style
Scientific paper
10.1063/1.477414
Standard Ewald sums, which calculate e.g. the electrostatic energy or the force in periodically closed systems of charged particles, can be efficiently speeded up by the use of the Fast Fourier Transformation (FFT). In this article we investigate three algorithms for the FFT-accelerated Ewald sum, which attracted a widespread attention, namely, the so-called particle-particle-particle-mesh (P3M), particle mesh Ewald (PME) and smooth PME method. We present a unified view of the underlying techniques and the various ingredients which comprise those routines. Additionally, we offer detailed accuracy measurements, which shed some light on the influence of several tuning parameters and also show that the existing methods -- although similar in spirit -- exhibit remarkable differences in accuracy. We propose combinations of the individual components, mostly relying on the P3M approach, which we regard as most flexible.
Deserno Markus
Holm Christian
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