Scalable PPPM method for long-range interactions in many particle systems
We describe results obtained from a new implementation of Hockney's Particle-Particle Particle-Mesh (PPPM) method for simulating many particle systems interacting via long-range Coulombic potentials. Rather than taking the usual approach, solving Poisson's equation by means of a Fourier transformation, we used an iterative Poisson solver. In a molecular dynamics (MD) simulation the solution from the previous time-step is a very good starting point for the next solution. This reduces the number of iterations per time-step to acceptable values. The iterative scheme has a complexity O(N), and in contrast with the Fourier transform based approach, it is easily implemented on a parallel architecture with a minimum of communication overhead.
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