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. Introduction With the recent increase in computer power, and the accompanying development of new algorithms, large scale molecular dynamics and Monte Carlo simulations of systems in which particles interact with each other over very long distances ha..